Personal Information

Name:                                                                      Tom Ziegler

Date and Place of Birth:                                      September 9, 1945, Copenhagen, Denmark 

Address :                                                                Department of Chemistry, University of Calgary,
                                                                                    Calgary,Alberta,Canada T2N 1N4

Martial status :                                                      Married

Degrees:                                                                    M.Sc. in Theoretical Chemistry, Copenhagen, 1972
                                                                                     Ph.D. in Inorganic/Theoretical Chemistry, Calgary, 1978
 

Citizenship:                                                             Canadian /Danish 
 
 

 back



Major Scholarships and Distinctions  :
 

Graduate :                                                               1974-1977 - National Research Council of Canada Post
                                                                                    Graduate    Scholarship  University of Calgary

Doctoral :                                                                 1978-1980  - Netherlands Organization for the Advancement of
                                                                                    Pure Researc (ZWO)Postdoctoral Fellowship, Free University,
                                                                                    Amsterdam.

                                                                                    1980-1981 -  Natural Sciences and Engineering Research
                                                                                    Council  Postdoctoral Fellowship  McMaster University,
                                                                                    Canada,

Professional:                                                           1981-1986  - Natural Sciences and Engineering Research
                                                                                     Council  University Research Fellow, University of Calgary
 

                                                                                    1988  -  CNC-IUPAC Award (Canadian National Committee-
                                                                                    International  Union of Pure and Applied Chemistry)

                                                                                    1994 -  Alcan Lecture Award (The Canadian Society of
                                                                                    Chemistry )

                                                                                    1996-1999  Canada Council Killam Professor

                                                                                    1997 - Fellow of the Royal Society of Canada

                                                                                    1998 - Finalist for The Alberta Science and Technology award

                                                                                    2000 - Award in Pure and Applied Inorganic Chemistry (The
                                                                                               Canadian Society of Chemistry )

                                                                                     2000 - Canadian Catalysis Lectureship (by the Catalysis Division of the Chemical  Institute of Canada)
 
 

                                                                                     2000 - Fellow of the Royal Danish Academy of
                                                                                               Sciences and Letters

                                                                                     2001 President's Circle Award for Achievement in Research and Creative  Activity Excellence

                                                                                     2001 - Canada Research Chair

                                                                                     2004  - Schrödinger Medal , World Association for
                                                                                     Theoretically Oriented Chemists (WATOC)

                                                                                     2005- Steacie Award (The Canadian Society of Chemistry )
                                                                                    
                                                                                     2007-Elected Fellow of The International Academy for Quantum Molecular Science

                                                                                     2008  Lise Meitner  Award (Israel)
                
                                                                                     2009  Almlöf-Groper Lecture Award (Norway)

                                                                                     2010  CIC Medal  (Canadian Institute of Chemistry)

                                                                                     2011 Senior  Humboldt  Research Award (Germany)

 back



Research and Teaching Appointments  :
 

                                                                                     1986 - 1989 - Assistant Professor, University of Calgary,
                                                                                     Department of  Chemistry

                                                                                      1989-1993  - Associate Professor, University of Calgary,
                                                                                      Department of  Chemistry

                                                                                      1993 - present - Professor, University of Calgary, Department
                                                                                      of  Chemistry
 back




VisitingAppointments  :

                                                                                     1982  - Visiting Professor,  Institute of Molecular Studies,
                                                                                      Okazaki, Japan (June-September)
 

                                                                                     1989 - Visiting Professor, Free University, Amsterdam
                                                                                     (April-July)

                                                                                     1995 - Visiting  Professor, Beijing University, China
                                                                                     (October)

                                                                                     1996-  Visiting Professor, Fribourg University, Switzerland
                                                                                      (April - May)

                                                                                     2010  - Visiting Professor,  The Technical University of Denmark
                                                                                     (March-May)
 back



Other Appointments  :
 

                                                                                      1998 - 2001 Advisory Board , Organometallics , Published  by
                                                                                      the  America  Chemical Society

                                                                                      1998 - 2001 Member of the  grant selection committee at the
                                                                                      Natural Sciences and  Engineering  Research Council  of Canada
                                                                                      for Analytical and Physical   Chemistry

                                                                                      1998 - 2001  President for Organization of  Theoretical Chemists in
                                                                                      Canada

                                                                                       2002 -2005  Secretary for the Mathematical and Physical Sciences Section of the
                                                                                       Royal Society of Canada

                                                                                       2002 - 2005 Academy III Fellowship Selection Committee of the Royal Society of Canada

                                                                                       2005- 2008  Advisory Board ,Journal of Computational Chemistry, Published  by
                                                                                      Wiley

 back




PUBLICATIONS

460  publications  and 26000 citations. H-index 72
back


EDITED BOOKS

Chemical Applications of Density-Functional Theory, B.B. Laird; R.B.Ross and T.Ziegler (Eds.) ACS Symposium Series 629, Washington 1995.
PUBLICATIONS
 back
 
 
 



  PAPERS IN REFEREED JOURNALS



Publications  2014 (456-)

456. M. Shishkin M, Ziegler T. “Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview.” Phys Chem Chem Phys. 16, 1798  7 Feb 2014

457. M. Brela, A. Michalak, P.P. Power, T. Ziegler “Analysis of the Bonding between Two M(μ-NAr#) Monomers in the Dimeric Metal(II) Imido Complexes {M(μ-NAr#)}2 [M = Si, Ge, Sn, Pb; Ar# = C6H3-2,6-(C6H2-2,4,6-R3)2]. The Stabilizing Role Played by R = Me and iPr” Inorg Chem. 53, 2325  9 Feb 2014

458. M.Krykunov, M.Seth, T. Ziegler “Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions” J. Chem. Phys. 140 , 18A502  3 March  2014

459. I. Seidu, M. Krykunov, T. Ziegler “The formulation of a constricted variational density functional theory for double excitations” Molecular Physics,  112, 661-668  10 March 2014

460 Deleebeeck, Lisa; Shishkin, Maxim; Addo, Paul; Birss, Viola; Paulsen, Scott; Ziegler,Tom  "Activation of H2 oxidation at sulphur-exposed Ni surfaces under low temperature SOFC conditions"
Physical chemistry chemical physics : PCCP Volume: 16 Issue: 20 Pages: 9383-93 Published: 2014-Apr-23 





back


Publications  2013 (448-)





448. Sylvester Ndambuki and Tom Ziegler. "An Analysis of Unsupported  Triple and Quadruple Metal-Metal Bonds between Two Homonuclear Group 6 Transition Elements Based on the Combined Natural Orbitals for Chemical Valence and Extented Transition State (NOCV-ETS) Method"  International Journal of Quantum Chemistry 2013, Volume 113, Issue 6, 15 March 2013, Pages: 753–761.

449. John M. H. Lo, Zahra A. Premji, Tom Ziegler, and Peter D. Clark
“First-Principles Investigation of Selective Oxidation of Propane on Clean and Sulfided V2O5 (010) Surfaces” J. Phys. Chem. C, 2013, 117 (21), pp 11258–11274

450. Michael Seth, Tom Ziegler, Marc Steinmetz, and Stefan Grimme “Modeling Transition Metal Reactions with Range-Separated Functionals” J. Chem. Theory Comput., 2013, 9 (5), pp 2286–2299


451. Mykhaylo Krykunov and Tom Ziegler “Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications” J. Chem. Theory Comput., 2013, 9 (6), pp 2761–2773

452. Sylvester Ndambuki and Tom Ziegler “A Theoretical Analysis of Supported Quintuple and Quadruple Chromium–Chromium Bonds” Inorg. Chem., 2013, 52 (7), pp 3860–3869

453. Issaka Seidu, Michael Seth, and Tom Ziegler “Role Played by Isopropyl Substituents in Stabilizing the Putative Triple Bond in Ar′EEAr′ [E = Si, Ge, Sn; Ar′ = C6H3-2,6-(C6H3-2,6-Pri2)2] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pri3)2]”  Inorg. Chem., 2013, 52 (15), pp 8378–8388

454 Zhekova, H.; Seth, M.; Ziegler, T. “ Density Functional Theory Studies on the Structure and Electron Distribution in the Peroxide Intermediate of the Catalytic Cycle of the Multicopper Oxidases" Can. J. Chem., 2013, 91, 847–858.

455  "On the Active Surface State of Nickel-Ceria Solid Oxide Fuel Cell Anodes During Methane Electrooxidation" Papaefthimiou, Vasiliki; Shishkin, Maxim; Niakolas, Dimitris K,:Ziegler,T.
Advanced Energy Materials Volume: 3 Issue: 6 Pages: 762-769 Published: JUN 2013




back

Publications  2012 (439-447)

439. Michael Seth and Tom Ziegler " Range-Separated Exchange Functionals with Slater-Type Functions"
J. Chem. Theory Comput., 2012, 8 (3), pp 901–907.

440. Mykhaylo Krykunov, Stefan Grimme, and Tom Ziegler" Accurate Theoretical Description of the 1La and 1Lb Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation"J. Chem. Theory Comput., 2012, 8 (11), pp 4434–4440.

441. Linta Jose, Michael Seth, and Tom Ziegler. Molecular and Vibrational Structure of Tetroxo d0 Metal Complexes in their Excited States. A Study Based on Time-Dependent Density Functional Calculations and Franck–Condon Theory.J. Phys. Chem. A, 2012, 116 (7), pp 1864–1876.

442. Issaka Seidu, Hristina R. Zhekova, Michael Seth, and Tom Ziegler "Calculation of Exchange Coupling Constants in Triply-Bridged Dinuclear Cu(II) Compounds Based on Spin-Flip Constricted Variational Density Functional Theory" J. Phys. Chem. A, 2012, 116 (9), pp 2268–2277.

443. Sylvester Ndambuki and Tom Ziegler. "Analysis of the Putative Cr–Cr Quintuple Bond in Ar′CrCrAr′ (Ar′ = C6H3-2,6(C6H3-2,6-Pri2)2 Based on the Combined Natural Orbitals for Chemical Valence and Extended Transition State Method"  Inorg. Chem., 2012, 51 (14), pp 7794–7800.

444.  Georg Bender, Thomas Wiegand, Hellmut Eckert, Roland Frçhlich, Constantin G. Daniliuc, Christian Mick-Lichtenfeld, Sylvester Ndambuki, Tom Ziegler, Gerald Kehr, and Gerhard Erker. "Binding of Molecular Magnesium Hydrides to a Zirconocene–Enyne Template"Angew. Chem. Int. Ed. 2012, 51, 8846 –8849.

445. Tom Ziegler, Mykhaylo Krykunov, and John Cullen. "The implementation of a self-consistent constricted variational density functional theory for the description of excited states"J. Chem. Phys. 136, 124107 (2012) .

446. M. Shishkin, T. Ziegler "Structural, electronic, stability and reduction properties of perovskite surfaces: The case of rhombohedral BaCeO3" Surface Science, 2012, 606, pp. 1078-1087.

447.
Seth, Michael; Ziegler, Tom  "Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules  Chemical Physics Volume: 395 Pages: 63-74 Published: 2012

 

back


Publications  2011 (426-438)

426. Michael Seth, Grzegorz Mazur and Tom Ziegler “Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations” Seth M., Mazur G., Ziegler T., Theor. Chem. Acc. 129 (2011) 331


427. John M. H. Lo, Tom Ziegler, and Peter D. Clark “H2S Adsorption on γ-Al2O3 Surfaces: A Density Functional Theory Study” J. Phys. Chem. C, 2011, 115 (5), pp 1899–1910.

428. Tom Ziegler, Mykhaylo Krykunov, and John Cullen “The Application of Constricted Variational Density Functional Theory to Excitations Involving Electron Transitions from Occupied Lone-Pair Orbitals to Virtual π* Orbitals” J. Chem. Theory Comput., 2011, 7 (8), pp 2485–2491.

429. Hristina Zhekova, Michel Seth, and Tom Ziegler “Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin–Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases.” J. Chem. Theory Comput., 2011, 7 (6), pp 1858–1866.

430. Hristina R. Zhekova, Michael Seth, and Tom Ziegler “First Principle Simulation of the Temperature Dependent Magnetic Circular Dichroism of a Trinuclear Copper Complex in the Presence of Zero Field Splitting “J. Phys. Chem. A, 2011, 115 (37), pp 10323–10334.

431. Tebikie Wondimagegn and Tom Ziegler “ The Role of External Alkoxysilane Donors on Stereoselectivity and Molecular Weight in MgCl2-supported Ziegler-Natta Propylene Polymerization: A Density Functional Theory Study.” J. Phys. Chem. A Publication Date (Web): December 9, 2011.

433. Hristina R. Zhekova, Michael Seth, and Tom Ziegler “Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory” J. Chem. Phys. 135, 184105 (2011).

434. John Cullen, Mykhaylo Krykunov, Tom Ziegler “The formulation of a self-consistent constricted variational density functional theory for the description of excited states” Chemical Physics Volume 391, Issue 1, 24 November 2011, Pages 11-18.

435. Mark Rudolph, Tom Ziegler, Jochen Autschbach “Time-dependent density functional theory applied to ligand-field excitations and their circular dichroism in some transition metal complexes” Chemical Physics, Volume 391, Issue 1, 24 November 2011, Pages 92-100.

436. Michael Seth, Tom Ziegler “Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules” Chemical Physics, In Press, Corrected Proof, Available online 17 June 2011.

437.  Dmitry Skachkov, Mykhaylo Krykunov, Tom Ziegler “An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory” Canadian Journal of Chemistry, 2011, 89:(9) 1150-1161.

438. Tom Ziegler “A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes”. Struc. Bond. 2011, 47, 1-39



  back

Publications  2010 (411-425)

1. Elizabeth Hernandez-Marin, Michael Seth and Tom Ziegler “Density Functional Theory Study of the Magnetic Circular Dichroism Spectra of Molybdenyl Complexes”Inorg. Chem., 2010, 49 (13), pp 6066–6076.

2. Elizabeth Hernandez-Marin, Michael Seth and Tom Ziegler “Density Functional Theory Study of the Electron Paramagnetic Resonance Parameters and the Magnetic Circular Dichroism Spectrum for Model Compounds of Dimethyl Sulfoxide Reductase” Inorg. Chem., 2010, 49 (4), pp 1566–1576.

3. Jing Fan, Jochen Autschbach and Tom Ziegler ” Electronic Structure and Circular Dichroism of Tris(bipyridyl) Metal Complexes within Density Functional Theory” Inorg. Chem., 2010, 49 (4), pp 1355–1362.

4. Dmitry Skachkov, Mykhaylo Krykunov, Eugene Kadantsev and Tom Ziegler “The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory” J. Chem. Theory Comput., 2010, 6 (5), pp 1650–1659.

5. John M. H. Lo, Tom Ziegler and Peter D. Clark “SO2 Adsorption and Transformations on γ-Al2O3 Surfaces: A Density Functional Theory Study “J. Phys. Chem. C, 2010, 114 (23), pp 10444–10454.

6. Michael Seth, Tom Ziegler “Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory”  Advances in Inorganic Chemistry, Volume 62, 2010, Pages 41-109.

7. Ali Heidar Pakiari, Samira Siahrostami, Tom Ziegler “ An insight into microscopic properties of aprotic ionic liquids: A DFT study “Journal of Molecular Structure: THEOCHEM, Volume 955, Issues 1-3, 15 September
2010, Pages 47-52.

8. Michael Seth, Grzegorz Mazur and Tom Ziegler “Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations” Theor Chem Acc DOI 10.1007/s00214-010-0819-2

9. Tom Ziegler and Mykhaylo Krykunov “On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory” J. Chem. Phys. 133, 074104 (2010)

10. M. Shishkin and T. Ziegler “Hydrogen Oxidation at the Ni/Yttria-Stabilized Zirconia Interface: A Study Based on Density Functional Theory “ J. Phys. Chem. C, Articles ASAP (As Soon As Publishable) Publication Date (Web): June 9, 2010 (Article) DOI: 10.1021/jp1030575.

11. Hristina R. Zhekova, Michael Seth and Tom Ziegler “A Magnetic and Electronic  Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations” J. Phys. Chem. A, 2010, 114 (21), pp 6308–6321

12. Rafał Kurczab, Mariusz P. Mitoraj, Artur Michalak and Tom Ziegler “Theoretical  Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme” J. Phys. Chem. A, 2010, 114 (33), pp 8581–8590

13. Kadantsev, E.S., Ziegler, T. “First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids “ (2010)Magnetic Resonance in Chemistry

14. Matthew G. Hobbs, Chrissy J. Knapp, Patrick T. Welsh, Javier Borau-Garcia, Tom Ziegler and Roland Roesler Article Anionic N-Heterocyclic Carbenes with N,N′-Bis(fluoroaryl) and N,N′-Bis(perfluoroaryl) Substituents CHEMISTRY - A EUROPEAN JOURNAL  first published online : 27 OCT 2010, DOI: 10.1002/chem.201001698

15. M. Shishkin and T. Ziegler “The Electronic Structure and Chemical Properties of a Ni/CeO2 Anode in a Solid Oxide Fuel Cell: A DFT + U Study” J. Phys. Chem. C, 2010, 114 (49), pp 21411–21416



Publications  2009 (390-410)

1. Eugene S. Kadantsev and Tom Ziegler “Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals J. Phys. Chem. A, 2009, 113, 1327–1334

2. Michael Seth and Tom Ziegler “Magnetic Circular Dichroism Spectrum of Plastocyanin by Calculation “Inorg. Chem., Inorg. Chem., 2009, 48 , 1793–1795

3. Elizabeth Hernandez-Marin and Tom Ziegler “ Theoretical Study of the Oxidation Reaction and Electron Spin Resonance Parameters Involving Sulfite Oxidase Inorg”. Chem., 2009, 48, 1323–1333

4. Natasha M. Galea, Eugene S. Kadantsev and Tom Ziegler “Modeling Hydrogen Sulfide Adsorption on Mo-Edge MoS2 Surfaces under Solid Oxide Fuel Cell Conditions”  J. Phys. Chem. C, 2009, 113 (1), pp 193–203

5. Tebikie Wondimagegn, Dongqi Wang, Abbas Razavi and Tom Ziegler “ In Silico Design of C1- and Cs-Symmetric Fluorenyl-Based Metallocene Catalysts for the Synthesis of High-Molecular-Weight Polymers from Ethylene/Propylene Copolymerization” Organometallics, 2009, 28, 1383–1390

6. Mykhaylo Krykunov, Tom Ziegler, Erik van Lenthe “Hybrid density functional calculations of nuclear magnetic shieldings using Slater-type orbitals and the zeroth-order regular approximationInternational Journal of Quantum Chemistry, 2009, 109, 1676


7. Haras, Alicja; Ziegler, Tom  DFT mechanistic studies on the epoxidation of cyclohexene by non-heme tetraaza manganese complexes,  Can.J.Chem. 2009,87, 33-38.

8. Jechow, Jason; Ziegler, Tom “On the relationship between free energy difference calculations by thermodynamic integration and harmonic frequency analysis” Can.J.Chem. 2009,87, 496-501.

9. Elizabeth Hernandez-Marin, Michael Seth and Tom Ziegler “A Theoretical Study of the Magnetic Circular Dichroism Spectrum for Sulfite Oxidase Based on Time-Dependent Density Functional Theory” Inorg. Chem. 2009, 48, 2880–2886


10. Tom Ziegler,Michael Seth, Mykhaylo Krykunov, Jochen Autschbach, and Fan Wang  “On the relation between time-dependent and variational density functional theory approaches for the determination of excitation energies and transition moments.” J.Chem.Phys. 2009, 130, 154102-(1-8).

11. Natasha M. Galea, John M.H. Lo, Tom Ziegler  “A DFT study on the removal of adsorbed sulfur from a nickel(111) surface: Reducing anode poisoning. Journal of Catalysis 2009, 263, Issue 2, 380-389.
12. 14. Simone Tomasi, Abbas Razavi and Tom Ziegler "Stereoregularity, Regioselectivity, and Dormancy in Polymerizations Catalyzed by  C1-Symmetric Fluorenyl-Based Metallocenes. A Theoretical Study Based on Density  Functional Theory"  Organometallics,   2009, 28 (8), pp 2609–2618

13. Mariusz P. Mitoraj, Artur Michalak and Tom Ziegler “A Combined Charge and Energy Decomposition Scheme for Bond Analysis” J. Chem. Theory Comput., 2009,5 (4), pp 962–975


 14.  M. Shishkin and T. Ziegler “Oxidation of H2, CH4, and CO Molecules at the Interface between Nickel and Yttria-Stabilized Zirconia: A Theoretical Study Based on DFT” J. Phys. Chem. C, 2009, 113 (52), pp 21667–21678

15. Hongjuan Zhu and Tom Ziegler “Probing the Influence of Trans and Leaving Ligands on the Ability of Square-Planar Platinum(II) Complexes to Activate Methane. A Theoretical Study “ Organometallics, 2009, 28, pp 2773–2777





16. Mariusz P. Mitoraj, Artur Michalak and Tom Ziegler “On the Nature of the Agostic  Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. AnAnalysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)” Organometallics, 2009, 28 (13), pp 3727–3733

17. Mykhaylo Krykunov, Tom Ziegler and Erik van Lenthe “Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin-Orbital Coupling Included. Applications to 187Os, 195Pt, and 13C in Heavy- Metal Complexes “ J. Phys. Chem. A, 2009, 113 (43), pp 11495–11500

18.  Mariusz P. Mitoraj, Hongjuan Zhu, Artur Michalak, Tom Ziegler “On the origin of the trans-influence in square planar d8-complexes: A theoretical study International Journal of Quantum Chemistry”  Volume 109, Issue 14, Date: 15 November 2009, Pages: 3379-3386


19.   Mykhaylo Krykunov, Tom Ziegler “On the use of the exact exchange optimized effective potential method for static response properties” International Journal of Quantum Chemistry Volume 109, Issue 14, Date: 15  November 2009, Pages: 3246-3258


   20. Tom Ziegler,  Michael Seth, Mykhaylo Krykunov, Jochen Autschbach and Fan Wang  "Is charge transfer transitions really too difficult for standard density functionals or are they just a problem for time-dependent density functional theory based on a linear response approach" Journal of Molecular Structure: THEOCHEM Volume 914, Issues 1-3, 30 November 2009, Pages 106-109 (special issue on TD-DFT)












back
Publications  2008 (374-389)

1. Correction to “Adsorption and Dissociation of CO on a Fe?Co Alloy (110) Surface: A Theoretical Study”  Lo, J. M. H.; Ziegler, T. J. Phys. Chem. C.; 2008; 112(24); 9114

2. Bond Orbitals from Chemical Valence Theory  Michalak, A.; Mitoraj, M.; Ziegler, T. J. Phys. Chem. A.; (Article); 2008; 112(9); 1933-1939.

3. Implementation of a Density Functional Theory-Based Method for the Calculation of the Hyperfine A-tensor in Periodic Systems with the Use of Numerical and Slater Type Atomic Orbitals: Application to Paramagnetic Defects  Kadantsev, E. S.; Ziegler, T. J. Phys. Chem. A.; (Article); 2008; 112(19); 4521-4526.

4. Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices  Michalak, A.; DeKock, R. L.; Ziegler, T.
J. Phys. Chem. A.; (Article); 2008; 112(31); 7256-7263
 
5. Chemisorption and Reactivity of CHx (x = 0?4) on Fe?Co Alloy Surfaces
Lo, J. M. H.; Ziegler, T. J. Phys. Chem. C.; (Article); 2008; 112(35); 13642-13649.

6. Methane Dissociation on the Ceria (111) Surface
Knapp, D.; Ziegler, T. J. Phys. Chem. C.; (Article); 2008; ASAP


7. Theoretical Comparison of Ketene Dimerization in the Gas and Liquid Phase
Morales, G.; Martinez, R.; Ziegler, T. J. Phys. Chem. A.; (Article); 2008; 112(14); 3192-3200

8. Why Do C1-Symmetric ansa-Zirconocene Catalysts Produce Lower Molecular Weight Polymers for Ethylene/Propylene Copolymerization than for Ethylene/Propylene Homopolymerization?  Wang, D.; Tomasi, S.; Razavi, A.; Ziegler, T. Organometallics; (Article); 2008; 27(12); 2861-2867


9. Adsorption and Decomposition of CO on Stepped Fe(310) Surfaces
Lo, J. M. H.; Ziegler, T. J. Phys. Chem. C.; (Article); 2008; 112(10); 3692-3700.


10. A First-Principle Study of Chain Propagation Steps in the Fischer?Tropsch Synthesis on Fe(100)  Lo, J. M. H.; Ziegler, T. J. Phys. Chem. C.; (Article); 2008; 112(35); 13681-13691

11.  Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices  Michalak, A.; DeKock, R. L.; Ziegler, T.
J. Phys. Chem. A.; (Article); 2008; 112(31); 7256-7263.

12.  Influence of Cis and Trans Ligands in Platinum(II) Complexes on the Ability of the Platinum Center to Activate C−H Bonds. A Density Functional Theory Study
Zhu, H.; Ziegler, T. Organometallics; (Article); 2008; 27(8); 1743-1749.

13.  Theoretical Comparison of Ketene Dimerization in the Gas and Liquid Phase
Morales, G.; Martinez, R.; Ziegler, T. J. Phys. Chem. A.; (Article); 2008; 112(14); 3192-3200.

14.  Magnetic Circular Dichroism of Phthalocyanine (M = Mg, Zn) and Tetraazaporphyrin (M = Mg, Zn, Ni) Metal Complexes. A Computational Study Based on Time-Dependent Density Functional Theory  Peralta, G. A.; Seth, M.; Zhekova, H.; Ziegler, T.
Inorg. Chem.; (Article); 2008; 47(10); 4185-4198

15. On the Origin of Circular Dichroism in Trigonal Dihedral Cobalt (III) Complexes of Unsaturated Bidentate Ligands  Fan, J.; Ziegler, T.
Inorg. Chem.; (Article); 2008; 47(11); 4762-4773

16.Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling  Michael Seth, Tom Ziegler, and Jochen Autschbach J. Chem. Phys. 129, 104105 (2008)

17. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A-terms 
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, and Jochen Autschbach
J. Chem. Phys. 128, 234102 (2008)


18. Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B-terms 
Michael Seth, Mykhaylo Krykunov, Tom Ziegler, Jochen Autschbach, and Arup Banerjee  J. Chem. Phys. 128, 144105 (2008)  

19. On the origin of the trans-influence in square planar d8-complexes: A theoretical study
International Journal of Quantum Chemistry
Early View Mariusz P. Mitoraj, Hongjuan Zhu, Artur Michalak, Tom Ziegler

20. On the origin of circular dichroism in trigonal dihedral d6 complexes of bidentate ligands containing only -orbitals. A qualitative model based on a density functional theory study of -[Co(en)3]3+ Chirality Volume 20, Issue 9, Date: September 2008, Pages: 938-950

21. DFT mechanistic studies on the epoxidation of cyclohexene by non-heme tetraaza manganese complexes Haras, Alicja; Ziegler, Tom, Canadian Journal of Chemistry,2009,33-38

22. "Computational Design of C2-Symmetric Metallocene-Based Catalysts for the Synthesis of High Molecular Weight Polymers from Ethylene/Propylene Copolymerization,"
Wondimagegn, T.; Wang, D.; Razavi, A.; Ziegler, T.  Organometallics 2008, 27, 6434-6439.
back

Publications  2007 (358-373)
back

 


1. Mitoraj, M.; Zhu, H.; Michalak, A.; Ziegler, T. “Relating the Radical Stabilization Energy and Steric Bulk of a Hydrocarbyl Group to the Strength of its Bonds with Metals and Hydrogen. A Theoretical Study”  Organometallics;  2007; 26; 1627-1634.

2. Tomasi, S.; Razavi, A.; Ziegler, T. “Density Functional Theory Investigation into the Stereocontrol of the Syndiospecific Polymerization of Propylene Catalyzed by Cs-Symmetric Zirconocenes “; Organometallics;  2007; 26; 2024-2036.

3. Seth, M.; Autschbach, J.; Ziegler, T.  “Calculation of the B Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach “,  J. Chem. Theory and Comput.;  ; 2007 ,3, 434-447. 

4. Tomasi, S.; Weiss, H.; Ziegler, T. “Termination and Transfer Reactions in the Group Transfer Polymerizations of Acrylates Catalyzed by Mononuclear Early d-Block and f-Block Metallocenes: A DFT Study  “ Organometallics;  2007; 26(9); 2157-2166. 

5. Casanova, D.; Gusarov, S.; Kovalenko, A.; Ziegler, T.Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
J. Chem. Theory and Comput.; (Article); 2007; 3; 458-476.

6.  Autschbach,,J.; Seth,M.; Ziegler,T. “Development of a sum-over-states density functional theory for both electric and magnetic static response properties” J.Chem.Phys. 2007,126,174103.

7. Zhu, H.; Ziegler, T. “Influence of Different Ligands X- (X = F, Cl, Br, I, NO2, CN) on the Rate and Mechanism for Methane Activation by PtCl2X2 in Aqueous Solution. A Density Functional Theory Study” Organometallics ; 2007; 26; 2277-2284.

8. Stapleton, R. A.; Chai, J.; Nuanthanom, A.; Flisak, Z.; Nele, M.; Ziegler, T.; Rinaldi, P. L.; Soares, J. B. P.; Collins, S. “Synthesis of Low Density Poly(ethylene) Using Nickel Iminophosphonamide Complexes” Macromolecules;  2007; 40(9); 2993-3004.

9. Galea N.M; Knapp, D; Ziegler,T. “Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction”
Journal of Catalysis, 2007, 247,20-33.

10. Sheng-Yong Yang, MIng-Li Xiang, Li-Juan Chen, Guo-Bin Xie, Bing Shi, Yu-Quan Wei, Tom Ziegler "Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts: A constraint ab initio molecular dynamics study"
Journal of Computational Chemistry 2007,28,513.

11. Casarin, M.; Finetti, P.; Vittadini, A.; Wang, F.; Ziegler, T.
“ Spin-Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl4, Ti(5-C5H5)Cl3, and Ti(5-C5H5)2Cl2 “ J.Phys.Chem. 2007,111,5270-5279

12. Lo, J. M. H.; Ziegler, T.  “Density Functional Theory and Kinetic Studies of Methanation on Iron Surface”   J. Phys. Chem. C. 2007,  29, 111.

13. Galea, N. M.; Kadantsev, E. S.; Ziegler, T.
“Studying Reduction in Solid Oxide Fuel Cell Activity with Density Functional Theory- Effects of Hydrogen Sulfide Adsorption on Nickel Anode Surface”
J. Phys. Chem. C. 2007, 111,  14457-14468.

14. Lo, J. M. H.; Ziegler, T.
“Theoretical Studies of the Formation and Reactivity of C2 Hydrocarbon Species on the Fe(100) Surface”
J. Phys. Chem. C.; 2007,111, 13149-13162.

15. Peralta, G. A.; Seth, M.; Ziegler, T.
 Magnetic Circular Dichroism of Porphyrins Containing M = Ca, Ni, and Zn. A Computational Study Based on Time-Dependent Density Functional Theory
Inorg. Chem.;  2007; ASAP.

Publications  2006 (345- 357)
 
 1. Mitoraj, M.; Zhu, H.; Michalak, A.; Ziegler, T. "1,3 Geminal Interactions as the Possible Trend Setting Factors for C-H and C-C Bond Energies in Alkanes. Support from a Density Functional
Theory Based Bond Energy Decomposition Study "
J. Org. Chem.; (Article); 2006; 71(24); 9208-9211.

<>2. Gusarov, S.; Ziegler, T.; Kovalenko, A. "Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the
Amsterdam Density Functional Package "
J. Phys. Chem. A.; (Article); 2006; 110(18); 6083-6090.

3. Haras, A.; Anderson, G. D. W.; Michalak, A.; Rieger, B.; Ziegler, T.  "Computational Insight into Catalytic Control of Poly(ethylene-methyl acrylate) Topology
Organometallics; (Article); 2006; 25(19); 4491-4497.


4. Chen, W.; Liu, F.; Matsumoto, K.; Autschbach, J.; Le Guennic, B.; Ziegler, T.; Maliarik, M.; Glaser, J. "Spectral and Structural Characterization of Amidate-Bridged
Platinum-Thallium Complexes with Strong Metal-Metal Bonds "
Inorg. Chem.; (Article); 2006; 45(11); 4526-4536.


5. <>Haras, A.; Anderson, G. D. W.; Michalak, A.; Rieger, B.; Ziegler, T. "Comparative Study on Catalytic Systems for the Alternating and Nonalternating CO/Ethene Copolymerization
Organometallics; (Article); 2006; 25(4); 946-953.

6. Seth, M.; Autschbach, J.; Ziegler, T. "<>Calculation of the B-Term of Magnetic Circular Dichroism. A Time-Dependent Density Functional Theory Approach "
J. Chem. Theory and Comput.; (Article); 2006; ASAP Article;


7. Tomasi, S.; Weiss, H.; Ziegler, T.  "<>Group Transfer Polymerizations of Acrylates Catalyzed by Mononuclear Early d-Block and f-Block Metallocenes: A DFT Study "
Organometallics; (Article); 2006; 25(15); 3619-3630.

8. Yang, S.-Y.; Ziegler, T.<>  "Combined Car-Parrinello QM/MM Dynamic Study on the Propagation and Termination Steps of Ethylene Polymerization Catalyzed by [Cp2ZrR(
-Me)B(C6F5)3] (R = Me, Pr)   Yang, S.-Y.; Ziegler, T.
Organometallics; (Article); 2006; 25(4); 887-900.

 9. Hongjuan Zhu and Tom Ziegler<>  "A theoretical study of the original Shilov reaction involving methane activation by platinum tetrachloride  in an acidic aqueous solution "
Journal of Organometallic Chemistry, Volume 691, Issue 21, 15 October 2006, Pages 4486-4497


10. Fan Wang, Tom Ziegler  "Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory "
International Journal of Quantum Chemistry Volume 106, Issue 12, Date: 2006, Pages: 2545-2550

11. Jingang Guan, Fan Wang, Tom Ziegler, and Hazel Cox .  "Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule "
J. Chem. Phys. 125, 044314 (2006)  


12. Michael Seth and Tom Ziegler   " Calculation of excitation energies of open-shell molecules with spatially degenerate ground states.
II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms  "
<>J. Chem. Phys. 124, 144105 (2006)  

 

back
 

Publications  2005 (317- 344 )

1. Yang, S.-Y., Szabo, M. J., Michalak, A., Weiss, T., Piers, W. E., Jordan, R. F., Ziegler, T., The Exploration of Neutral Azoligand-Based Grubbs Type Palladium(II) Complex as Potential Catalyst for the Copolymerization of Ethylene with Acrylonitrile: A Theoretical Study Based on Density Functional Theory , Organometallics, Volume 24, -- 2005, From Page 1242, To Page 1251, Refereed
 

2.Yang, S.-Y.,Hristov, I.,Fleurat-Lessard, P.,Ziegler, T., Optimizing the Structures of Minimum and Transition State on the Free Energy Surface , J.Chem.Phys, Volume 204, -- 2005, From Page 197, To Page 204, Refereed

3.Vanka, K., Xu, Z.; Ziegler, T., Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization and Chain Termination for the Catalysts [(C6R5N=CH)C4H3N]2PrTi+ (R = F, H) and [bis(5-1-indenyl)dimethylsilane]PrZr+ in the Presence of the Counterion CH3B(C6F5)3- , Organometallics, Volume 24, -- 2005, From Page 419, To Page 430, Refereed

4. Jorge, F. E.,Autschbach, J.,Ziegler, T. , On the Origin of Optical Activity in Tris-diamine Complexes of Co(III) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory , J.A,.Chem.Soc., -- 2005, From Page 975, To Page 985, Refereed

5.Tobisch, S.,Ziegler, T. , Catalytic Oligomerization of Ethylene to Higher Linear -Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts: Toward the Computational Design of Zirconium- and Hafnium-Based Ethylene Trimerization Catalysts , Organometallics, -- 2005, From Page 256, To Page 265, Refereed

6.Cheong, M., Ziegler, T. , Density Functional Study of the Oxidative Addition Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]- (M = Rh, Ir) , Organometallics, -- 2005, From Page 3053, To Page 3058, Refereed

7.Wondimagegn, T., Xu, Z.,Vanka, K.,Ziegler, T.  , Possible Thermal Decomposition Routes in [MeB(C6F5)3]-[L2TiMe+] as Deactivation Pathways in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation , Organometallics, Volume 24, -- 2005, From Page 2076, To Page 2085, Refereed

8.DeKock, R. L.,Hristov, I. H., Anderson, G. D. W.; Gottker-Schnetmann, I., Mecking, S.,Ziegler, T. , Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes II: Deactivation of the Catalyst by a Wacker-Type Reaction , Organometallic, Volume 24, -- 2005, From Page 2679, To Page 2687, Refereed

9.Haras, A.,Michalak, A.,Rieger, B.,Ziegler, T.  , Theoretical Analysis of Factors Controlling the Nonalternating CO/C2H4 Copolymerization , J.Am.Chem.Soc, Volume 127, -- 2005, From Page 8765, To Page 8774, Refereed

10. Szabo, M. J., Galea, N. M.,Michalak, A.,Yang, S.-Y.,Groux, L. F.,Piers, W. E.,Ziegler, T. , Copolymerization of Ethylene with Polar Monomers by Anionic Substitution. Theoretical Study Based on Acrylonitrile and the Brookhart Diimine Catalyst , Organometallics, Volume 24, -- 2005, From Page 2147, To Page 2156, Refereed
 

�11.Seth, M., Senn, H. M.,Ziegler, T.  , The Influence of Solvation and Finite Temperatures on the Wittig Reaction: A Theoretical Study , J. Phys. Chem. A., Volume 109, -- 2005, From Page 5136, To Page 5143, Refereed
 

�12.Groux, L. F., Weiss, T.,Reddy, D. N., Chase, P. A.,Piers, W. E.,Ziegler, T., Parvez, M.,Benet-Buchholz, J.  , Insertion of Acrylonitrile into Palladium Methyl Bonds in Neutral and Anionic Pd(II) Complexes , J. Am. Chem. Soc., Volume 127, -- 2005, From Page 1854, To Page 1869, Refereed

13.Fan Wang, Tom Ziegler, Erik van Lenthe, Stan van Gisbergen, and Evert Jan Baerends ��� , The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry , J. Chem. Phys., Volume 122, -- 2005, From Page 204103, To Page 204113, Refereed

14.Michael Seth, Tom Ziegler, and Jochen Autschbach ��� � , Ab initio Calculation of the C/D Ratio of Magnetic Circular Dichroism , J. Chem. Phys., Volume 122, -- 2005, From Page 094112, To Page 094122, Refereed

15.Fan Wang ,Tom Ziegler ��� � , The performance of time-dependent density functional theory based on a noncollinear exchange-correlation potential in the calculations of excitation energies , J. Chem. Phys. , Volume 122, -- 2005, From Page 0741099, To Page 0741108, Refereed
 

�16.Mykhaylo Krykunov, Arup Banerjee, Tom Ziegler, and Jochen Autschbach ��� , Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules , J. Chem. Phys., Volume 122, -- 2005, From Page 075105, To Page 075116, Refereed

17.Arup Banerjee, Jochen Autschbach, Tom Ziegler , A gauge-origin independent expression for the Verdet constant within the time-dependent density functional theory , nternational Journal of Quantum Chemistry, Volume 101, -- 2005, From Page 572, To Page 578, Refereed
 

18.Flisak, Z..,Ziegler, T. , DFT Study of Ethylene and Propylene Copolymerization over a Heterogeneous Catalyst with a Coordinating Lewis Base , Macromolecules, Volume 38, -- 2005, From Page 9865, To Page 9872, Refereed
 

�19.Hristov, I. H.,DeKock,R., Anderson, G. D. W., Gottker-Schnetmann, I., Mecking, S.;,Ziegler, T.  , Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complees: 1. Water Coplexation and Hydrolysis of the Growing Chain, Inorganic Chemistry, Volume 44, -- 2005, From Page 7806, To Page 7818, Refereed
 

�20. Ziegler, T.,Autschbach, J. , Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms , Chem. Rev., Volume 105, -- 2005, From Page 2695, To Page 2722, Refereed
 

21.Fan Wang ,Tom Ziegler 123, 194102 (2005) , Theoretical study of the electronic spectra of square-planar platinum (II) complexes based on the two-component relativistic time-dependent density-functional theory , J. Chem. Phys. , Volume 123, -- 2005, From Page 194102, To Page 194112, Refereed
 

22. Fan Wang , Tom Ziegler 123, 154102 (2005) , A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect , J. Chem. Phys. , Volume 123, -- 2005, From Page 154102, To Page 154114, Refereed
 


,23. Seth,M., Ziegler,T.  Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. I. Transformed reference via an intermediate configuration Kohn-Sham density-functional theory and applications to d1 and d2 systems with octahedral and tetrahedral symmetries , J. Chem. Phys., Volume 123, -- 2005, From Page 144105, To Page 144119, Refereed
 


24. Paul Fleurat-Lessard and Tom Ziegler , 084101 (2005) �, Tracing the minimum-energy path on the free-energy surface , J. Chem. Phys. , Volume 123, -- 2005, From Page 084101, To Page 084118, Refereed
 

25. Tom Ziegler, Kumar Vanka and Zhitao Xu, The influence of the counterion B(C6F5)3CH3? and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R�=�Me,Pr). A density functional study�, Comptes Rendus Chimie, Volume 8, -- 2005, From Page 1552, To Page 1565, Refereed
 

�26. Szabo,M.J., Galea,N.M., Michalak,A., Yang,S-Y., Groux,L.F., Piers,W.E., Ziegler,T. , Copolymerization of Ethylene with Polar Monomers: Chain Propagation ans Side Reactions. A DFT Theoretical Study Using Wwitterionic Ni(II) and Pd(II) Catalysts, J.Am.Chem.Soc., Volume 127, -- 2005, From Page 14692, To Page 14703, Refereed
 


27. Michalak,A.; Ziegler,T. Late Transition Metals as Homo- and Co-Polymerization Catalysts, Theoretical Aspects of Transition Metal Catalysis, From Page 145, To Page 186, Refereed

28. G. Fronzoni, M. Stener, P. Decleva, F. Wang, T. Ziegler E. van Lenthe and  E. J. Baerends   "Spin-Orbit Relativistic Time Dependent Density Functional Theory  calculations for the description of core electron excitations: TiCl4 case study"
 Chem. Phys. Lett., 416 (2005) 56-63.
 
 
 

back
 

Publications  2004 (296-316 )
Articles in journal

1. Xu, Z., Vanka, K., Ziegler, T., Influence of the Counterion MeB(C6F5)3- and Solvent Effects on Ethylene Polymerization Catalyzed by [(CpSiMe2NR)TiMe]+: A Combined Density Functional Theory and Molecular Mechanism Study, Organometallics, Volume 23, Issue 1, -- 2004, From Page 104, To Page 116, Refereed

2.Senn, H. M., Ziegler, T. , Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation , Organometallics, Volume 23, -- 2004, From Page 2980, To Page 2988, Refereed
 

3.Balcells, D., Maseras, F., Keay, B. A., Ziegler, T. , Polyene Cyclization by a Double Intramolecular Heck Reaction. A DFT Study , Organometallics, Volume 23, -- 2004, From Page 2784, To Page 2798, Refereed
 
 

4.Szabo, M. J., Jordan, R. F., Michalak, A., Piers, W. E., Weiss, T.,Yang, S.-Y., Ziegler, T. , Polar Copolymerization by a Palladium-Diimine-Based Catalyst. Influence of the Catalyst Charge and Polar Substituent on Catalyst Poisoning and Polymerization Activity. A Density Functional Theory Study , Organometallics, Volume 23, -- 2004, From Page 5565, To Page 5572, Refereed
 
 

5.Tobisch,S,Ziegler,T., Catalytic Oligomerization of Ethylene to Higher Linear -Olefins Promoted by Cationic Group 4 Cyclopentadienyl-Arene Active Catalysts: A DFT Investigation Exploring the Influence of Electronic Factors on the Catalytic Properties by Modification of the Hemilabile Arene Functionality , Organometallics, Volume 23, -- 2004, From Page 4077, To Page 4088, Refereed
 
 


6. Wondimagegn, T., Xu, Z., Vanka, K., Ziegler, T., C6F5-Group Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Density Functional Theory and Molecular Mechanics Investigation , Organometallics, Volume 23, -- 2004, From Page 3847, To Page 3852, Refereed
 
 


7.Vanka, K., Xu, Z.;,Ziegler, T., A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C6H5N=CH)C4H3N]2-RM+ {M = Ti, Zr} in the Presence of the Counterion CH3B(C6F5)3- , Organometallics, Volume 23, -- 2004, From Page 2900, To Page 2910, Refereed
 
 


8. Wondimagegn, T., Vanka, K., Xu, Z., Ziegler, T., First-Principles Quantum Chemical Study of Thermal Decomposition Routes for the Cationic Catalyst L2TiMe+ , Organometallics, Volume 23, -- 2004, From Page 5737, To Page 5743, Refereed
 
 


9. Wondimagegn, T.; Vanka, K., Xu, Z., Ziegler, T., Hydrogen Transfer from [MeB(C6F5)3]- to the Methyl Group of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysis: A Combined Quantum Mechanics and Molecular Mechanics Investigation , Organometallics, Volume 23, -- 2004, From Page 2651, To Page 2657, Refereed
 
 


10. Kelly, E. Seth, M. Ziegler, T., Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations , J.PPhys.Chem., Volume 108, -- 2004, From Page 2167, To Page 2180, Refereed
 
 


11. Yang, S.-Y., Fleurat-Lessard, P., Hristov, I, Ziegler, T, Free Energy Profiles for the Identity SN2 Reactions Cl- + CH3Cl and NH3 + H3BNH3: A Constraint Ab Initio Molecular Dynamics Study , J.Phys.Chem., Volume 108, -- 2004, From Page 9461, To Page 9468, Refereed
 
 


12. Michael Seth, Tom Ziegler, Arup Banerjee, Jochen Autschbach, , Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation , J.Chem.Phys., Volume 120, -- 2004, From Page 10942, To Page 10954, Refereed
 
 


13. Wang,F., Ziegler,T., Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential , J.Chem.Phys., Volume 121, -- 2004, From Page 12191, To Page 12196, Refereed
 
 


14. Tobisch,S.; Ziegler,T., Catalytic Oligomerization of Ethylene to Higher Linear -Olefins Promoted by the Cationic Group 4 [(5-Cp-(CMe2-bridge)-Ph)MII(ethylene)2]+ (M = Ti, Zr, Hf) Active Catalysts: A Density Functional Investigation of the Influence of the Metal on the Catalytic Activity and Selectivity , J.Am.Chem.Soc., Volume 126, -- 2004, From Page 9059, To Page 9071, Refereed
 
 


15. Seth,M., Ziegler,T., Theoretical Study of the Copolymerization of Ethylene and Propylene by a Heterogeneous Ziegler-Natta Catalyst , Macromolecules, Volume 37, -- 2004, From Page 9191, To Page 9200, Refereed
 
 


16. Xu, Z., Vanka, K., Ziegler, T, Influence of the Counterion MeB(C6F5)3- and Solvent Effects on Ethylene Polymerization Catalyzed by [(CpSiMe2NR)TiMe]+: A Combined Density Functional Theory and Molecular Mechanism Study, Macromolecular Symposia, Volume 206, -- 2004, From Page 457, To Page 470, Refereed
 
 


17. Kumar Vanka, Zhitao Xu, and Tom Ziegler, A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3)-1, Macromolecular Symposia , Volume 213, -- 2004, From Page 275, To Page 286, Refereed
 
 


18. Zurek, E.; Ziegler, T, Theoretical Studies of the Structure and Function of MAO (Methylaluminoxane), Progress in Polymer Science, Volume 29, -- 2004, From Page 107, To Page 148, Refereed
 
 


19. Wang, Fan; Ziegler,Tom, Excitation energies of some d 1 systems calculated using time-dependent density functional theory: an implementation of open-shell TDDFT theory for doublet-doublet excitations., Molecular Physics, Volume 102, Issue 23, -- 2004, From Page 2585, To Page 2596, Refereed
 

Book chapters/contributions
20. Relativistic calculation of spin-spin coupling constants, Calculation of NMR and EPR Parameters. Theory and Applications, Refereed
 

back

Publications  2003 (275-295)

1. Michalak, A.; Ziegler, T.; �Exploring the Scope of Possible Microstructures Accessible from Polymerization of Ethylene by Late Transition Metal Single-Site Catalysts. A Theoretical Study� Macromolecules; (Article); 2003; 36(3); 928-933.

2. Autschbach, J.; Igna, C. D.; Ziegler, T.; �Theoretical Investigation of the Apparently Irregular Behavior of Pt-Pt Nuclear Spin-Spin Coupling Constants�  J. Am. Chem. Soc.; (Article); 2003; 125(4); 1028-1032.

3. Hristov, I. H.; Ziegler, T.;  �The Possible Role of SO3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study� Organometallics; (Article); 2003; 22(8); 1668-1674.

4. Szabo, M. J.; Berke, H.; Weiss, T.; Ziegler, T.; �Is the Polymerization of Linear -Olefins by Transition-Metal Carbene Complexes a Viable Process? A Theoretical Study Based on Density Functional Theory�  Organometallics; (Article); 2003; 22(18); 3671-3677.

5. Autschbach, J.; Igna, C. D.; Ziegler, T.; �A Theoretical Study of the Large Hg-Hg Spin-Spin Coupling Constants in Hg22+, Hg32+, and Hg22+-Crown Ether Complexes � J. Am. Chem. Soc.; (Article); 2003; 125(16); 4937-4942.

6. Hristov, I. H.; Ziegler, T.; �Density Functional Theory Study of the Direct Conversion of Methane to Acetic Acid by RhCl3 � Organometallics; (Article); 2003; 22(17); 3513-3525.

7. Michalak, A.; Ziegler, T.;  �A Comparison of Ni- and Pd-Diimine Complexes as Catalysts for Ethylene/Methyl Acrylate Copolymerization. A Static and Dynamic Density Functional Theory Study � Organometallics; (Article); 2003; 22(13); 2660-2669

8. Seth, M.; Ziegler, T.;  Polymerization Properties of a Heterogeneous Ziegler-Natta Catalyst Modified by a Base: A Theoretical Study
Macromolecules; (Article); 2003; 36(17); 6613-6623

9. Michalak, A.; Ziegler, T.; �Polymerization of Ethylene Catalyzed by a Nickel(+2) Anilinotropone-Based Catalyst: DFT and Stochastic Studies on the Elementary Reactions and the Mechanism of Polyethylene Branching � Organometallics; (Article); 2003; 22(10); 2069-2079.

10. Autschbach, J.; Jorge, F. E.; Ziegler, T.; �Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes�  Inorg. Chem.; (Article); 2003; 42(9); 2867-2877.

11. Jorge, F. E.; Autschbach, J.; Ziegler, T.;  �On the Origin of the Optical Activity in the d-d Transition Region of Tris-Bidentate Co(III) and Rh(III) Complexes � Inorg. Chem.; (Article); 2003; 42(26); 8902-8910.
 

12. Tobisch, S.; Ziegler, T.;  �Catalytic Linear Oligomerization of Ethylene to Higher -Olefins: Insight into the Origin of the Selective Generation of 1-Hexene Promoted by a Cationic Cyclopentadienyl-Arene Titanium Active Catalyst� Organometallics; (Article); 2003; 22(26); 5392-5405.

13. Eva Zurek, Tom Ziegler �A theoretical study of the insertion barrier of MAO (methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species� , Faraday Discuss., 2003, 93-109.

14. Jochen Autschbach,  and Tom Ziegler  �Double perturbation theory: a powerful tool in computational coordination chemistry�. Coordination Chemistry review 2003, 238, 83-126.

15. Jochen Autschbach, Tom Ziegler �Relativistic Computation of NMR Shieldings and Spin - Spin Coupling Constants� ChemInform, 2003, 34 Volume 34, Issue 32, Date: August 12, 2003.

16. Kumar Vanka; Zhitao Xu, Tom Ziegler ; �A Density Functional Study of Ethylene Insertion into the M-methyl (M = Ti, Zr) Bond for Different Catalysts, with a QM/MM Model for the Counterion, B(C6F5)3CH3�  Israel Journal of Chemistry 2002,42, 403 ? 415.

[The above paper did not appear in print before 2003, and was not �claimed� last year]
 

17. Kumar Vanka, Zhitao Xu, and Tom Ziegler �A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3)-1� Canadian Journal of Chemistry 2003, 81, 1413-1429. [Special issue in honor of  John Harrod]

18. Chuanbao Zhu and Tom Ziegler � The generation of dihydrogen as a possible side reaction in homogeneous single-site olefin polymerization, A density functional theory study� Inorganica Chimica Acta 2003, 345, 1-7 [Special issue in honor of Dick Schrock]
 

19. Michalak, A; Ziegler,T. "Theoretical Studies on Copolymerization of Polar Monomers" A.Senn (Ed.)  Kluwer  2003, 265-307.

20 . Michalak, A; Ziegler,T. "Polar Co-polymerization" ACS Advances in Chemistry  731  Greg..Hlady  (Ed.)  Kluwer  2003, 110-116.

21. H. M. Senn, P. M. Margl, R. Schmid, T. Ziegler, P. E. Blöchl, “Ab initio molecular dynamics with a continuum model”, J. Chem. Phys. 2003, 118, 1089–1100.

back
 
 

Publications  2002 (254-274)

1. Deubel,D.; Ziegler,T. "A DFT Study of Olefin versus Nitrogen Bonding in the Coordination of Nitrogen-Containing Polar Monomers to Diimine and  Salicylaldiminato Ni(II) and Pd(II) Complexes. Implications for Copolymerization of Olefins with Nitrogen-Containing Polar Monomers". Organometallics, 2002; 21, 1603-1611

2. Tom K. Woo , Peter Margl; Peter E. Blöchl; and Tom Ziegler "Sampling Phase Space by a Combined QM/MM Ab Initio Car-Parrinello Molecular  Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains". J.Chem.Phys. A 2002; 106, 1173-1182.

3. Patchkovskii, Sergei; Ziegler,T. "Improving Difficult reaction barriers with Self-Interaction Corrected DFT" J.Chem.Phys.. 2002, 116, 7806

4. Patchkovskii, Sergei; Ziegler,T. Phosphorus NMR Chemical Shifts With Self-Interaction Free Gradient-Corrected DFT", J.Phys.Chem., 2002; 106, 1088-1099.

5. Autschbach; Jochen and Ziegler Tom; Gisbergen, S.J.A.; Baerends, E.J.  "Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules" J.Chem.Phys., 2002, 116, 6930

6. Autschbach; Jochen and Ziegler Tom "Calculating molecular electric and magnetic properties from time-dependent density functional response theory" J.Chem.Phys., 2002,116, 891

7. Autschbach,J.; S.Patchkovskii; Ziegler,T.; Gisbergen, S.J.A.; Baerends, E.J.  Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules , J.Chem.Phys , accepted.

8. Tobisch,S.; Ziegler, T.  "[Ni0L]-Catalyzed Cyclodimerization of 1,3-Butadiene: A Comprehensive Density Functional Investigation Based on the Generic [(C4H6)2Ni0PH3] Catalyst ". J.Am.Chem.Soc., 2002; 124, 4881-4893

9. Zhitao Xu, Kumar Vanka, Timothy Firman, Artur Michalak, Eva Zurek,
Chuanbao Zhu, and Tom Ziegler.  "Theoretical Study of the Interaction between  Cations and Ions in th Some Grup IV Transition metal Catalysts for Single
Site Homogenous Olefin Polymerization", Organometallics  2002,21,2444

10. Michalak,A.; Ziegler,T. "Stochastic Simulations of Polymer Growth and Isomerization in the Polymerization of Propylene Catalyzed by Pd-based
Diimine Catalystts" , J.Am.Chem.Soc, 2002; 124,  7519-7528

11. Bryce,D.L.; Wasylishen,R.E.; Autschbach,J.; Ziegler,T. periodic Trends in Indirect Nuclear Spin-Spin Coupling Tensors: Relativistic Density Functional
Calculations for Interhalogen Diatomics" J.Am.Chem.Soc., 2002; 124, 4894-4900

12. Seth, M.; Margl, P.; Ziegler,T. "A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler-Natta Catalysts" 2002; 35; 7815-7829.

13. Tom Ziegler "Tools of the Trade in Theoretical Studies of Inorganic Reaction mechanisms. From Sticks and Balls to HOMO's and LUMO's" 2002
Dalton Discussion  2002,262

14. Dirk V. Deubel ; Tom. Ziegler,  "Challenge of the Copolymerization of Olefins with N-Containing Polar Monomers. Systematic Screening of Nickel(II) and Palladium(II) Catalysts with Brookhart and Grubbs Ligands. 2. Chain-Propagation Barriers, Intrinsic Regioselectivity, and Curtin-HammettReactivity; Organometallics; 2002; 21; 4432-4441.

15. Jukka Jokisaari, Sami Ja1rvinen, Jochen Autschbach and Tom Ziegler. " 199 Hg Shielding Tensor in Methylmercury Halides: NMR Experiments and ZORA DFT
Calculations" J. Phys. Chem. A 2002, 106, 9313-9318.

16. Svend Tobisch.; Tom Ziegler  "[Ni0L]-Catalyzed Cyclodimerization of 1,3-Butadiene: A Density Functional Investigation of the Influence of Electronic and Steric Factors on the  Regulation of the Selectivity " J. Am. Chem. Soc. 2002; 124  ; 13290-13301.

17. Baik, M.-H.; Schauer, C. K.; Ziegler, T. " Density Functional Theory Study of Redox Pairs: 2. Influence of Solvation and Ion-Pair Formation on the Redox Behavior of Cyclooctatetraene and Nitrobenzene " J. Am. Chem. Soc.; 2002; 124 ; 11167-11181

18. Jason Cooper  and Tom Ziegler " A Density Functional Study of SN2 Substitution at Square-Planar
Platinum(II) Complexes " Inorg. Chem. 2002, 41, 6614-6622
 

19. Eva Zurek and Tom Ziegler ;  "Toward the Identification of Dormant and Active Species in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization", Organometallics; 2002; 21(1); 83-92. (Published on-line December 2001)

20. Rasmussen,T.; Jensen,J.F.; Ostergaard,N; Tanner,D; Ziegler,T.; Norrby P-O " The mechanism of the Copper-Catalyzed Cyclopropanation Reaction"
Chem. Eur. J. 2002, 8,177 (Published on-line December 2001)

21. 1. Michalak, A; Ziegler,T. "The Key Steps in Olefin Polymerization Catalyzed By Late Transition Metals" in  "Computational Modelling  of Homogeneous Catalysis" Feliu Maseras, Agusti Lledos (Eds.)  Kluwer  2002.

back

Publications  2001  (239-253)
1. Artur Michalak and Tom Ziegler ; "DFT Studies on the Copolymerization of -Olefins with Polar Monomers: Ethylene-Methyl Acrylate Copolymerization Catalyzed by a Pd-Based Diimine Catalyst", Journal of the American Chemical Society; 2001; 123(49); 12266-12278.

2. E. Zurek and T. Ziegler ; "A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO) Solution ", Inorganic
Chemistry; 2001; 40(14); 3279-3292.

3  S. Patchkovskii and T. Ziegler;  "Calculation of the EPR g-Tensors of High-Spin Radicals with Density Functional Theory" ,  The Journal of Physical Chemistry A; 2001; 105(22); 5490-5497.

4. Jochen Autschbach and Tom Ziegler  ; "A Theoretical Investigation of the Remarkable Nuclear Spin-Spin Coupling Pattern in [(NC)5Pt-Tl(CN)]- ", Journal of the American Chemical Society; 2001; 123(22); 5320-5324.

5. Artur Michalak and Tom Ziegler ; "First-Principle Molecular Dynamic Simulations along the Intrinsic Reaction Paths", The Journal of Physical Chemistry A; 2001; 105(17); 4333-4343.

6. Artur Michalak and Tom Ziegler ;  "DFT Studies on the Copolymerization of -Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands" , Organometallics; 2001; 20(8) 1521-1532

7. Thomas M. Gilbert,1 Iordan Hristov, and Tom Ziegler  ;  "Comparison between Oxidative Addition and -Bond Metathesis as Possible Mechanisms for the Catalytica Methane Activation Process by Platinum(II) Complexes: A Density Functional
Theory Study ", Organometallics; 2001; 20(6); 1183-1189.

8. Kumar Vanka and Tom Ziegler ;  "A Density Functional Study of the Competing Processes Occurring in Solution during Ethylene Polymerization by the Catalyst (1,2-Me2Cp)2ZrMe+ ", Organometallics; 2001; 20(5); 905-913.

9. E. Zurek, T. K. Woo, T. K. Firman, and T. Ziegler ;  "Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)n in  Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach ", Inorganic Chemistry; 2001; 40(2); 361-370

10. Jochen Autschbach and Tom Ziegler ; "Solvent Effects on Heavy Atom Nuclear Spin-Spin Coupling Constants: A Theoretical  Study of Hg-C and Pt-P Couplings ", Journal of the American Chemical Society; 2001; 123(14); 3341-3349.

11. Kumar Vanka, Mary S.W. Chan, Cory C. Pye, Tom Ziegler  "Exploring the activation of olefin polymerisation catalysts with density functional theory" Macromolecular Symposia Volume: 173, Pages: 163-178

12. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler  Journal of Computational Chemistry  Volume: 22, Pages: 931-967.

13. Firman,T.K.; Ziegler,T. Bis-amide and amine bis-amide ligands in M(IV) (M=V,Cr,Mn) based olefin polymerization catalysts: a theoretical study" J. Orgm.Chem. 2001,635,153

14. Patchkovskii,S; Autschbach, J.; Ziegler,T. "Curing difficult cases in magnetic properties prediction
with self-interaction corrected density functional theory. J.Chem.Phys. 2001,115,25

15. Zurek,E; Ziegler,T. " Modeling methylaluminoxane (MAO)" in Organometallic Catalysts and Olefin Polymerization , Blom,R.; Follestad,A.; Rytter,E.; Tilset,M.; Yestenes,M. (Eds.) Springer 2001
 
 

back
 
 
 
 

Publications  2000   (217-238)

1. S..Patchkowskii and T. Ziegler "Prediction of ESR g Tensors in Simple d1 Metal
 PorphyrinsWith Density Functional Theory"  J.Am.Chem.Soc. 2000,122,3506-3516

2. Mary S.W. Chan, Liqun Deng and Tom Ziegler " Density Functiona Study of neutral
 Salicylaldiminato Nickel(II)  Complexes as Olefin Polymerization Catalysts " Organometallics
 2000, 19,2741-2750

3. Rochus Schmid and Tom Ziegler "Polymerization Catalysts with dn Electrons (n = 1-4):
A Theoretical Study " Organometallics  2000, 19,2756-2765

4. Christopher Widauer, Hansjörg Grützmacher and Tom Ziegler  " Comparetive Density Functional Study of Associative and Dissociative mechanisms in Rohdium(I)-Catalyzed Olefin Hydroboration Reactions" Organometallics, 2000, 19, 2097-2107

5. Jana Khandogin and Tom Ziegler " A Simple Relativistic Correction to the Nuclear Spin-Spin Coupling Constant" J.Phys.Chem. A 2000,104, 113-120

6. Kumar Vanka, Mary S.W. Chan, Cory C. Pye and Tom Ziegler " A Density Functional Study of Ion-Pair Formation and Dissociation in the Reaction between Boron- and Aluminum-Based lewis Acids with (1,2-Me2Co)2ZrMe2 "Organometallics 2000, 19, 1841-1849

7. Artur Michalak and Tom Ziegler "DFT-Studies on Substituent Effects in Paladium-Catalyzed Olefin Polymerization "  Organometallics 2000, 19, 1850-1858

8. Tom K. Woo, peter E. Blöchl and Tom Ziegler "Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalysts: Static and Dynamic Quantum mechanics/Molecular mechanics Study" J.Phys.Chem A 2000, 104, 121-129

9. Minserk Cheong, Rochus Schmid, and Tom Ziegler " Density Functional Study of the Migratory Insertion Step in the Carbonylation of  methanol Catalyzed by [M(CO)2I2]- (M=Rh,Ir)

10. Jochen Autschbach and Tom Ziegler "Nuclear spin-spin coupling constants from regular approximate density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds"  J.Chem.Phys. 2000, 113, 936-947

11. R. Bouten, E.J.Baerends, E. van Lenthe, L.Visscher, G.Schreckenbach and T.Ziegler "Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation " J.Phys.Chem. A 2000,  104, 5600-5611

12. Woo, T.K.; Blöchl, P.E.; Ziegler, T.  "Towards Solvation Simulations with a Combined ab initio Molecular Dynamics and Molecular Mechanics Approach" J. Mol. Struct.: Theochem., 2000, 506, 313-334.

13. Woo, T.K.; Blöchl, P.E.; Ziegler, T.  �Towards Solvation Simulations with a Combined ab initio Molecular Dynamics and Molecular Mechanics Approach"  J. Mol. Struct.: Theochem., 2000, 506, 313-334.

14. Deng,L.; Schmid,R.; Ziegler,T.  " Diiminates and Diamides as Ligands in Polymerization Catalysis with M(II) (M=Ti,V,Cr) Metal Centers. A Theoretical Study" Organometallics, 2000, 19, 3069-3076

15. Schmid,R.; Ziegler,T.  " Ethylene-polymerization by Surface Supported Cr(IV) Species: Possible Reaction Mechanisms Revisited by Theoretical Calculations" Can.J.Chem. 2000, 78, 265-269
 

16. Patchkovskii,S.; Ziegler,T. "Structural Origin of Two Paramagnetic Species in Six-Coordinated Nitrosoiron(II) Porphyrins Revealed by Density Functional Theory Analysis of the g Tensors " Inorg.Chem. 2000,39,5354-5364.

17. Chan, M.S.W. ; Ziegler,T. " A Combined Density Functional and Molecular Dynamics Study on Ethylene Insertion into the Cp2ZrEt-MeB(C6F5)3 Ion-Pair" Organometallics, 2000, 19,

18.  Autschbach,J.; Ziegler,T. "Nuclear Spin-Spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. II. Spin-orbit Coupling Effects and Anisotropies" J.Chem.Phys. 2000,113,9410-9418.

19. Baik;M.;  Ziegler,T.; Schauer,C.K. "Density Functional Theory Study of Redox Pairs. 1. Dinuclear Iron Complexes That Undergo Multielectron Redox Reactions Accompained by a Reversible Structural Change"  J.Am.Chem.Soc. 2000, 122, 9143-9154

20. Woo,T.K.; Patchkovskii,S. " Atomic Scale Modeling of Polymerization Catalysts " Computing in Science & Engineering, 2000, November/December, 28-37

21. Woo,T.K.; Deng,L.; Margl, P.M.; Ziegler,T. "Computational Modeling of Single-site Olefin Polymerization Catalysts" in Metallocene-based Polyolefins, Scheirs,J.; Kaminsky, W. Eds.; Wiley Series in Polymer Science, 2000.
 
 

back


Publications  1999    (196-216)

Tom K. Woo; P.M.Margl; L.Deng, L.Cavallo and Tom Ziegler " Towards More Realistic Modelling of homogeneous Catalysis by Density Functional Theory: Combined QM/MM and Ab Initio Molecular Dynamics" Catalysis Today 50 (1999) 479-500  Full Paper

Woo, T. K.;  Ziegler, T.  "The influence of electronic and steric factors of chain branching in ethylene polymerization by Brookhart-type Ni(II) diimin catalysts: a combined density functional theory and molecular mechanic study", J. Organometallic Chem. 1999, 591, 204-213.  (invited paper fo special issue on Organometallic Chemistry with N and O Pi-Donor Ligands)

Peter Margl, Liqun Deng and Tom Ziegler "General Aspects of Ethylene Polymerization by do and d0fn Transition Metals" Topics in catalysis 7 (1999) 187-208

Cory C. Pye and Tom Ziegler" An Implementation of the Conductor-like Screening Model of Solvation within the Amsterdam Density Functional Package" Theor.Chem. Acc. 101 (1999) 396-408

T.K.Woo, P.M. Margl, L.Deng , L.Cavallo, and T.Ziegler " Towards More Realistic Computational Modeling of Homogeneous Catalysis by density Functional Theory: Combined QM/MM and Ab Initio Molecular Dynamics Catalysis Today 50 (1999) 479-500

Georg Schreckenbach, Stephan K. Wolff and Tom Ziegler " Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds "ACS Symposium Series 732; Julio C. Facelli and Angel C. de Dios, Editors, American Chemical Society: Washington DC, 1999; pp 101-114

Peter Margl, Liqun Deng and Tom Ziegler " A Unified View of ethylene Polymerization by  do and d0fn Transition Metals, J.Am.Chem.Soc. 121 (1999) 154-162  reprint

T.K.Woo, P.M. Margl, L.Deng, L.Cavallo, and T.Ziegler" Combined QM/MM and Ab Initio Molecular Dynamics Modeling of Homogeneous Catalysis " "ACS Symposium Series 721; Donald G. Truhlar and keiji Morokuma;  Editors, American Chemical Society: Washington DC, 1999; pp. 173-187

Liqun Deng, Peter Margl and  Tom Ziegler  " Mechanistic Aspects of Ethylene Polymerization by Iron(II)-Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular mechanics Study " J.Am.Chem.Soc. 121 (1999) 6479-6487  reprint

Artur Michalak and Tom Ziegler " Palladium-Catalyzed Polymerization of propene: DFT Model Studies " Organometallics 18 (1999) 3998-4004 reprint

Thomas M. Gilbert and Tom Ziegler " Prediction of 195Pt  NMR  Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Rellativistic Effects in Explaining Trends"  J.Phys.Chem. A 103  (1999) 7535-7543 .  reprint

Jana Khandogin and Tom Ziegler " A Density Functional Study of Nuclear magnetic Resonance Spin-Spin Coupling Constants in transition-metal Systems" Spectrochemica Acta Part A 55 (1999) 607-624 (invited contribution in special issue on theoretical methods in spectroscopy)

Antonio Rodriquez-Fortea, Pere Alemany, and Tom Ziegler " Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin-Orbit Coupling in Tungsten and lead Compounds " J.Phys.Chem A, 103 (1999) ,  8288 - 8294  free reprint ,   reprint

Maricel Torrent, Liqun Deng, Miquel Duran, Miquel Sola and Tom Ziegler  "Mechanisms for the Formation of Epoxide and Chlorine-Containing products in the Oxidation of Ethylene and Chromyl Chlorides: A Density Functional Study " Can. J. Chem. 77 (1999) 1476-1491  reprint

S.K. Wolff, T. Ziegler, E. van Lenthe and E.J. Baerends " A GIAO-ZORA implementation" J. Chem.Phys. 110 (1999) 7689   reprint

Sergei Patchkovskii and Tom Ziegler  "Prediction of electron paramagnetic resonance g-tensors of transition metal complexes using DFT"  J. Chem.Phys. 111 (1999) 5730   reprint

Mary S. W. Chan, Kumar Vanka, Cory C. Pye, and Tom Ziegler  "Density Functional Study on Activation and Ion-Pair Formation in Group IV Metallocene and Related Olefin Polymerization Catalysts " Organometallics, 18 (1999) 4624 - 4636,    free reprint ,   reprint
 

Tom. K. Woo, Peter M. Margl, Liqun Deng, and Tom Ziegler " A Combined Car-Parrinello Quantum mechanical-Molecular mechanicsl Implementation of Ab Initio Molecular Dynamics Sumulations of extended Systems" " ACS Symposium Series 721; J.Gao ;  Editors, American Chemical Society: Washington DC, 1999; pp. 129-147

Tom. K. Woo, , Liqun Deng,  Peter M. Margl and Tom Ziegler " Computational Modeling of Single-site Olefin Polymerization Catalysts "  in Metallocene-Based Polyolefins ; John Scheirs and Walter Kaminsky Editors, Wiley 1999, pp. 69-88

Attila Berces, Tomoo Nukada, Peter Margl and Tom Ziegler " Solvation of Cu2+ in water and amonia. Insight from Static and Dynamic Density Functional Theory. J.Phys.Chem A 1999, 103, 9693-9701

Peter  Margl, Liqun Deng and Tom Ziegler " Cobalt (II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-mechanical/Molecular-Mechanical Density Functional Theory Investigation" Organometallics 1999, 18 ,5701
 
 
 
 
 
 

 back


Publications  1998   (180-195)

 T.K.Woo, P.M. Margl, L.Deng, and T.Ziegler" A Combined Car-Parrinello Quantum Mechanical-Molecular  mechanical Implementation of Ab Initio Molecular Dynamics Simulations of Extended Systems "ACS Symposium Series 712; Jiali Gao and Mark A. Thompson";  Editors, American Chemical Society: Washington DC, 1998; pp. 128-148.

  Peter M. Margl, Tom K. Woo, Peter E. Blöchl and Tom Ziegler, "Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab initio Molecular Dynamics", J. Am. Chem. Soc., 120 (1998) 2174-2175.  reprint

Liqun Deng, Tom Ziegler, Tom K. Woo, Peter Margl and Liangyou Fan, "Computer Design of Living Olefin Polymerization Catalysts", Organometallics, 17 (1998) 3240-3253.  reprint

Yosarara Ruiz-Morales and Tom Ziegler, "A Theoretical Study of 31P and 95Mo NMR Chemical Shifts in M(CO)5PR3 (M= Cr,Mo; R= H,CH3,C6H5,F, and Cl)", J. Phys. Chem. A, 102 (1998) 3970.  Reprint

Nicole Sandblom, Tom Ziegler, and Tristram Chivers, "Chalcogen Diimides: Relative Stabilities of Monomeric and Dimeric Structures, [E(NMe)2]n  (E=S,Se,Te; n=1,2", Inorg. Chem., 37 (1998) 354-359.  reprint

Stephen K. Wolff and Tom Ziegler, "Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling" J. Chem. Phys., 109 (1998) 895-905. reprint

Peter Margl, Liqun Deng and Tom Ziegler, "A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. Part 2: Chain Propagation", J. Am. Chem. Soc., 120 (1998) 5517-5525.  reprint

Oscar Gonzalez-Blanco, Vicenc Branchadell, Kareen Monteyne and Tom Ziegler, "Nature and Strength of Metal-Chalcogen Multiple Bonds in High Oxidation State Complexes", Inorg. Chem., 37 (1998) 1744-1748.  reprint

Peter Margl, Liqun Deng and Tom Ziegler, "A Unified View of Ethylene Polymerization by d0 and d0fn Transition metals. 1. Precursor Compounds and Olefin Uptake Energetics", Organometallics, 17 (1998) 933-946. reprint

Georg Schreckenbach and Tom Ziegler, "Density functional calculations of NMR chemical shifts and ESR g-tensors", Theor Chem Acc., 99 (1998) 71-82.

Maricel Torrent, Liqun Deng, Miquel Sola and Tom Ziegler, "A Density Functional Study of [2+3] versus [2+2] Addition of Ethylene to Chromium - Oxygen Bonds in Chromyl Chloride", Inorg. Chem, 37 (1998) 1307. reprint

Peter M. Margl, Tom K. Woo and Tom Ziegler, "Potential Catalyst Deactivation Reaction in Homogeneous Ziegler--Natta Polymerization of Olefins: Formation of an Allyl Intermediate", Organometallics, 17 (1998) 4997.  reprint

Kareen Monteyne and Tom Ziegler, "The [2+2] Addition of Ethylene to metal-Ligand Multiple Bonds: A Density Functional Study of Mo(E)OCl-2", Organometallics, 17 (1998) 5901.  reprint

Tom Ziegler, "Periodic Trends in Bond Energies: A Density Functional Study" pp. 369-383 in Computational Thermochemistry ACS Symposium Series 677, Edited by Karl K. Irikura and David J. Frurip, Washington (1998).

Luigi Cavallo, Tom K. Woo and Tom Ziegler, "A combined density functional theory-molecular mechanics approach to the study of the enthalpies of ligand substitutions in the L2Fe(CO)3, RuCpL2Cl and RuCp*2Cl systems", Can. J. Chem. , 76 (1998) 1457-1466

Tom K. Woo, Luigi Cavallo and Tom Ziegler, " Implementation of the IMOMM Methodology for Performing Combined QM/MM Molecular Dynamics Simulations and Frequency Calculations", Theor.Chem.Acc., 100 (1998) 307-313
 
 

 back



Publications 1997  (163 -179)

       Tom Ziegler " Density-functional Theory as a Practical Tool in Studies of Transition Metal  Chemistry and
        Catalysis"     pp. 69-99  in Density-functional methods in Chemistry and  Material Science. Edited by  M.
          Springborg, 1997 John Wiley & Sons Ltd

         M. Torrent, L. Deng, M. Duran, M. Sola and Tom Ziegler, "Density Functional Study of
          the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed
          Dihydroxylation of Olefins?, Organometallics, 1997, 16, 13-19.

         L. Deng, Peter M. Margl and Tom Ziegler, "A Density Functional Study of Nickel(II)
          Diimide Catalyzed Polymerization of Ethylene?, J. Am. Chem. Soc. 1997, 119, 1094-1100. reprint

          L. Deng and Tom Ziegler, "Theoretical Study of the Oxidation of Alcohol to Aldehyde by
           d0 Transition- Metal -Oxo Complexes:  Combined Approach Based on Density
           Functional Theory and the Intrinsic Reaction Coordinate Method?, Organometallics 1997,
           16, 716-724. reprint

         A.H. Cowley, A. Decken, N.C. Norman, C. Kruger,. F. Lotz, H. Jacobsen and Tom
           Ziegler, ?Electron Density in Distribution in Diphosphenes and the Nature of the
           Phosphorus-Phosphorus Double Bond:  Experimental and Theoretical Studies?, J. Am.
           Chem. Soc. 1997, 119, 3389-3390.

        H. Jacobsen, A. Berces, D.P. Swerhone and Tom Ziegler, "Analytical Second Derivatives of
         Molecular Energies:  A Density Functional Implementation", Comp. Phys. Comm. 1997,
         100, 263-276. reprint

         Yosadara Ruiz-Morales, Georg Schreckenbach and Tom Ziegler, "Calculations of 125Te Shifts Using  Guage-Including Orbitals and Density Functional Theory", J.
          Phys. Chem. 1997, 101, 4121-4127.  reprint

         Tom K. Woo, Peter Margl and Tom Ziegler, "Static and ab initio Molecular Dynamics
          Study of the Titanium(IV)-Constrained Geometry Catalyst. 2. Chain Termination and
           Long Chain Branching", Organometallics 1997, 16, 3454-3468.  reprint

          Georg Schreckenbach and Tom Ziegler, "Calculation of NMR Shielding Tensors Based on
           Density Functional Theory and a Scalar Relativistic Pauli-Type Hamiltonian.  The
           Application to Transition Metal Complexes", Int. J. Quant. Chem. 1997,61, 899-918.

           Y. Han, L. Deng and T. Ziegler, "A Density Functional Study of {beta}-Hydride and
             Methyl Migratory Insertion in CpM(PH3)(CH2CH2)R+ (M = Co, Rh, Ir); R = H,
             CH3)?, J. Am. Chem. Soc. 1997, 119, 5939-5945.  reprint

          Liqun Deng, Tom K. Woo, Luigi Cavallo, Peter Margl and Tom Ziegler, "The Role of
             Bulky Substituents in Brookhart-Type-Ni(II) Diimine Catalyzed Olefin Polymerization:
              A Combined Density Functional Theory and Molecular Mechanics Study", J. Am.
             Chem. Soc. 1997, 119, 6177-6186.  reprint

           Tristram Chivers, Masood Pavez, Ignacio Vargas-Baca, Tom Ziegler and Peter Zoricak,
              "Formation and X-ray Structures of Eight- and Sixteen-Membered Rings
              (ArC)nN2n(SPh)n [n = 2, Ar = 4-XC6H4 (X = Br, CF3); n = 4,Ar = 4-BrC6H4] and
               Electronic Structures of (HC)2N4(SH)2 and (HC)2N4(SH)2 2-, Inorg. Chem. 1997, 36,
               1669-1675.  reprint

            Tom K. Woo, Peter Margl, Peter M. Blochl and Tom Ziegler, ?A Combined Car-
               Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of
              Extended Systems: Application to Transition Metal Catalysis?, Phys. Chem. B 1997,
              101, 7877-7880.  reprint

            V. Chandrasekhar, Tristram Chivers, Masood Pavez, Ignacio Vargas-Baca and Tom
               Ziegler, ?Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals:
                Preparation and X-ray Structures of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-
                dithiadiazepine?, Inorg. Chem. 1997, 36, 4772-4777.  reprint

             A.W. Ehlers, Yosadara Ruiz-Morales, E.J. Baerends and Tom Ziegler, ?Dissociation
                Energies, Vibrational Frequencies, and 13C NMR Chemical Shifts of the 18-Electron
                Species [M(CO)6]n (M = Hf-Ir, Mo, Tc, Ru, Cr, Mn, Fe).  A Density Functional
                Study?, Inorg. Chem. 1997, 36, 5031-5036.  reprint

             G. Schreckenbach and Tom Ziegler, ?Calculation of the G-Tensor of Electron
                Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and
                Density Functional Theory?, J. Phys. Chem. A 1997, 101, 3388-3399. reprint

            A. Berces, R.M. Dickson, L. Fan, H. Jacobsen, D. Swerhone and Tom Ziegler, ?An
               Implementation of the Coupled Perturbed Kohn-Sham Equations: Perturbation Due to
               Nuclear Displacements?, Comp. Phys. Comm, 1997, 100, 247-262.
back



Publications 1996  (137-162)

  J.Li and T.Ziegler " Periodic Trends and Ligand Effects in Transition metal
 Dihydrogen Complexes: A Quasi-relativistic Density Functional Study" Organometallics  1996, 15,3844-3849

  P.Margl and T.Ziegler "A Nonlocal Density Functional Study of the Pd(II)-Assisted
 Copolymerization of Ethylene by CO" J.Am.Chem.Soc. 1996, 118, 7334-7344  reprint

  G.Schreckenbach and T.Ziegler  "The Calculation of NMR shielding Tensors Based on
 Density Functional Theory and the Frozen-Core Approximation" Int.J.Quant.Chem.1996,60, 753-766  abstract

  T.Chivers; I.Krouse,M.Pavez; I.Vargas-Baca , T.Ziegler; P.Zoricak " Intramolecular
 Chalcogen-Nitrogen Interactions" Inorg.Chem. 1996, 35, 5836-5842 reprint

  Y.Ruiz-Morales,G.Schreckenbach and T.Ziegler "Origin of the Hydridic 1H NMR
  Chemical Shift in Low-Valent Transition-Metal Hydrides" Organometallics 1996, 15,
 3920-3923

  T.Chivers; B.McGarvey, M.Parvez, I.Vargas-Baca and T.Ziegler "Experimental and
 Theoretical Investigations of the Formatiuon of the Diazene
 PhSN=C(H)N=NC(H)=NSPH from HCN2(SPh)3 " Inorg.Chem. 1996, 35, 3839  reprint

  H.Jacobsen, A.Bérces,D.Swerhone, T.Ziegler "Analytical Second Derivatives of  Molecular  Energies: Density : Density Functional Implementation of Perturbations Due to  Nuclear Displacements. In Chemical Applications of Density Functional theory;  B.B.Laird,R.B.Ross and T.Ziegler (Eds), ACS Symposium Series 629, Washington  1996, pp. 154-165.

  Chemical Applications of Density  Functional theory; B.B.Laird,R.B.Ross and T.Ziegler
  (Eds), ACS Symposium Series  629, Washington , 1996. .

   Dickson, Ross M., and Tom Ziegler. "A Density Functional Study of the
      Electronic Spectrum of Permanganate." Int.J.Quantum Chem.1996,58,681.

   Jacobsen, Heiko, and Tom Ziegler. "A Density Functional Analysis of the
      Systems Cr(CO)5EH2 (E=C,Si,Ge,Sn, and Pb)." Inorg.Chem.  1996, 35,773  reprint

  Jacobsen, Heiko, and Tom Ziegler. "Octacarbonyl Diiron. A Density
      Functional Study." J.Am.Chem.Soc.  1996, 118,4631

  Deng, Liqun, and Tom Ziegler. "A Density Functional Study of C-H and
      O-H Bond Activation by Transition metal d0-Oxo Complexes: 1.
      Thermodynamic Considerations." Organometallics  1996, 15, 3011.  reprintabstract

  Schreckenbach, Georg, Yosadara Ruiz-Morales, and Tom Ziegler. "The
      Calculation of 77Se Chemical Shifts Using the GIAO-DFT Method."
      J.Chem.Phys  1996, 104, 8605. abstract

  Ruiz-Morales, Yosadara, Georg Schreckenbach, and Tom Ziegler. "A
      Theoretical Study of 13C and 17O NMR Shielding Tensors in
      Transition metal Carbonyls Based on Density Functional Theory and
      Gauge-Including Atomic Orbitals." J.Phys.Chem. 1996,100,3359  reprint

   Margl, Peter, John C.W. Lohrenz, Tom Ziegler, and Peter Blochl. "A
      Dynamic Density Functional Study on the Reaction of Ethylene with
      Cp2Zr(C2H5)(+). J.Am.Chem.Soc. 1996,118,4434.

  Dickson, Ross M., and Tom Ziegler. "The Calculation of Spin-Spin
      Coupling Constants by Density Functional Theory." J.Phys.Chem. 1996,100,5286  reprint

  Margl, Peter, Tom Ziegler, and Peter E Blochl. "Migratory CO Insertion
      and Aldehyde Formation in Carbonylation of methane by Rh(PH3)2Cl
      Catalyst. A Dynamical Density Functional Study."
      J.Am.Chem.Soc. 1996,118,5412

  Bickelhaupt, F.Matthias, Tom Ziegler, and Paul  Rague Schleyer. "CH3. is Planar Due to  H-H Steric Repulsion. Theoretical Study of MH3 and MH3Cl (M=C,Si,Ge,Sn)." 1996,  15, 1477.

  Sola, Miquel, and Tom Ziegler. "A Theoretical Study on Acetaldehyde and Ethanol  Elimination from Hydrogenation of CH3(O)CCo(CO)3." Organometallics. 1996, 15, 2612  reprint

  Tris Chivers, Ignacio Vargas-Baca, Tom Ziegler and Peter Zoricak
 "Photochemical isomerization of a C2N4S2 ring into diazene" Chem.Comm. 1996, 949

  L.Fan, A.Krzywicki, A. Somogyvari, and T. Ziegler " A Theoretical Study of Ethylene
 Oligomerization by an Organometallic Nickel Catalyst" Inorg.Chem. 1996, 35, 4003

   Berces,A.; Ziegler,T. ?Application of Density Functional Theory to the Calculation of
   Force Fields and Vibrational Frequencies of Transition metal Complexes? Top.in Cur.
  Chem. 1996,182,42-85

  Fischer,J.M.; Piers,W.E.; Ziegler,T.; MacGillivray; L.R.; Zaworotko, M.J. ?  Permethyltitanocene Derivatives with Naked Chalcogen Ligands; Synthesis of  [Cp2*Ti)2(m-E)] and  [Cp2*Ti)2(m2-E2)] and the Role of the  Terminal Chalcogenides   [Cp2*Ti)2(m-E)]  in Their Interconversion (E=Se,Te). Chem.Eur. J. 1996, 2,1221-1229

   Tom K. Woo, Peter M. Margl, Peter E. Blöchl and Tom  Ziegler. ? A Combined  Static
  and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry  Catalyst
  (CpSiH2NH)Ti-R+?.  1. Propagation.?,  J.Am.Chem.Soc.,  1996, 118, 13021  reprint

  Nicole Sandblom, Tom Ziegler1, and Tristram Chivers. ?A Density Functional Study of the  Bonding in Tertiary Phosphine Tellurides and Related Molecules? Can.J.Chem,
 1996,74,2363-2371
  Peter Margl and Tom Ziegler. ?A Nonlocal Density Functional Study of the Pd(II)-
 Assisted Copolymerization of Ethylene and CO. Influence of  the Carbonyl  Functionality?.
 Organometallics, 1996,15,5519-5523  reprint
   Laird,B.B.; Ross,R.B.; Ziegler,T. ? Density-Functional methods in Chemistry: An  Overview?   in  Chemical Applications of Density-Functional Theory, Laird,B.B.;  Ross,R.B.; Ziegler,T. (eds.) ACS Symposium Series 629, 1996, 1-17
 back


Publications 1995  (114- 136)

   Margl,P.;Ziegler,T.;Blöchl,P. "Reaction of methane with Rh(PH3)2 Cl: A Dynamical
  Density Functional Study" J.Am.Chem.Soc. 1995,117,12625

   Lohrenz,C.W.John; Woo,T.K., Ziegler,T. "A Density Functional Study on the Origin of
  the propagation Barrier in the Homogeneous Ethylene Polymerization with Kaminsky-Type
   Catalysts"  J.Am.Chem.Soc. 1995,117,12793-12800

 . Fan, Liangyou, and Tom Ziegler. "The Application of Nonlocal and
      Self-Consistent Density Functional Theory to Molecular
      Problems." Chap. in Density Functional Theory of
      Molecules,Clusters and Solids, ed. D.E. Ellis, 67-95.
      Dordrecht: Kluwer Academic Publishers, 1995.

 . Folga, Elzbieta, Tom K. Woo, and Tom Ziegler. "A Density
      Functional Study on [2s+2s] Addition Reactions in
      Organometallic Chemistry." Chap. in Theoretical Aspects of
      Homogeneous Catalysis, ed. P.W.N.M van Leeuwen, 115-165.
      Dordrecht: Kluwer Academic Publishers, 1995.

 .  Ziegler,   Tom, and Jian  Li. "Density Functional Study of C-H
      and O-H Activation and Methanol Oxidation by Chromyl
      Chloride." Organometallics  1995,14: 214-223.  abstract

 . Deng,   Liqun, and Tom  Ziegler. "Combined Density Functional
      Theory and Intrinsic Reaction Coordinate Study on the
      Conrotatory Ring-Opening of Cyclobutene." J.Phys.Chem
      99(1995): 612-618.  abstract

  Jacobsen,   Heiko, and Tom  Ziegler. "Trends in Structure and
      Bonding of Fischer Type Chromium Carbenes and Silylenes. A
      Density Functional Study." Organometallics   14(1995):
      224-230.

 . Li, Jian, Georg Schreckenbach, and Tom Ziegler. "A Reassessment
      of the First Metal-Carbonyl Dissociation Energy in M(CO)4
      (M=Ni,Pd,Pt),M(CO)5 (M=Fe,Ru,Os) and M(CO)6 (M-Cr,Mo,W) by
     a Quasirelativistic Density Functional Method."
      J.Am.Chem.Soc.  117(1995): 486-494.

 . Schreckenbach,  Georg, and Tom Ziegler. "Calculation of NMR
      Shielding Tensors Using Gauge-Including Atomic Orbitals and
      Modern Density Functional Theory."    99(1995): 606-611.

 . Li, Jian, and Tom Ziegler. "Relativistic Effects on Metal-Ligand
      Bond Strengths in phi-Complexes: A Quasi-Relativistic
      Density Functional Study of M(PH3)2X2 (M=Ni,Pd,Pt);
      X2=O2,C2H2,C2H4) and M(CO)4(C2H4)(M=Fe,Ru,Os)."
      Inorg.Chem., no. 34(1995): 3245-.

 . Fan, Liangyou, Daryll Harrisson, Tom K. Woo, and Tom Ziegler. "A
      Density Functional Study of Ethylene Insertion into the
      M-CH3 Bond of the Constrained geometry Catalysts
      [(SiH2-C5H4-NH)MCH3]+ (M=Ti,Zr,Hf) and
      (SiH2-C5H4-NH)TiCH3." Organometallics   14(1995): 2018.

 . Li, Jian, Ross M. Dickson, and Tom Ziegler. "Dihydrogen versus
      Dihydride: Relativistic Effects on the Relative Stabilities
      of Nonclassical and Classical Isomers of M(PH3)3H4
      (M=Fe,Ru,Os)." J.Am.Chem.Soc.  117(1995): 11482.

 . Lohrenz, John C.W., Tom K. Woo, Liangyou Fan, and Tom Ziegler.
      "A Density Functional Study on the Insertion Mechanism and
      Chain Termination in Kaminsky-type Catalysts; Comparison of
      Frontside and Backside Attack." J.Organometallic Chem.
      497(1995): 91.  abstract

 . Fan, Liangyou, Daryll Harrison, Liqun Deng, Tom K. Woo, David
      Swerhone, and Tom Ziegler. "A Density Functional Study on
      Olefin Insertion and Hydrogen Transfer in the Reaction
      between Cl2Ti(+)-ethyl and Ethylene. Possible Implications
      for the Stereochemistry and Chain Termination in Olefin."
      Can.J.Chem.  73(1995): 989. abstract
 . Ziegler, Tom. "The 1994 Alcan Award lecture: Density Functional
      Theory as a Practical Tool in Studies of Organometallic
      Energetics and Kinetics. Beating the Heavy metal Blues with
      DFT." Can.J.Chem   73(1995): 743.

 . Bickelhaupt,   Matthias P., Tom Ziegler, and Paul Von Rague
      Schleye. "Oxidative Insertion as Frontside SN2
      Substitution: A Theoretical Study of the Model Reaction
      System Pd+CH3Cl." Organometallics   14(1995): 2288.

  Berces, Attila, and Tom Ziegler. "Effect of the Reference
      Geometry and the Exchange Correlation Functional on the
      Vibrational Frequencies Calculated by Density Functional
      Methods." J.Phys.Chem    99(1995): 11417.

 . Wezenbeek, E.M., E.J. Baerends, and Tom Ziegler. "A Theoretical
      Study of Relativistic Effects on the Bond Between
      HfCl3,ThCl3 and H." Inorg.Chem.  34(1995): 238-246.

  Schreckenbach, Georg, Jian Li, and Tom Ziegler. "The
      Implementation of Analytical Energy Gradients Based on a
      Quasi-Relativistic Density Functional Method: The
      Application to Metal Carbonyls." Int.J.Quantum.Chem.
      56(1995): 477-488.

  Jacobsen, Heiko, and Tom Ziegler. "The Role of Pauli Repulsion
      in Multiple Bonding: Structural Consequences and Energetic
      Implications." Comments Inorg. Chem.  1995, 5, 301-317

  Chivers, Tris, Katherine McGregor, and Tom Ziegler. "Molecular
      and Electronic Structure of the Purple Chromophore
      RC(NH2)(NSePh)(R=H, 4-CH3C6H4)." Can.J.Chem.  73(1995):
      1380.

  Fan, Liangyou, and Tom Ziegler. "The Application of Nonlocal and
      Self-Consistent Density Functional Theory to Molecular
      Problems." Chap. in Density Functional Theory of
      Molecules,Clusters and Solids, ed. D.E. Ellis, 67-95.
      Dordrecht: Kluwer Academic Publishers, 1995.

  Folga, Elzbieta, Tom K. Woo, and Tom Ziegler. "A Density
      Functional Study on [2s+2s] Addition Reactions in
      Organometallic Chemistry." Chap. in Theoretical Aspects of
      Homogeneous Catalysis, ed. P.W.N.M van Leeuwen, 115-165.
      Dordrecht: Kluwer Academic Publishers, 1995.
 back



Publications 1994   (97- 113)

  L. Fan and T. Ziegler "The Application of Self-Consistent and Nonlocal Density  Functional Theory to Molecular Problems", in Density Functional theory of  Molecules, Clusters, and Solids; D.E. Ellis (editor), Kluwer Academic Publishers, 1994,  67-96.

  H.Jacobsen and T.Ziegler  " Nonclassical Double Bonds in  Ethylene Analogous: The  influence of Pauli Repulsion on Trans bending and p-Bond Strength. A Density Functional  Study, J.Am.Chem.Soc. 1994,116, 3667-3679

  T.K.Woo, L.Fan and T.Ziegler " A Density Functional Study of Chain Growth and  Chain Termination in Olefin  Polymerization by Metallocene and Constrained Geometry  Catalysts> 


261  abstract

  L.Deng and T.Ziegler ? Combining Density Functional Theory  and Intrinsic Reaction  Coordinates? Int. J.Quant. Chem, 1994, 52, 731-765  abstract

  L.Fan and T.Ziegler ? A Density Functional Study on the  Dimerization of Ethylene  catalyzed by (Acac)2Ni-H ?  Inorg.Chem., 1994, 33,5287-5294  abstract

  H.Jacobsen, T.Ziegler,T.Chivers and R.Vollmerhaus, "Sulfur Bonding in Cyclic P2S2N4  Systems" Can.J.Chem, 1994, 72, 1582-1586

  T.K.Woo and T.Ziegler ? A Modified Potential for the calculation of Steric  Interaction Energies in Metal  Complexes? , Inorg.Chem.,1994, 33, 1857-1863

   V.Branchadell; L.Deng and T.Ziegler " Rotational barriers in Trimethylenemethane- Fe(CO)2L Complexes. A Density  Functional  Study " Organometallics, 1994,  13,3115-3119

  A.Berces; T.Ziegler; L.Fan  " Density Functional Study of the harmonic Force Fields  of  Cp-, LiCp and Ferrocene" J.Phys.Chem. 1994, 98, 1584-1595  abstract

  T.K. Woo, L.Fan and T.Ziegler "Density Functional Study of the Insertion Step in Olefin  Polymerization by metallocene and Constrained-Geometry Catalysis " Organometallics  1994, 13, 432-433

  T.Ziegler and J.Li ?Band Energies for Cationic Bare metal  Hydrides of the First  Transition Series:A Challenge to Density Functional Theory? Can.J.Chem,1994, 72, 783- 789  abstract

  T. Ziegler and E.Folga " A Density Functional Study on s-bond  Metathesis Reactions  of Possible Importance in  Dehydrogenative Silane Polymerization " J.Organometallic  Chemistry,1994, 478, 57-65

  L.Deng, V.Branchedall and T.Ziegler ? Potential Energy  Surfaces of the Gas-Phase  SN2 Reactions X- + CH3X -->  X- + CH3X (X =F,Cl,Br and I) : A Comparative Study by  Density  Functional Theory and Ab Initio Methods?, J.Am.Chem.Soc. 1994,116, 10645- 10656

  R.Provencher, M.Drouin, N.N. Boudreault,A.Michel, P.D. Harvey  and T.Ziegler ?  Guest-Host Chemistry of M2(dppm)3CO+ (M=Pd,Pt)  ?Inorg.Chem. 1994, 33,3700-3710

  J.Li,G.Schreckenbach and T.Ziegler ? The First Bond Dissociation Energy of M(CO)6   (M=Cr,Mo and W) Revisited: The Performance of Density Functional Theory and the  Influence of  Relativistic Effects?, J.Phys.Chem, 1994, 98, 4838.

    H.Jacobsen, G.Schreckenbach and T.Ziegler ?The Metal Carbon  Double Bond in  Fischer Carbenes: How Important are Nonlocal Density Corrections and Relativistic  Effects ? A Density Functional Study.? J.Phys.Chem, 1994, 98, 11406-11410

    A.Berces and T.Ziegler " The Harmonic Force Fields and  Vibrational Frequencies of  Benzene, Dibenzene- Chromium,Benzene-Chromium-Tricarbonyl and Chromium  Hexacarbonyl. A Density Functional Study." J.Phys.Chem 1994,98,13233-13242
back



Publications 1993 (81 -96)

  H. Jacobsen; H-B Kraatz,T.Ziegler and P.M.Boorman " Does OF2Form Stable Transition  metal Copmplexes ? A Density Functional Investigation of the System (OC)5Cr/OF2 "  Z.Naturforsch. 1993, 48b, 1348-1354

    T.Ziegler; L.Cavallo; A.Berces " A Density Functional Study on the Electronic and  Molecular Study of the Hydroformylation Catalyst HCo(CO)3 " Organometallics 1993, 12,  3586-3593.  abstract

  F.M.Bickelhaupt, E.J.Baerends, N.M.M. Nibbering, T.Ziegler "Theoretical Investigations  on Based-Induced 1,2-Elimination J.Am.Chem.Soc., 1993,115,9160-9173.

  P.D.Lyne; D.P. Mingos,T.Ziegler; A.J.Dows " Molecular Orbital Analysis of the  Intermediates and products generated by the Photooxidation of Iron Pentacarbonyl"  Inorg.Chem. 1993,32,4783-4789.

  A. Berces and T. Ziegler "On the Harmonic Force Field of Benzene Calculated by Local Density Functional Theory" Chem. Phys. Letters, 1993, 203, 592-597

  A. Berces and T. Ziegler "The Harmonic Force Field of Benzene. A Local Density Functional Study", J. Chem. Phys., 1993, 98, 4793-4804 abstract

  H.B. Kraatz; H. Jacobsen; T. Ziegler and P.M. Boorman "The p-acidity of Thioether and Selenoether:  Truth or Fiction?  A Comparative Density Functional Study",  1993, 12, 76

  P.M. Boorman, H.B. Kraatz, M. Parvez and T. Ziegler "Synthesis, Characterization, and Electronic Structure of Trinuclear Complexes Possessing a Hexathiolato Molybdenum(IV) and Hexaselenolato Tungsten(IV) Core, Dalton, 1993, 433-439

  D.H. Jones; A.S. Hinman and T. Ziegler "Density Functional Studies of Iron(III) Porphines and Their One-electron Oxidized Derivatives", Inorg. Chem., 1993, 32, 2092-2095  abstract

  H.B. Kraatz; P.M. Boorman, A.S. Hinman, T. Ziegler, D. Collison and F.E. Mabbs "The Redox Chemistry of Trinuclear Complexes Possessing a Hexathiolato Molybdenum(IV) Core, Dalton,  1993, 1665-1670

       L.Deng and T.Ziegler ? A Combined Density Functional and Intrinsic Reaction Coordinate  Study on the Ground State Energy Surface of H2CO ?, J.Chem.Phys, 1993, 99, 3823- 3832. abstract

  E.Folga; T.Ziegler  " A Density Functional Study on the Strength of the Metal Bonds in  Co2(CO)8 and Mn2(CO)10 and the metal-Hydrogen and Metal-Carbon Bonds in R- Mn(CO)5 and R-Co(CO)4  J.Am.Chem.Soc. 1993,115,5169-5176.

  L. Fan and T. Ziegler "The Application of Self Consistent and Nonlocal Density Functional Theory to Molecular Problems", in Advances in Density Functional Theory; D.E. Ellis (editor), submitted.

  T. Ziegler, E. Folga and A. Berces "A Density Functional Study on the Activation of Hydrogen-Hydrogen and Hydrogen-Carbon Bonds by Cp2Sc-H  and Cp2Sc-CH3" J. Am. Chem. Soc. 1993, 115, 636-644  abstract

  E. Folga and T. Ziegler "A Density Functional Study on Molybdacyclobutane and its Role in Olefin Metathesis" Organometallics, 1993,12, 325-334

  T.K. Woo; E. Folga and T. Ziegler "Acetylene Metathesis by Cl3MoCH", Organometallics,  1993, 12, 1289-1297  abstract
back



Publications 1992  (69-80)

  L. Fan and T. Ziegler "Nonlocal Density Functional Theory as a Practical Tool in
 Calculations on Transition States and Activation Energies" J. Am. Chem., 1992, 114,10890

  P.D. Lyne; D.M.P. Mingos and T. Ziegler "A Theoretical Study of Te6+4 and Te4S4+2, Dalton, 1992, 2743-2748

  T. Ziegler "A General Energy Decomposition Scheme  for the Study of Metal-Ligand Interactions in Complexes, Clusters and Solids", NATO-ASI Series ; D. Salahub (editor), 1992, C 378, 367-391

  T. Ziegler "A Guide to Density Functional Theory and Its Practical Applications to the Energetics of Organometallic Species", NATO-ASI Series; J.A. Martinho Simoes (editor), 1992, C367, 357-381.

  H. Jacobsen; H.B. Kraatz; T. Ziegler, P.M. Boorman "A New Look at an Old Ligand:  Surprises with Thioethers.  A Density Functional Study", J. Am. Chem. Soc., 1992, 114, 7851.

  L. Fan and T. Ziegler "Application of Density Functional Theory to Infrared Absorption Intensity Calculations on Main Group Molecules", J. Chem. Phys., 1992, 96, 9005  abstract

  T. Ziegler and G.L. Gutsev "A Theoretical Investigation on the Molecular and Electronic Structure of the SFn Compounds, n=1-5, and Their Singly Charged Negative Ions", J. Chem. Phys., 1992, 96, 7623.  abstract

  G.L. Gutsev and T. Ziegler "A Density Functional Investigation on the Structure and Stability of SFnCl, n=1-5, and Their Anions SFnCl-", Inorg. Chem., 1992, 31, 1909.  abstract

  E. Folga, T. Ziegler "A Theoretical Study on the Activation of Hydrogen-Hydrogen and Hydrogen-Alkyl Bonds by Electron Poor Early Transition Metals", Can. J. Chem., 1992, 70, 333.

  T. Ziegler, L. Versluis, "A Theoretical Study on the HCo(CO)3 Based Hydroformylation Reaction",  ACS Advances in Chemistry series , 1992,230, 75.

  T. Ziegler, G.L. Gutsev "On the Evaluation of Molecular Electron Affinities by Approximate Density Functional Theory" J.Comp.Chem., 1992, 13, 70.

  L. Fan and T. Ziegler "Application of Density Functional Theory to Infrared Absorption Intensity Calculations on Transition Metal Complexes", J. Phys. Chem.., 1992,96,9005.
back



Publications 1991 (58-68)

  G.L. Gutsev, T. Ziegler "A Theoretical Study on Neutral and Anionic Halocarbenes and Halocarbenes" J.Phys.Chem. 1991,91, 7220.

  L. Fan, T. Ziegler "Optimization of Molecular Structures by Self Consistent and Non-local Density Functional Theory" J.Chem.Phys., 1991, 95, 7401.    abstract

  G.L. Gutsev, T. Ziegler "The Structure of CCln-Anion (n=1,4)" Can.J.Chem. 1991,69,993.

  L. Fan, T. Ziegler "The Influence of Self-consistency on Nonlocal Density Functional Calculations" J.Chem.Phys. 1991,94,6057.  abstractabtract

  T. Ziegler "Density Functional Theory as a Practical Tool for the Study of Elementary Reaction Steps in Organometallic Chemistry" Journal for Pure and Applied Chemistry, 1991,63,873.

  J.H. MacNeil, A.C. Chiverton, S. Fortier, M.C. Baird, R.C. Hynes, A.J. Williams, K.F. Preston, T. Ziegler "A Theoretical Examination the Structural Preferences of Five Coordinated Seventeen-electron Complexes" J.Am.Chem.Soc., 1991, 113, 9834.

  T. Ziegler "Density Functional methods in Chemistry" J.K. Labanowsky and J.W. Andzelm (Eds.), Springer-Verlag, Heidelberg 1991,139.

  E. Folga; T. Ziegler "A Theoretical Study on the Hydrogen Exchange Reaction Between C12Lu-H and H2" New.J.Chem., 1991, 15, 741.

  T. Ziegler "Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics", Chem. Rev., 1991, 91, 651.

  V. Tschinke, T. Ziegler "Gradient Corrections to the Hartree-Fock-Slater Exchange and their Influence on Bond Energy Calculations", Theor. Chem. Acta, 1991, 81, 65.

  T.J. Jaeger, W.C. Watkins, J.H. MacNeil, S. Fortier, K.A. Watson, K. Hensel, M.C. Baird, K.F. Preston, J.R. Morton, Y. Le Page, J.P. Charland, T. Ziegler "A Combined X-ray Crystallographic Single-Crystal EPR and Theoretical Study of Metal-Centered Radicals of the Type {5-C5R5Cr(CO)2L} (R=H,Me; L=CO, Tertiary Phosphine)", J. Am. Chem. Soc., 1991, 113, 542.
back



Publications 1990     (50-57)

  V. Tschinke, T. Ziegler "On the Different Way in which the Hole-Correlation Functions are Represented by the Hartree-Fock and the Hartree-Fock-Slater Methods", J. Chem. Phys., 1990, 93, 8051-8060.  abstract

  L. Versluis, T. Ziegler, L. Fan "A Theoretical Study on the Insertion of Ethylene into the Cobalt-Hydrogen Bond", Inorg. Chem., 1990, 29, 4530-4536.

  L. Versluis, T. Ziegler "A Theoretical Study on H2 Induced Acetaldehyde Elimination from CH3(O)CCo(CO)3", Organometallics, 1990, 9, 2985-2992.

  L. Versluis, T. Ziegler "A Theoretical Study on the Insertion of Formaldehyde into the Cobalt-Hydrogen Bond", J. Am. Chem. Soc., 1990, 112, 6763-6768.

  W. Cheng; Q. Zhang, T. Ziegler, Jiegou Huaxue, 1990,9,46.

  L. Fan, T. Ziegler "The application of Density Functional Theory to the Optimization of Transition State Structure", J. Chem. Phys., 1990, 92, 897.  abstractabstract

  J.F. Harrod, T. Ziegler, V. Tschinke "A Theoretical Study on the Polymerization of Primary Organosilanes", Organometallics, 1990, 9, 897-902

  T. Ziegler, V. Tschinke "Density Functional Calculations on Transition Metal Complexes", ACS Symposium Series 428, 1990.

back



Publications 1989    (41-49)

  T. Ziegler, J.G. Snijders, E.J. Baerends, "Reduction of Kinetic Energy by Relativity", ACS Symposium Series, 394, 1989, 322-338.

  T. Ziegler, V. Tschinke, E.J. Baerends, J.G. Snijders, and W. Ravenek, "Calculation of Bond Energies in Compounds of Heavy Elements by a Quasi-Relativistic Approach", J. Phys. Chem., 1989, 93, 3050-3056.

  T. Ziegler, J.F. Nagle, J.G. Snijders, and E.J. Baerends, "Theoretical Study of the Electronic Structures and Absorption Spectra of Pt(CN)42- and Tl2Pt(CN)4.", J. Am. Chem. Soc., 1989, 111, 5631-5635.

  L. Versluis, T. Ziegler, E.J. Baerends, and W. Ravenek, "Energetics of Intermediates and Reaction Steps Involved in the Hydroformylation Reaction Catalyzed by HCo(CO)4, J. Am. Chem. Soc., 1989, 111, 2018-2025.

  T. Chivers, K.S. Dhathathreyan, and T. Ziegler "2-S,S`-1,5-Dithia-2,4,6,9-tetrazocine Analogues of 2-Olefin-Platinum Complexes", J.C.S. Chem. Comm., 86-88 (1989).

  T. Ziegler, L. Fan, V. Tschinke, A. Becke "C-H activation by d8 complexes", J. Am. Chem. Soc, 1989, 111, 9177-9185.  abstract

  J. Ball; M. Boorman, and T. Ziegler, Electronic and Molecular Structure of W(SR)6[CuPR3]2", J.C.S. Chem Comm, 1989, 722-723.

  V. Tschinke and T. Ziegler, "On the Shape of Spherically Averaged Fermi Hole-Correlation Functions in Density Functional Theory 1. Atomic Systems", Can. J. Chem., 67, 460-462 (1989).

  A.P.S. Masters, T.S. Sorensen and T. Ziegler, "A Theoretical Study of Ketene Forming Reactions Involving H> 


Transfer interrupted!

Anions", Organometallics, 8, 1088-93 (1989).
 back


Publications 1988   (35-40)

  L. Versluis and T. Ziegler, "The Determination of Molecular Structure of Density Functional Theory.  The Evaluation of Analytical Energy Gradients by Numerical Integration", J. Chem. Phys., 322, 88 (1988). abstract

  T. Chivers, S.W. Liblong, J.F. Richardson and T. Ziegler, "Lewis Base Behaviour of -Phospha-3,5-dithia-2,3,6-triazines", Inorg. Chem., 27, 860 (1988).

  T. Ziegler, V. Tschinke, L. Versluis and E.J. Baerends, "A Theoretical Study on Metal-Ligand bond Strengths (L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN, and H) in the Early Transition Metal Systems Cl3M (M = Ti, Zr, Hf) and the Late Transition Metal Systems LCo(CO)4", Polyhedron, 7, 1625 (1988).

  T. Ziegler, C. Wendan, E.J. Baerends and W. Ravenek, "A Theoretical Study on the Difference in the Relative Strengths of Metal-Halogen and Metal-Methyl Bonds in Complexes of Early Transition Metal Complexes and Complexes of Middle to Late Transition Metals", Inorg. Chem., 27, 3458 (1988).

  T. Chivers, S.W. Liblong, J.F. Richardson and T. Ziegler, "Lewis Base Properties of 1,3-Diphosphadithiatetrazocine", Inorg. Chem., 27, 4344 (1988).

  L. Fan, L. Versluis, T. Ziegler, E.J. Baerends and W. Ravenek, "The Calculation of Harmonic Frequencies and Harmonic Force Fields by the Hartree-Fock-Slater Method, Int. J. Quant. Chem., 522, 173 (1988).

back



Publications 1987    (30-34)

  T. Ziegler, V. Tschinke and A. Becke, "A Theoretical Study on the Relative Strength of the Metal-Hydrogen and Metal-Methyl Bonds in Complexes of Middle to Late Transition Metal", J. Am. Chem. Soc., 109, 1351 (1987).

  T. Ziegler, V. Tschinke, and C. Ursenback, "Thermal Stability of the Metal-Carbonyl Bond.  A Theoretical Study on M(CO)6(M=Cr,Mo,W), M(CO)5 (M=FE,Ru,Os), and M(CO)4 (M=Ni,Pd,Pt)", J. Am. Chem. Soc., 109, 4825 (1987).

  T. Ziegler, "On the Relation Between Relativity and Periodic Trends Within a Triad of Transition Metals", in Understanding MolecularProperties, J. Avery and A. Hansen (Eds.) Reidel 1987, pp.521-532.

  T. Ziegler, V. Tschinke and A. Becke, "A Theoretical Study on the Strength of Multiple Metal-Metal Bonds in Binuclear Complexes of Transition Metal Dimers by a Non-Local Density Functional Method", Polyhedron, 6, 685 (1987).

  R.L. DeKock, R.D. van Zee and T. Ziegler, "Structure and Fragmentation of Ag2H+ and Ag2CH3+", Inorg. Chem., 26, 563 (1987).

 back



Publications 1986   (26-29)

  T. Ziegler, L. Versluis and V. Tschinke "The Migratory Aptitude of H and CH2 toward CO,CS and CH2 in RMn(CO)4X (R=H,CH3; X=CO,CS,CH2)", J. Am. Chem. Soc., 708, 612 (1986).

  T. Ziegler, "Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition State Method." in Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, A. Veillard, Ed., Reidel 1986.

  T. Ziegler, "Coordination Geometries and Relative Donor-Acceptor Abilities of CX and X2 (X=0,S,Se,Te) and CX2 and H2CX (X=O,S) Complexed to Ru(CO)4.  A Theoretical Study on the Hartree-Fock-Slater Transition State Method." Inorg. Chem., 25, 2723 (1986).

  A.P. Masters, T. Sorensen and T. Ziegler, "A New Synthesis of Reactive Ketenes", J. Org. Chem., 51, 3558 (1986).
 back



  Publications 1980-1985   (14-25 )

T. Ziegler "A Theoretical Study on the Proton Affinity of Some Mononuclear d8 and d10 Metal Carbonyls by the Hartree-Fock-Slater Transition-State Method", Organometallics, 4, 675, (1985).

  T. Ziegler "Theoretical Study on the Stability of M(PH3)2(O2), (PH3)2(C2H2), and M(PH3)2(C2H4) (M=Ni,Pd,Pt) and M(PH3)4(O2)+, M(PH3)4(C2H2)+, and M(PH3)4(C2H4)+ (=Co,Rh,Ir) by the HFS-Transition-State-Method", Inorg. Chem., 24, 1547, (1985).

  T. Ziegler "A Theoretical Study of the Quadruple Metal-Metal Bond in d4-d4 Tetracarboxylate Complexes of Cr, Mo and W, by the Hartree-Fock-Slater Transition-State Method", J. Am. Chem. Soc., 107, (1985).

  T. Ziegler "Theoretical Study of Multiple Metal-Metal Bonds in Binuclear Complexes of Group 6D and Group 7D Transition Elements with the General Formula M2Cl4(PH3)4n+ (n=0,1,2) by the Hartree-Fock-Slater Transition-State Method", J. Am. Chem. Soc., 106, 5901, (1984).

  T. Ziegler, "Extension of the Statistical Energy Expression to Multideterminantal Wave Functions", in Density Functional Theory of Atoms, Molecules and Solids, J.P. Dahl, ed., Plenum Press (1983).

  T. Ziegler, "A Theoretical Study of the Triple Metal Bond in d3-d3Binuclear Complexes of Cr, Mo and W, by the Hartree-Fock-Slater Transition State Method, J. Am. Chem. Soc., 105, 7543 (1983).

  A.P. Hitchcock, N.G. Hao, N.H. Werstiuk, M.G. McGlinchey and T. Ziegler, "Electronic Structure of Zr(BH4)4 and Hf(BH4)4 Studied by Photoelectron Spectroscopy and LCAO-HFS Calculations", Inorg. Chem., 793-798 (1982).

  T. Ziegler, "Calculations of Bonding Energies by the HFS-Transition State Method, Including Relativistic Effects", in Relativistic Effects in Atoms, Molecules and Solids, G. Malli, ed., Plenum press (1982).

  T. Ziegler, J.G. Snijders and E.J. Baerends, "Relativistic Effects on Bonding", J. Chem. Phys., 74, 1271 (1981).

  P. Ros, J.G. Snijders and T. Ziegler, "Relativistic Effects on Deformation Densities", Chem. Phys. Letters, 69, 297 (1980).

  T. Ziegler, J.G. Snijders and E.J. Baerends, "On the Origin of Relativistic Bond Contraction", Chem. Phys. Letters, 75, 1 (1980).

  T. Ziegler, J.G. Snijders and E.J. Baerends, "Relativistic Effects on Bonding", Int. J. Quant. Chem. S, (1980).
 back



Publications  1979-1970    (1-13)

  T. Ziegler and A. Rauk, "A Theoretical Study of the Ethylene-Metal Bond in Complexes between Cu+, Ag+, Au+, Pt0 or Pt+2 and Ethylene, Based on the Hartree-Fock-Slater Transition State Method", Inorg. Chem., 18, 1558 (1979).

  T. Ziegler and A. Rauk, "CO, CS, N2, PF3 and CNCH3 as Donors and Acceptors.  A Theoretical Study by the Hartree-Fock-Slater Transition State Method.", Inorg. Chem., 18, 1755 (1979).

  T. Ziegler, A. Rauk  "On the Calculation of Bonding Energies by the Hartree-Fock-Slater Method. I. The Transition State Method". Theoret. Chim. Acta (Berl.), 46, 1 (1978).

  T. Ziegler, A. Rauk and E.J. Baerends, "On the Calculation of Multiplet Energies by the  Hartree-Fock-Slater Method", Theoret. Chim. Acta (Berl.), 43, 261 (1977).

  A. Rauk, J.M. Barriel and T. Ziegler, "A Theoretical Study of Optical Activity and Optical Transition Intensities, Progress in Theoretical Organic Chemistry", Vol. 2, Elsevier, Amsterdam, 1977.11.

  M. Trsic, W.G. Laidlaw et T. Ziegler, "Les Fonctions de Hartree-Fock-Slater Comme Base Pour des Calculs de Perturbation a un Electron Pour Molecules.  II.  L'Advantage de la Formulation Dipole Vitesse-Dipole Longeur Pour la Polarisabilite de L'etat Fondamental", Bull. Soc. Chim. (Belg.) 85, 1027 (1976).

  M. Trsic, T. Ziegler and W.G. Laidlaw, "Hartree-Fock-Slater Functions as Basis for One-Electron Perturbation Calculations for Molecules. I. Calculations of Groundstate Electric Dipole Polarizabilities", Chem. Phys., 15, 383 (1976 ).

 T. Ziegler, A. Rauk and E.J. Baerends, "The Electronic Structure of Tetrahedral Oxo-Complexes.  The Nature of the "Charge Transfer" Transitions", Chem. Phys., 16, 290 (1976).

  T. Ziegler, "On the Application of the Intermediate Neglect of Differential Overlaps method to Inorganic Complexes", Acta Chem. Scand., A28, 29 (1974).

  D.R. Truax, J.A. Geer and T. Zielger, "Electronic Structure of VCl4", Theoret. Chim. Acta (Berl.), 33, 299 (1974).

  A. Rauk, T. Ziegler and D.E. Ellis, "The Electronic Structure of OsO4, RuO4-, RuO42- and FeO42- by the HFS-DVM Method", Theoret. Chim. Acta (Berl.), 34, 49 (1974).

  D.R. Truax, J.A. Geer and T. Ziegler, "An INDO-MO Calculations of the Titanium Halides", J. Chem. Phys, 59, 6662 (1973).

  J.P. Dahl, H. Johansen, D.R. Truax and T. Ziegler, "On the Derivation of Necessary Conditions on Hartree-Fock Orbitals", Chem. Phys. Letters, 6, 64 (1970).
 back



CONFERENCES
 
 

 back


      CONFERENCES   1975-1980

1. A. Rauk, T. Ziegler and D.E. Ellis, "Will ab initio SCF-HF Calculations Survive the Xa Method in Inorganic Chemistry?", The 57th Canadian Chemical Conference, Regina, Canada, June 1974.

2. T. Ziegler and A. Rauk, "The Calculation of Electric Dipole Strength, MCD and CD of Transition Metal Complexes by the X Method", The 58th Canadian Chemical Conference, Toronto, Canada, May 1975.

3. A. Rauk, J.M. Barriel and T. Ziegler, "Electronic Transition Properties by the LCAO-X Method. The VIII International Conference on Photochemistry", Edmonton, Canada, August 1975.

4. A. Rauk, J.M. Barriel and T. Ziegler, "A Theoretical Study of Optical Activity and Optical Transition Intensities", Theoretical Organic Chemistry Symposium, Teneriffe, June 1976.
5. T. Ziegler and A. Rauk, "Calculation of Bond Energies and Bond Distances", Euchem Conference, Dublin, Ireland, April 1978.

6. T. Ziegler, "A Method for Analysing the Coordinative Bond in Transition Metal Complexes", Lundere, The Netherlands, January 1979.

7. T. Ziegler, "Relativistic Effects on Bond Distances and Bond Energies", Molekylefysik Dage, Copenhagen, Denmark, June 1979.
 back



      CONFERENCES   1980-1985

8. J.G. Snijders, T. Ziegler and E.J. Baerends, "Relativistic Calculations on Au2, Ag2, AuCs, Hg2+2 and Cd2+2", Faraday Symposium Metallic Clusters, Manchester, Great Britain, January 1980.
9. T. Ziegler, J.G. Snijders and E.J. Baerends, "Relativistic Effects on The Chemical Bond", Sanibal Conference on Quantum Chemistry, Florida, U.S.A., March 1980.

10. T. Ziegler, "Calculation of Bond Energies and Bond Distances by the Hartree-Fock-Slater Transition State Method, Including Relativistic Effects", Invited Speaker at the 7th Canadian Conference on Theoretical Chemistry, Banff, Canada, June 1980.

11. T. Ziegler, "Calculation of Bonding Energies and Bond Distances by the Local Density Method", Invited Speaker at the NRCC-Workshop on Effective Potentials, Los Alamos, U.S.A., June 1981.

12. T. Ziegler, "Calculation of Bond Energies and Bond Distances by the Hartree-Fock-Slater Transition State Method, Including Relativistic Effects", Invited Lecturer at Nato Advanced Study Institute, Vancouver, Canada 1981.

13. T. Ziegler, "A Theoretical Study on the Triple Metal-Metal Bond> 


d W", The 66th Canadian Chemical Conference, Calgary, Canada, June 1983.

14. T. Ziegler, "A Theoretical Study of the Metal-Metal Bond in Binuclear Complexes", The 8th Canadian Conference on Theoretical Chemistry, Halifax, Canada, August 1983.

15. T. Ziegler, "Periodic Trends in Metal-Metal and Metal-Ligand Bonds", The 67th Canadian Chemical Conference, Montreal, Canada, June, 1984.

16. T. Ziegler, "Periodic Trends in Metal-Metal and Metal-Ligand Bonds down a Triad and Along a Period" Second Euchem Conference on Electronic Structure of Transition Metal Complexes, Dublin, Ireland, April 1-3, 1985.

17. Ziegler, "A Theoretical Study of the Multiple Metal-Metal Bond", Invited Speaker at International Workshop on Electronic Structure in Transition Metal Complexes, S. Miniato, Italy, April 8-11, 1985.

18. T. Ziegler, L. Versluis and V. Tschinke, "Migratory Aptitude of H and CH3 Towards CO, CS and CH2 in RMn(CO)4X (R=H,CH3;X=CO,CS,CH2)", International Conference on Quantum Chemistry (ICQC), Montreal, Canada, August 18-24, 1985.

19. V. Tschinke and T. Ziegler, "Extensions of the Hartree-Fock-Slater Method Including Correlation", ICQC Satellite Conference on Density Functional Theory, Kingston, Canada, August 25-28, 1985.

20. T. Ziegler, "Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition-State Method", Invited Speaker at Nato Advanced Workshop, September 16-20, 1985, Strassbourg, France.

 back


      CONFERENCES   1986-1990

21. T. Ziegler, "A Theoretical Study of the Periodic Trends in Metal-Metal Bond Energies of Binuclear complexes and Metal Dimers", Invited Speaker at 191st ACS National Meeting, April 13-18, New York, 1986.

22. L. Versluis and T. Ziegler, "Optimization of Molecular Geometries by Density Functional Methods", American Conference on Theoretical Chemistry, Minnesota, July, 1987.

23. T. Ziegler, V. Tschinke, and C. Ursenbach, "Thermal Stability and Kinetic Lability of the Metal-Carbonyl Bond", 70th Canadian Chemical Conference, Quebec City, June 7-10, 1987.

24. T. Ziegler, "On the Relation Between Relativity and Periodic Trends within a Triad of Transition Metals", Invited Speaker at Sanibel Symposium on Quantum Chemistry, Saniabel, March 1988.

25. T. Ziegler, "On the Reduction in Kinetic Energy by Relativity, and its Influence on the Chemical Bond in Compounds of Heavy Elements", Invited Speaker at the 3rd Chemical Congress of North America, Toronto, June 1988.

26. T. Ziegler, "Probing the Role of Relativity for the Chemical Properties of the Elements in the Periodic Table on a Supercomputer", Second Symposium on Supercomputing, Edmonton, June 1988.

27. T. Ziegler, V. Tschinke "An Assessment of Density Functional Theory".  Invited Speaker at 10th Canadian Symposium on Theoretical Chemistry, Banff, August 24-30, 1989.

28. T. Ziegler "On the Relative Strengths of Metal-Hydrogen and Metal-Alkyl Bonds".  Invited Speaker at 198th National Meeting of the American Chemical Society, Miami, September 10-13, 1989.

29. T. Ziegler, "Density Functional Theory as a Practical Tool in Organometallic Energetics and Dynamics".  Invited speaker at 199th National Meeting of the American Chemical Society, Boston, April 22-27, 1990.

30. T. Ziegler "Applications of Density Functional Theory to Organometallic Chemistry", Invited Speaker at Ohio SUpercomputer Center Workshop on Theory and Applications of Density Functional Theory in Chemistry.  Ohio, Columbus, May 7-9, 1990.

31. T. Ziegler "A Theoretical Study on the Hydroformylation Process", Invited Speaker at Alberta/BC Inorganic Symposium, Kamloops, B.C., May 10-13, 1990.

32. T. Ziegler "A Theoretical Study of Elementary Reaction Steps by Density Functional Theory" Invited Speaker at XIVth International Conference on Organometallic Chemistry, Detroit, Michigan, U.S.A., August 10-24, 1990.

 back



      CONFERENCES   1991- 1992

33. T. Ziegler "A General Energy Decomposition Scheme for the Study of Metal-Ligand Interactions in Complexes, Clusters and Solids" Invited Speaker NATO ASI Cetraro, Italy, June 8-21, 1991.

34. T. Ziegler "A Guide to Density Functional Theory and its Practical Applications to Energies of Organometallic Species" Invited Speaker   NATO ASI Curia, Portugal, September 2-16, 1991.

35. T. Ziegler "Density Functional Theory as a Practical Tool in Vibrational Spectroscopy" 75th Canadian Chemical Conference, Symposium on Vibrational Spectroscopy, May 31-June 4, 1992, Invited Speaker.

36. T. Ziegler "A Study on Structure and Reactivity of Organometallic Complexes Using Density Functional Theory" 1992 Gordon Conference on Computational Chemistry, June 29-July 3, 1992, New Hampton, N.H., U.S.A., Keynote Speaker.

37. T. Ziegler "Density Functional Theory as a Practical Tool for the Study of Elementary Reaction Steps in Homogeneous Catalysis" 8th International Symposium on Homogeneous Catalysis, Amsterdam, August 2-7, 1992, Keynote Speaker.

38. T. Ziegler "Density Functional Theory as a Practical Tool for the Study of Elementary Reactions Steps in Homogeneous Catalysis" 11th Canadian Symposium on Theoretical Chemistry, Montreal, August 2-7, 1992, Invited Speaker.

39. T.Ziegler " Density Functional  Studies on Potential Energy Surfaces of   Elementary  Reaction Steps in Organometallic Chemistry " at the 44th Okazaki  Conference on Chemical  Dynamics, Okazaki, Japan, November 3-6, 1992, Invited Speaker.

 back


      CONFERENCES   1993 - 1994

40. T.Ziegler  "  The Thermochemistry of  Elementary Reaction  Steps Involved in  Ziegler  Polymerization "  International Symposium on Ziegler Catalysis, Freiburg, Germany,  September 1- 3, 1993,  Invited Speaker.

41. T.Ziegler  "  Density Functional as a Practical Tool in Studies on Organometallic Energetics  and Dynamics"  5th International Conference on the Application of  Density Functional  Theory to Chemistry and Physics, Como, September 13-16, 1993,  Invited Speaker.

42.       T.Ziegler  " Exploring Potential Energy Surfaces generated by DFT " Sattelite Symposium  on Density Functional Theory, Krackow, Poland, June 13-16, 1994, Invited Speaker

43.       T.Ziegler "  Density Functional as a Practical Tool in Studies on Organometallic Energetics and Dynamics"  2nd  Canadian Computational Chemistry Conference, Kingston , Canada , May 21-25, 1994, Invited Speaker.

44.        T. Ziegler "  Density Functional as a Practical Tool in Studies on Organometallic Energetics  and Dynamics "  77th  Canadian Society for Chemistry Conference,  May 30 - June 2, 1994, Winnipeg, Alcan Award address

46 T.  Ziegler" Density Functional studies of catalysis? Sattelite Symposium on Theory in  Heterogeneous Catalysis Berlin, Germany, June 26-29, 1994, Invited Speaker

47. T. Ziegler" Density Functional studies of heterogeneous catalysis? DECHEMA Workshop  on Theory in  Catalysis Frankfurt, Germany, October 18-23, 1994 ,Keakote Speaker
 back


      CONFERENCES   1995

49.       T.Ziegler ? Density Functional Studies> 


Transfer interrupted!

Meeting on  olefin polymerization, Trondheim, Norway, February 25-28, 1995. Invited Speaker

49.  T. Ziegler, "Exploring Potential Energy Surfaces Generated by Density Functional Theory".   Invited speaker at 210th National Meeting of the American Chemical Society, Anaheim,  April 2-7, 1995.

50.      T. Ziegler "  Density Functional Studies on Elementary Reaction Steps in Homogeneous Catalysis "  78th  Canadian Society for Chemistry Conference,  May 30 - June 2,1995, Guelph,  Invited Speaker

52. Ziegler, Tom. Modeling Olefin Polymerization by Density
      Functional Theory. Paper presented at Borealis Symposium on
      Olefin Polymerization. Trondheim, March, 1995. Invited Speaker

53.       Ziegler, Tom. Inorganic Spectroscopy by Density Functional
      Theory. Paper presented at Pacific Basin Chemistry
      Conference. Honolulo, HA, USA, December, 1995.   Invited Talk

54. Ziegler, Tom. "Probing Homogeneous Catalysis by Density
      Functional Theory. Paper presented at Pacific Basin
      Chemistry Conference. Honolulo, HA, USA, December, 1995. Invited Talk

 back


      CONFERENCES   1996

55. Ziegler, Tom. Density Functional Study on the propagation and Termination Steps in  Olefin Polymerization Catalyzed by metallocenes. Invited Talk  at 212th National meeting  of the American Chemical Society, NewOrleans, April, 1996

56. Ziegler, Tom. " Density Functional Studies on Elementary Reaction Steps in Homogeneous  Catalysis" 79th Canadian Society for Chemistry Conference, June, 1996, Saint John's  Invited Speaker

57. T.Ziegler "A Density Functional Study of Periodic Trends in Inorganic Thermochemistry".  Invited Talk at 213th National meeting of the American Chemical  Society, Orlando  August, 1996

58 T.Ziegler "A Combined Static and Dynamic Density Functional Approach to Studies of  Elementary Reaction Steps".  Invited Talk at 213th National meeting of the American  Chemical  Society, Orlando  August, 1996
 back



      CONFERENCES   1997

59. G. Schreckenbach, T. Ziegler  Gauge Including Atomic Orbitals and Density Functional  Theory",  invited presentation at the  "Eighteenth Annual West Coast Theoretical chemistry meeting , California, USA,  April 9-11,  1997.

60.  G. Schreckenbach, T. Ziegler  "Relativistic Calculations of NMR Chemical
 Shifts Using the DFT-GIAO Mehod",  oral presentation at the  "Spring 1997
 American Chemical Society National Meeting",  San Francisco, California,
 USA,  April 13-17,  1997.

61.  Peter M. Margl, Tom K. Woo, Liqun Deng, "Modelling of homogeneous catalysis by  density functional molecular dynamics"Tom Ziegler. invited talk  at the 213th ACS  National Meeting in San Francisco, Apr. 13-Apr 17, 1997.

62. Peter Margl and Tom Ziegler. "A combined static and dynamic approach to chemical  reactivity" Invited talk at the 213th ACS National Meeting in San Francisco, Apr. 13-Apr  17, 1997

63 Woo, T. K.; Margl, P. M.;  Deng, L.; Ziegler, T. "Towards More Realistic
 Molecular Modeling of Homogenous Catalysis by Density Functional Theory:
 Combined QM/MM and ab initio Molecular Dynamics" symposium on"Advances and
 Applications  of Computational Chemical Modelling to Heterogeneous Catalysis"
 invited talk at Spring 1997 American Chemical Society National Meeting, San  Francisco, California, USA.  April 6-9, 1997.

64. T. K.; Margl, P. M.; Deng, L.; Ziegler, T.  "Combined Quantum
 Mechanical/Molecular Mechanics (QM/MM) Studies Of Homogeneous Catalysis -
 Static And Ab Initio Molecular Dynamics Investigations." symposium on
 "Industrial Applications of Computational Chemistry" Invited talk
 Spring 1997 American Chemical Society National Meeting, San Francisco,
 California, USA.  April 6-9, 1997.

 65. Peter.Margl, Tom.K.Woo, and Tom.Ziegler. Department of Chemistry University of  Calgary, Calgary,Alberta,Canada T2N 1N4. A Combined Static and Dynamic Density  Functional Theory Approach to Elementary Reaction Steps in Homogeneous Catalysis.  81'th CSC meeting Windsor June 1997. Invited Speaker

66. Peter.Margl, and   Tom.Ziegler. Department of Chemistry University of Calgary,  Calgary,Alberta,Canada T2N 1N4. ? New Directions in Olefin Polymerization by  Early  Transition Metals and f-Block Elements. A Survey Based on Density Functional Theory.?   81'th CSC meeting Windsor June 1997. Invited Speaker

67. Peter.Margl, and   Tom.Ziegler. Department of Chemistry University of Calgary,  Calgary,Alberta,Canada T2N 1N4. ?The Co-polymerization of Ethylene and CO by a  Rhodium Based Catalyst A Survey Based on Density Functional Theory.?  81'th  CSC  meeting Windsor June 1997. Invited Speaker

68. Tom Ziegler;  Georg Schreckenbach and Yosadara Ruiz-Morales. " A GIAO-DFT  Approach to the Calculation of NMR and ESR Parameters :Quantitative Results and  Qualitative Interpretations"  Symposium on Density Functional Theory and Applications. A  Satellite Symposium of the 9th International Congress of Quantum Chemistry Durham,  North Carolina,  June, 1997 . Invited Speaker

69. Tom Ziegler, T.K.Woo, L.Deng,P.Margl and Y.Han: "Putting Steric Bulk , Solvation and   Temperature into  DFT Studies  of Chemical Reactions". The 9th International Congress of  Quantum Chemistry,  Emory, Georgia, June, 1997. Invited Speaker

70. Peter Margl, Tom Woo, Liqun Deng, Tom Ziegler "Applications of Density functional  Dynamics in Homogeneous Catalysis"  Third Canadian Conference on Computational  Chemistry, Edmonton  July 1997

71. Tom Ziegler, Beating the Heavy Metal Blues with DFT. Inorganic Gordon Conference,  Salva Regina, Newport,Rodes Island, July 1997. Invited Speaker

72. Woo, T. K.; Margl, P. M.; Ziegler, T.  "A Combined Car-Parrinello QM/MM
 Implementation For The Ab Initio Molecular Dynamics Simulations Of
 Transition Metal Catalysis." symposium on "Methods and Applications of
 Hybrid Quantum and Molecular Mechanics Potentials"   Fall 1997 American
 Chemical Society National Meeting, Las Vegas, Nevada, USA.  Sept. 7-11, 1997.
 Invited Speaker

 73. Tom Ziegler;  Georg Schreckenbach; Yosadara Ruiz-Morales, J.Kahndogin, and  S.K.Wolff. " A GIAO-DFT Approach to the Calculation of NMR and ESR Parameters : Quantitative Results and Qualitative Interpretations"  Invited talk at  Symposium on Density  Functional Theory:  Fifth Chemical Congress of North America Cancun, Quintana Roo,  Mexcico November 1997. Invited Speaker

74.  Tom Ziegler, P.Margl , L.Deng and T.K.Woo. "Replacing group-4 Metallocenes  as  Polymerization Catalysts with other  Electron Poor Metal Systems"  Invited Talk at  symposium on "Organometallic Chemistry of Group 3 and the f-Elements" Fifth Chemical  Congress of North America Cancun, Quintana Roo, Mexcico November 1997. Invited  Speaker

75. T.Ziegler, L.Deng, M.Torrel, T.K.Woo, M.Torrent, O.Gonzales and
  K.Monteyn. The Reactivity of the Metal-Oxygen Bond"   Invited Talks
 at Symposium on " Transition Metal Clusters and Metal-ligand Interactions
 "Fifth Chemical Congress of North America Cancun, Quintana Roo, Mexcico
 November 1997. Invited Speaker

76. T.Ziegler Periodic trends in the chemistry of a transition metal triad. Invited speaker in  symposium on relativistic effects. Fifth Chemical Congress of North America Cancun,  Quintana Roo, Mexcico November 1997. Invited Speaker
 back



      CONFERENCES   1998

77. Tom Ziegler, Liqun Deng, Peter Margl, Tom K.Woo "Resurrection of Catalysts left to Die  by the Experimentalists" American Chemical Society 215th National Meeting, Dallas March  29-April 2, 1998, Invited Speaker

78 Tom Ziegler  Liqun Deng, Peter Margl, Tom K.Woo" The Design of New Olefin  Polymerization Catalysts" Roermond Conference on Catalysis , Rolduc , The  Netherlands June 28-July 3, 1998. Invited Speaker

79 Tom Ziegler  Liqun Deng, Peter Margl, Tom K.Woo " New Directions in Early Transition  Metal catalysis" Gordon Research Conferences on Organometallic Chemistry, Rhode  Island July 26 to July 30, 1998, Invited Speaker

80. Tom Ziegler  Liqun Deng, Peter Margl, Tom K.Woo " The Design of  Living Olefin  Polymerization Catalysts " The XVIIIth International Conference on Organometallic  Chemistry, Munich , August 16-21, 1998. Invited Speaker

81. Tom Ziegler, Georg Schreckenbach , Stephen K. Wolff, Janna Khandogin  and Yosadara  Ruiz-Morales " The First Principle Calculation of NMR and ESR parameters by a GIAO- DFT Approach" International Conference on Quantum Chemical Calculations of NMR and  EPR Parameters, Bratislava, Slovak Republic, September 14-18, 1998, Invited Speaker

82. Tom Ziegler, Georg Schreckenbach , Stephen K. Wolff, Janna Khandogin  and Yosadara  Ruiz-Morales " The Calculation of NMR Chemical Shifts and Spin-Spin Coupling  Constants by Density Functional theory" 81th Canadian Society for Chemistry Conference  and Exhibition , Whistler, B.C. May 31-June 4, 1998, Invited Speaker

83. Tom Ziegler  , Peter Margl , Tom K.Woo and Peter Blöchl  " A First Principle Molecular  Dynamics Approach to Studies in atalysis". #4th Symposium for Theoretical Chemistry,  Gwatt-Zentrum at Lake Thun, Switzerland, September 2-24, 1998. Invited Speaker.

84. Georg Schreckenbach, Stephen K. Wolff and Tom Ziegler Relativistic Density Functional  Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds"  American  Chemical Society 216th National Meeting, Boston  August  1998, Invited Talk

  back

      CONFERENCES   1999

85.  Tom Ziegler ,Deng, Rochus Schmid and Peter Margl "OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES  217th ACS National Meeting March 21 - 25, 1999, Anaheim, California   (Invited
Talk)
 86.  Tom  Ziegler*, Peter.Margl, Tom.K.Woo, Rochus Schmid, Steve Wolff, and Cory Pye. Density Functional Theory As a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing.  Workshop on Density Functional Methods, Hotel Laguna, Laguna Beach, CA March 26-28, 1999, Irvine, California (Invited Talk)

87.  Tom Ziegler ,Deng, Rochus Schmid and Peter Margl "OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES"  82nd CSC Conference, Toronto, May 30-June2, 1999(Invited Talk)

88. Mary Chan, Kumar Vanka, Cory Pye and Tom Ziegler "A Density Functional Study on Ion-Pair Formation in Group 4 Metallocene and Related Olefin Polymerization  Catalysts." 82nd CSC Conference, Toronto, May 30-June2, 1999 (Invited Talk)

89. Rochus Schmid and Tom Ziegler*  "A DENSITY FUNCTIONAL THEORY STUDY ON ETYLENE
POLYMERIZATION CATALYZED BY METAL CENTERS WITH ONE TO THREE D-ELECTRONS"   82nd CSC Conference, Toronto, May 30-June2, 1999 (poster presentation)

90. Peter.Margl,  Tom.K.Woo, Rochus Schmid and Tom.Ziegler*A Combined Static and Dynamic Density Functional Theory Approach to Elementary Reaction Steps in Homogeneous Catalysis. 82nd CSC Conference, Toronto, May 30-June2, 1999 (Contributing Oral Presentation)

91. Tom Ziegler, Georg , Schreckenbach, Yosadara Ruiz-Morales, Stephen,K. Wolff , Yang Khandogin and
Sergei Patchkovskii  A GIAO-DFT Approach to the Calculation of NMR Parameters Quantitative
Results and Qualitative Interpretations"  82nd CSC Conference, Toronto, May 30-June2, 1999  (Contributing Oral Presentation)

92. Tom Ziegler* Density Functional Theory as A Practical Tool in Coordination Chemistry .  8'th Nordic Coordination Chemistry conference in Uppsala June 18-20 1999  (Invited Talk)
 

93.  Tom Ziegler* Density Functional Theory as A Practical Tool in Studies of the Chemistry of Platinum Group Metals. Beating the heavy Metal Blues. (Invited Talk) Seventh international conference on the chemistry of the platinum group
metals, Nottingham, UK, 25-30 July

94.   Tom  Ziegler*, Peter.Margl, Tom.K.Woo, Rochus Schmid, Steve Wolff, and Cory Pye. Density Functional Theory As a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing. (Invited Talk) 5'th World Congress of Theoretically Oriented Chemists, Imperial
College, London, UK, 1-6 August 1999

95. Patchkovskii and T. Ziegler*  PREDICTION OF EPR G-TENSORS OF TRANSITION METAL COMPLEXES WITH DENSITY FUNCTIONAL THEORY: FIRST APPLICATIONS TO SOME AXIAL D1 MEX4 SYSTEMS"
(Invited Talk) 5'th World Congress of Theoretically Oriented Chemists, Imperial
College, London, UK, 1-6 August 1999 (Poster Presentation)
 

96.  Peter.Margl,  Tom.K.Woo, Rochus Schmid and Tom.Ziegler*A Combined Static and Dynamic Density Functional Theory Approach to Elementary Reaction Steps in Homogeneous Catalysis.218th ACS Natl. Mtg. Aug. 22-26. 1999 . New Orleans  (Invited Talk)

97. Tom Ziegler, Georg , Schreckenbach, Yosadara Ruiz-Morales, Stephen,K. Wolff , Yang Khandogin and
Sergei Patchkovskii  A GIAO-DFT Approach to the Calculation of NMR Parameters Quantitative
Results and Qualitative Interpretations"  218th ACS Natl. Mtg. Aug. 22-26. 1999 . New Orleans  (Contributing talk)

 98. Tom Ziegler,Deng, Rochus Schmid and Peter Margl  OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES  218th ACS Natl. Mtg. Aug. 22-26. 1999 . New Orleans  (Invited Talk)

99.  Artur Michalak and Tom Ziegler A DENSITY FUNCTIONAL STUDY ON POLYMERIZATION PROCESSES
CATALYZED BY Pd(II) BASED COMPLEXES   218th ACS Natl. Mtg. Aug. 22-26. 1999 . (Poster)

100.  Kumar Vanka, Mary Chan, Cory Pye and Tom Ziegler  "A DENSITY FUNCTIONAL STUDY ON THE ACTIVATION STEP IN OLEFIN POLYMERIZATION CATALYZED BY GROUP-4  METALLOCENES"   218th ACS Natl. Mtg. Aug. 22-26. 1999 .(Poster Presentation)

 101.  Mary Chan, Kumar Vanka, Cory Pye and Tom Ziegler  "A Density Functional Study on Ion-Pair Formation in Group 4 Metallocene and Related Olefin Polymerization Catalysts."   218th ACS Natl. Mtg. Aug. 22-26. 1999 . (Poster Presentation)

102. Tom  Ziegler*, Peter.Margl, Tom.K.Woo, Rochus Schmid, Steve Wolff, and Cory Pye. Density Functional Theory As a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing. (Invited Talk)  8th International Conference on the Applications of Density
Functional Theory to Chemistry and Physics September 6th-10th
1999, Roma (Italy)

103. Cory Pye  and Tom Ziegler An Implementation of the COSMO Solvation Model into the Amsterdam Density
Functional Package (ADF)  8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics September 6th-10th 1999, Roma (Italy)  (poster presentation)

 104. Christoph Widauer, Rochus Schmid, Hansjörg Grützmacher and Tom Ziegle A Density Functional Study Of Catalytic Boration Processes Involving Ethylene By Rh(I) Complexes"  8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics September 6th-10th 1999, Roma (Italy) (Poster Presentation)

105. Jana Khandogin and Tom Ziegler  "RELATIVISTIC EFFECTS ON SPIN-SPIN COUPLING CONSTANTS. A DENSITY FUNCTIONAL STUDY" 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics September 6th-10th 1999, Roma (Italy) (Poster Presentation)



 back

      CONFERENCES   2000

1. Mary Chan, Liqun Deng Tim Firman,,Peter.Margl, Artur Michalak, Rochus Schmid,  Tom.K.Woo, Kumar Vanka, and Tom.Ziegler. Towards Computer Design of Single Site Polymerization Catalysts. (Invited Talk) The 16th Canadian Symposium on Catalysis (CSC), May 23 to 26 2000 Banff, Alberta, Canada

2. T. Ziegler " Understanding Olefin Polymerization Catalysts" (Invited Talk) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

3. J. Autschbach and T.Ziegler "Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems" DFT-2000, Satellite Symposium of the 10th International Congress of Quantum Chemistry 11th-14th June, 2000 Menton, FRANCE, Invited Talk

4. Tom K. Woo, Tom Ziegler "More Realistic Molecular Modeling of Catalytic Processes with the Combined QM/MM and ab initio Molecular Dynamics Methods Zielger Organometallic Catalysts and Olefin Polymerization", New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000. (Planary Speaker)

6. Tom Ziegler "Beating the heavy metal Blues With DFT" 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK. Planary Speaker.

7. Tom Ziegler " A Static and Dynamic DFT Approach to the Description of Chemical Reactivity" 4th Canadian Computational Chemistry Conference  Lennoxville, Quebec on July 30th to August 3th, 2000. (Invited Talk)

8. Artur Michalak and Tom Ziegler "THEORETICAL STUDIES ON POLYMERIZATION AND CO-POLYMERIZATION PROCESSES CATALYZED BY LATE TRANSITION METAL COMPLEXES30th Canadian High Polymer  Forum Chateau Cartier in  Aylmer, Quebec,  August 13th  to August 16th, 2000.

9. J. Autschbach and T.Ziegler "Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems" 220th ACS National Meeting August 20-24, 2000  Washington, D.C. Symposium on Density Functional Theory in Inorganic Chemistry, Invited Talk

10. Tom Ziegler "Computer Design of Single Site Polymerization catalysts " 220th ACS National Meeting August 20-24, 2000  Washington, D.C. Symposium on the Industrial Applications of Density Functional Theory, Invited Talk

11. Tom Ziegler "Computer Design of Single Site Polymerization catalysts "Modelling Catalysis - Quantum Simulations in Industry Workshop at the Max-Planck-Institut für Kohlenforschun  25-27 September 2000, Mülheim an der Ruhr, Germany, Planary Lecture

12. Tom Ziegler,Deng, Rochus Schmid and Peter Margl "OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES" Bashell International Conference on Olefin Polymerization, Ludwigshafen, Germany, September 28-29, Planary Speaker.

13.  Tim Firman and Tom Ziegler "Bis-amides and Amine Bis-amides as Ligands for Olefin Polymerization Catalysts Based on V(IV), Cr(IV) and Mn(IV). A Combined Density Functional Theory and Valence Bond Study". (Contributing presentation) 220th ACS National Meeting August 20-24, 2000  Washington, D.C.

14. Tom K. Woo, Tom Zielger  "More Realistic Molecular Modeling of Catalytic Processes with the
Combined QM/MM and ab initio Molecular Dynamics Methods " (Invited Talk) ) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

15. Kumar Vanka, Mary Chan,Cory Pye and Tom Ziegler  "A Density Functional Study of the Effect of Counterions and Solvents on the Activation of the Olefin Polymerisation Catalyst (1,2Me2Cp)2ZrMe+ " (Contributing Talk) ) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

16. J. Autschbach and T. Ziegler Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems  " (Contributing Talk) ) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

17. Artur Michalak  and Tom Ziegler " Molecular Dynamics Along the Intrinsic Reaction Coordinate" (Contributing Talk) ) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

18. Sergei Patchkovskii and Tom Ziegler  "Extracting quantitative structural information from EPR g-tensors with density functional theory: applications to nitroiron(II) porphyrins" (Contributing Talk) 83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

19. Artur Michalak  and Tom Ziegler "THEORETICAL STUDIES ON POLYMERIZATION AND CO-POLYMERIZATION PROCESSES CATALYZED BY LATE TRANSITION METAL COMPLEXES "(Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

20. L. Petitjean and T. Ziegler  "Modeling of the active site in TiCl4/MgCl2 based Ziegler-Natta heterogeneous catalyst"
(Poster Presentation) " 4th Canadian Computational Chemistry Conference  Lennoxville, Quebec on July 30th to August 3th, 2000.

21. Mary S.W. Chan, Liqun Deng and Tom Ziegler " A Density Functional Study of Neutral Salicylaldiminato Ni(II) Complexes as Olefin Polymerization Catalysts " (Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

22. Thomas M. Gilbert and Tom Ziegler "Density Functional Theory Examination of the C-H Activation Step of the Catalytica Methane Activation Reaction:  Pyrimidine Ligand Protonation, Chloride vs. Bisulfate ligands, and Metathesis vs. Oxidative Addition " (Poster Presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

23. Christoph Widauer, Rochus Schmid, Hansjörg Grützmacher*, and Tom Ziegler*, "A Density Functional Study Of Catalytic Boration Processes Involving Ethylene By Rh(I) Complexes " (Poster Presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

 24. Rochus Schmid and Tom Ziegler*  "A DENSITY FUNCTIONAL THEORY STUDY ON ETYLENE POLYMERIZATION CATALYZED BY METAL CENTERS WITH ONE TO THREE D-ELECTRONS. (Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

25. Liqun Deng, Peter Margl, and Tom Ziegler* "A COMBINED DENSITY FUNCTIONAL THEORY AND MOLECULAR MECHANICS STUDY OF IRON- AND COBALT-BASED  CATALYSTS FOR THE POLYMERIZATION OF ETHYLENE"  (Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

26. Torben Rasmussen* and Per-Ola Norrby, and TomZiegler  "A DENSITY FUNCTIONAL STUDY OF COPPER-CATALYZED CYCLOPROPANATION"  (Poster Presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

27. Eva Zurek, Tom Woo and Tom Ziegler. " Modeling MAO Methylaluminoxane"  (Poster Presentation) 4th Canadian Computational Chemistry Conference  Lennoxville, Quebec on July 30th to August 3th, 2000.

28. Minserk Cheong, Rochus Schmid and Tom Ziegler "A Static and Dynamic Density Functional Theory Study of Methanol  Carbonylation " (Poster Presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

29. Tim Firman and Tom Ziegler "Bis-amides and Amine Bis-amides as Ligands for Olefin Polymerization Catalysts Based on V(IV), Cr(IV) and Mn(IV). A Combined Density Functional Theory and Valence Bond Study". (Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

30. Tim Firman and Tom Ziegler  "Ti(XCHX)R(+) and Ti(XCH2CHCH2X)R(+) (X= CH2, SiH2 )  Polymerization Catalysts and the Role of Ligand Conjugation. A Combined Density Functional Theory and Valence Bond Study "(Poster
Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

32. Tom K. Woo, Tom Zielger  "More Realistic Molecular Modeling of Catalytic Processes with the
Combined QM/MM and ab initio Molecular Dynamics Methods " (Poster Presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

33. Kumar Vanka, Mary Chan,Cory Pye and Tom Ziegler  "A Density Functional Study of the Effect of Counterions and Solvents on the Activation of the Olefin Polymerisation Catalyst (1,2Me2Cp)2ZrMe+ " (Poster Presentation) New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.

34. J. Autschbach and T. Ziegler Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems  (Poster Presentation (Poster Presentation) The 10th International Congress of Quantum Chemistry 5th-10th June, 2000 Menton

35. . Artur Michalak  and Tom Ziegler " Molecular Dynamics Along the Intrinsic Reaction Coordinate" (Poster Presentation) 4th Canadian Computational Chemistry Conference  Lennoxville, Quebec on July 30th to August 3th, 2000.

36. Sergei Patchkovskii and Tom Ziegler  "Extracting quantitative structural information from EPR g-tensors with density functional theory: applications to nitroiron(II) porphyrins" (Poster presentation) 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

37.  Sergei Patchkovskii and Tom Ziegler " Calculation of EPR g tensors for spatially non-degenerate high-spin radicals with  density functional theory " (Poster presentation)  220th ACS National Meeting August 20-24, 2000  Washington, D.C. Symposium on Density Functional Theory in Inorganic Chemistry

back

      CONFERENCES   2001

1. T. Ziegler, P.Margl, A. Michalak, T.K. Woo, K.Vanka, T.Firman, M.Chan, L.Deng and E.Zurek  "Probing Single-site Olefin Polymerization Catalysts by Computational Methods". Understanding Old Catalysts and Designing New. Netherlands' Catalysis and  Chemistry Conference NCCC II March 5-7 2001. Plenary  Speaker.

2. Tom Ziegler "The Control of Polymer Structure by Steric Bulk ".
Polymer '01  The New Polymers: Design, Development & Applications  9-11 April 2001: Bath, UK

3. T. Ziegler, P.Margl, A. Michalak, T.K. Woo, S. Patchkovskii, J.Autschbach, K.Vanka, T.Firman and E.Zurek  "Modeling the Real Thing.  Density Functional Theory As a Practical Tool in Transition Metal Chemistry ". 84th CSC Conference and Exhibition, Montreal , May 26-20, 2001. Invited Speaker

4. S.Patchkovskii, J.Autschbach and T.Ziegler. "Curing Difficult Cases in Magnetic Properties Prediction With SIC-DFT". ". 84th CSC Conference and Exhibition, Montreal , May 26-20, 2001. Contributing Talk

5. Minserk Cheong, Rochus Schmid and Tom Ziegler "A Static and Dynamic Density Functional Theory Study of Methanol  Carbonylation" 17th North American Catalysis Society Meeting Toronto, Ontario, Canada June 3, 2001 to Friday, June 8, 2001. Invited Speaker.

6. Tom Ziegler " Towards Computer Design of Single Site Polymerization Catalysts. " 17th North American Catalysis Society Meeting Toronto, Ontario, Canada June 3, 2001 to Friday, June 8, 2001. Plenary  Speaker.

7. Tom Ziegler, Stephen K. Wolff, Sergei Patchkovskii, Jochen Autschbach and Yana
Kahndogin  "First Principle DFT Calculations of Parameters in Magnetic Resonance Spectroscopy: Applications to Compounds Containing Heavy" 14th Canadian Symposium on Theoretical Chemistry  (CSTC-2001) Ottawa,  Carleton University, August 5-9, 2001. Invited Speaker.

8. Artur Michalak and Tom Ziegler  " First Principle Molecular Dynamics"  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Invited Speaker

9. E.Zurek  and T.Ziegler "Towards the Identification of Dormant and Active Species in MAO ( methylaluminoxane) Activated Olefin Polymerization "  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Invited Speaker.

10. J. Autschbach and T. Ziegler  "Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems". "  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois.  Invited talk

11. Tom Ziegler " First Principle Electronic and Dynamic Studies by DFT"
 International Symposium  on  "Electronic Structure and Chemical Reactivity" in honor to Prof. Juan Bertrán, Campus of the Universitat Autonoma of Barcelona from September 19 to 22, 2001. Plenary Speaker.

12. E.Zurek  and T.Ziegler " Towards the Identification of Dormant and Active Species in MAO( methylaluminoxane) Activated Olefin Polymerization" . 84th CSC Conference and Exhibition, Montreal , May 26-20, 2001. Poster Presentation

13. Kumar Vanka and Tom Ziegler. "A Density Functional Study of the Competing Processes Occuring in Solution During Ethylene Polymerization by the
Catalyst (1,2Me2Cp)2ZrMe". 84th CSC Conference and Exhibition, Montreal , May 26-20, 2001. Poster Presentation

14. K.Vanka and T.Ziegler . "Molecular Modeling of the Counterion B(C6F5)3CH3-, with QM/MM Method and Application to Studying Olefin Polymerization with Single Site Catalysts".  84th CSC Conference and Exhibition, Montreal , May 26-20, 2001. Poster Presentation

15. I.H.Hristov, T.M. Gilbert and T.Ziegler . "A DFT Study of the methane to Methyl Bisulfate Conversion by the Catalytica Process" . 17th North American Catalysis Society Meeting Toronto, Ontario, Canada June 3, 2001 to Friday, June 8, 2001. Poster Presentation.

16. D.Deubel and T.Ziegler  "The Challenge of the Copolymerization of Olefin with Nitrogen-Containing Polar Monomers". 17th North American Catalysis Society Meeting Toronto, Ontario, Canada June 3, 2001 to Friday, June 8, 2001. Poster Presentation.

17. S.Patchkovskii* and T.Ziegler.  " Improving the Description of the Potential Energy Surface with Self-Interaction Free Density Functional Theory". 14th Canadian Symposium on Theoretical Chemistry  (CSTC-2001) Ottawa,  Carleton University, August 5-9, 2001. Poster Presentation.
 

18. A.Michalak and T.Ziegler  "A Stochastic Simulations of Polymer Growth and Isomerization in Ethylene/a-Olefin Polymerization Catalyzed by Late Transition metal Complexes. From DFT Calculations to a Macroscopic Modeling". 14th Canadian Symposium on Theoretical Chemistry  (CSTC-2001) Ottawa,  Carleton University, August 5-9, 2001. Poster Presentation.

19. Jochen Autschbach & Tom Ziegler.  "Density Functional Implementation of the Computation of Chiroptical Molecular Properties. With Applications to
the Computation of CD Spectra" . 14th Canadian Symposium on Theoretical Chemistry  (CSTC-2001) Ottawa,  Carleton University, August 5-9, 2001. Poster Presentation.

20. T.K.Firman and T.Ziegler. "Bis-amides and Amine Bis-amides as Ligands for Olefin Polymerization Catalysts Based on V(IV), Cr(IV) and Mn(IV): A Density Functional Theory (DFT) Study" .  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Poster Presentation.

21. A.Michalak and T.Ziegler.  "DFT Studies on the CO-monomer Binding in the Copolymerization of alpha-olefns with Polar Monomers Catalyzed by Late Transition Metal Complexes". 222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Poster Presentation.

22. M.Seth and T.Ziegler. ."A DFT-QM/MM Examination of Possible Active Sites in TiCl4/MgCl2 Based heterogeneous Ziegler-Natta Catalysts". A Density Functional Theory (DFT) Study" .  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Poster Presentation.

23. E.Zurek and T. Ziegler  "A Combined Quantum and Statistical mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n in Methylaluminoxane (MAO) Solution" .  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois. Poster Presentation.
back

      CONFERENCES   2002

1. Tom Ziegler "Tools of the Trade in Theoretical Studies of Inorganic Reaction mechanisms. From
Sticks and Balls to HOMO's and LUMO's" 2002 Dalton Discussion 4. Inorganic Reaction
Mechanisms: Insights into Chemical Challenges Kloster Banz (near Bamberg), Germany 10-13
January 2002. Plenary Presentation.

2. Tom Ziegler "Steric Control in Olefin Polymerization" SFB Symposium January 14-15 2002,
Erlangen, Germany. Plenary Presentation.
 

3. Artur Michalak and Tom Ziegler: DFT and stochastic studies on the influence of the catalyst
structure and the reaction conditions on the polyolefin microstructure (Invited paper) 223rd ACS National Meeting April 7-11, 2002 Orlando, Florida

 4. Arthur Michalak and Tom Ziegler Theoretical studies on the polymerization and copolymerization
processes catalyzed by the late-transition-metal complexes (Invited paper) 223rd ACS National Meeting April 7-11, 2002 Orlando, Florida

 5. Arthur Michalak and Tom Ziegler First-principle Molecular Dynamic studies on the reaction
pathways at T = 0 K and at finite-temperatures, Invited paper, 223rd ACS National Meeting April 7-11, 2002 Orlando, Florida
 

6. Tom Gilbert, Iordan Hristov and Tom Ziegler A Density Functional Theory Study of the Activation
and Functionalization of Methane in the Catalytica Process. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

7.  Iordan Hristov and Tom Ziegler A Density Functional Theory Study of the Direct Conversion of
Methane to Acetic acid by RhCl3. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

8. Jochen Autschbach and Tom Ziegler The computation of chiroptical properties by time-dependent
density functional theory. (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

9. Seth and T. Ziegler  Density Functional Theory Study of the Polymerization of Ethylene on the
Classical TiCl4/MgCl2 Ziegler-Natta Catalyst. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002
 

10. Jason Cooper and Tom Ziegler  A Density Functional Study of SN2 Substitution at Square-planar
Pt(II) Complexes. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

11.  Zhitao Xu, Kumar Vanka, Timothy Firman, Artur Michalak, Eva Zurek, Chuanbao Zhu and Tom
ZieglerTheoretical Study of the Interactions between Cations and Anions in Some Group IV
Transition Metal Catalysts for Single Site Homogeneous Olefin Polymerization. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

12. Eva Zurek and Tom Ziegler A Density Functional Study of the Insertion Mechanism in MAO
(Methylaluminoxane)-Activated, Cp2ZrMe2-Catalyzed Olefin Polymerization. abstract
(Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

13. Zhitao Xu, Kumar Vanka, and Tom Ziegler*Theoretical Study on the Reaction Mechanism of
Ethylene Polymerization Catalyzed by (CpSiMe2NR)TiMe2 in the Presence of the Counterion,
B(C6F5)3CH3- ------ Chain Propagation. (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

14. Kumar Vanka, Zhitao Xu and Tom Ziegler   Investigating Single Site Olefin Polymerization using a
Quantum Mechanical/Molecular Mechanical (QM/MM) Model for the Counterion, B(C6F5)3CH3- :
the Propagation Step. (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002
 

15. Hans Martin Senn and Tom Ziegler  Ab Initio Molecular Dynamics with a Continuum Solvation
Model  (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

16. Hans Martin Senn, Artur Michalak, and Tom Ziegler Ab Initio Molecular Dynamics along the
Intrinsic Reaction Path ? A New Perspective on Old Reactions  (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

17. Jochen Autschbach and Tom Ziegler  "Theoretical Studies of Heavy Atom Spin-Spin Coupling
Constants"  (Contributing Talk) 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

18. 5. Tom Ziegler  and Artur Michalak DFT Based Ab initio Molecular Dynamics as a Practical Tool for
Studies of Chemical Reactivity. Invited Talk, 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

19. Artur Michalak and Tom Ziegler: DFT and stochastic studies on the influence of the catalyst
structure and the reaction conditions on the polyolefin microstructure. (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002
 

20. Arthur Michalak and Tom Ziegler Theoretical studies on the polymerization and copolymerization
processes catalyzed by the late-transition-metal complexes (Contributing Talk) The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

21. Sven Tobisch, Tom Ziegler [Ni0 L]-CATALYZED CYCLODIMERIZATION OF 1,3-BUTADIENE, (Invited Talk) ICCC35, Heidelberg, Germany, July, 21-26,2002

22. Hans Martin Senn, Artur Michalak, and Tom Ziegler Ab Initio Molecular Dynamics along the
Intrinsic Reaction Path ? A New Perspective on Old Reactions  (Contributing Talk) The sixth World Concress of Theoretically Oriented Chemists, WATOC-6, is held in Lugano, Switzerland, August, 4-9, 2002.

23. Eva Zurek and Tom Ziegler A Density Functional Study of the Insertion Mechanism in MAO
(Methylaluminoxane)-Activated, Cp2ZrMe2-Catalyzed Olefin Polymerization.
(Contributing Talk) 224th ACS National Meeting  August 18-22, 2002 Boston, Massachusetts

24. 9. Seth and T. Ziegler  Density Functional Theory Study of the Polymerization of Ethylene on the
Classical TiCl4/MgCl2 Ziegler-Natta Catalyst. (Contributing Talk) 224th ACS National Meeting  August 18-22, 2002 Boston, Massachusetts
 

back


      CONFERENCES   2003
1. T. Ziegler " Density Functional Theory as a Practical Tool in Transition Metal Chemistry"
Annual Symposium on  computational chemistry. Concordia University. January 10 -11 2003. Invited talk

2. T. Ziegler A, Michalak , "DFT and stochastic studies on the influence of the catalyst
structure and the reaction conditions on the polyolefin microstructure". Symposium in honor of M. Brookhart.  225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003. Invited talk
 

3. Jochen Autschbach and Tom Ziegler "The computation of chiroptical properties by time-dependent
density functional theory". The secton for computers in chemistry.  225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003. Invited talk

4. Ziegler, T.;  Autschbach, J.; Jorge, F. E. ; " Density functional calculations on electronic circular dichroism spectra of chiral cobalt(III) complexes". The secton for computers in chemistry.  225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003. Invited talk
 

  5. Tom Ziegler and Eva. Zurek  "A theoretical study of the insertion barrier of MAO (methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species."  Faraday Discussion 124 "Quantum Inorganic Chemistry" University of York, UK 14-16 April 2003. Invited talk
 

6. Tom Ziegler and Michalak, A. " Co-polymerization of Ethylene with Polar Olefins by Late Transition Metals" Engineering Foundation Conference on Polymer Reaction Engineering, Quebec City, Canada,  May 18-23, 2003. Invited talk
 
 

7. Tom Ziegler and Michalak, A. "DFT and stochastic studies on the influence of the catalyst structure and the reaction conditions on the polyolefin"  microstructure.European Polymer Conference on Stereospecific Polymerization and Stereoregular Polymers 2003,  8-12 June 2003, Milano (Italy) . Invited talk
 

9. Tom Ziegler and Artur Michalak: "DFT and stochastic studies on the influence of the catalyst structure and the reaction conditions on the polyolefin"  microstructure.European Polymer Conference on Stereospecific Polymerization and Stereoregular Polymers 2003, ICQC Satellite Meeting on Catalysis, Mülheim, Germany July 17-18, 2003. Invited talk

10. T. Ziegler; Zhitao Xu and K.Vanka . " The importance of counter-ion effects in olefin polymerization by early transition metal complexs"  The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis
(ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003. Invited talk

11. T. Ziegle; Zhitao Xu and K. Vanka  " The importance of counter-ion effects in olefin polymerization by early transition metal complexs"  The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa,
Ontario, August 10 - 15, 2003. . Invited talk
 
 

12. T. Ziegler and J.Autschbach : " The Calculation of Magnetic Responce Properties by DFT" The 10th  International Conference on the Applications of Density Functional Theory in Chemistry and Physics  Brussels, at the Vrije Universiteit Brussel, from September 5 to September 12, 2003 . Invited talk

13. Seth, M.; Ziegler, T.;  Polymerization Properties of a Heterogeneous Ziegler-Natta Catalyst Modified by a Base: A Theoretical Study The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa,
Ontario, August 10 - 15, 2003. Contributing talk

14. Kumar Vanka, Zhitao Xu, and Tom Ziegler �A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3)-1�. 225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003

15. Xu, Z.; Vanka, K.; Ziegler, T.;  �Influence of the Counterion MeB(C6F5)3- and Solvent Effects on Ethylene Polymerization Catalyzed by [(CpSiMe2NR)TiMe]+: A Combined Density Functional Theory and Molecular Mechanism Study � 225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003.

16. Eva Zurek and Tom Ziegler �A theoretical study of the insertion barrier of MAO (methylaluminoxane)-activated, Cp2ZrMe2-catalyzed ethylene polymerization: further evidence for the structural assignment of active and dormant species� 225'th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003.

17.  Hristov, I. H.; Ziegler, T.;  �The Possible Role of SO3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study� The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis (ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003.

18. Hristov, I. H.; Ziegler, T.; �Density Functional Theory Study of the Direct Conversion of Methane to Acetic Acid by RhCl3 �� The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis (ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003.

19. Seth, M.; Ziegler, T.;  Polymerization Properties of a Heterogeneous Ziegler-Natta Catalyst Modified by a Base: A Theoretical Study. � The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis (ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003.

20. Tobisch, S.; Ziegler, T.;  �Catalytic Linear Oligomerization of Ethylene to Higher -Olefins: Insight into the Origin of the Selective Generation of 1-Hexene Promoted by a Cationic Cyclopentadienyl-Arene Titanium Active Catalyst� The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis (ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003.
 

21. Michalak, A.; Ziegler, T.; �Exploring the Scope of Possible Microstructures Accessible from Polymerization of Ethylene by Late Transition Metal Single-Site Catalysts. A Theoretical Study� The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa,  Ontario, August 10 - 15, 2003.

22. Szabo, M. J.; Berke, H.; Weiss, T.; Ziegler, T.; �Is the Polymerization of Linear -Olefins by Transition-Metal Carbene Complexes a Viable Process? A Theoretical Study Based on Density Functional Theory� The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa,  Ontario, August 10 - 15, 2003.

23. Autschbach, J.; Jorge, F. E.; Ziegler, T.; �Density Functional Calculations on Electronic Circular Dichroism Spectra of Chiral Transition Metal Complexes� The 10th  International Conference on the Applications of Density Functional Theory in Chemistry and Physics  Brussels, at the Vrije Universiteit Brussel, from September 5 to September 12, 2003.

24. J. Autschbach, J.; Igna, C. D.; Ziegler, T.; �Theoretical Investigation of the Apparently Irregular Behavior of Pt-Pt Nuclear Spin-Spin Coupling Constants� The 10th  International Conference on the Applications of Density Functional Theory in Chemistry and Physics  Brussels, at the Vrije Universiteit Brussel, from September 5 to September 12, 2003.

25. Evan Kelly, Michael Seth, Tom Ziegler  �The Calculation of Free Energy Profiles for Elementary Bimolecular Reactions by Ab Initio Molecular Dynamics: Sampling Methods and Thermostat Considerations� The 10th  International Conference on the Applications of Density Functional Theory in Chemistry and Physics  Brussels, at the Vrije Universiteit Brussel, from September 5 to September 12, 2003.

back

      CONFERENCES   2004
1. DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity, Ziegler,T., Theory and Applications of Computational Chemistry, Gyeongju, Korea, 15/2/04-20/2/04, NO, Refereed

  2.   DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity, Ziegler,T., The 87th Conference of The Canadian Society for Chemistry, London Ontario, 24/6/04-27/06/04, NO, Refereed

 3.    Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation, Ziegler,T., Michalak,A., Moscow Polyolefin Conference - MOSPOL 2004, Moscow, 24/6/04-27/6/04, NO, Refereed

 4.    First Principle Calculations of Spectroscopic Parameters Involving Magnetic perturbations, Ziegler,T., 2004 Inorganic Gordon Conference, Salve Regina University in Newport Rhode Island, 18/6/04-23/6/04, NO, Refereed

5.     Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation, Ziegler,T., Michalak,A., XXIst International Conference on Organometallic Chemistry, Vancouver, 25/6/04-30/6/04, NO, Refereed

6.     First Principle Calculations of Spectroscopic Parameters Involving Magnetic perturbations, Ziegler,T., Euroconference on Inorganic Chemistry, San Feliu de Guixols, 4/9/04-9/904, NO, Refereed

  7.   Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes, Iordan Hristov, Roger DeKock, Stefan Mecking and Tom Ziegler, XXIst International Conference on Organometallic Chemistry, Vancouver, 25/6/04-30/6/04, NO, Refereed

 8.    Artur Michalak, Roger DeKock and T. Ziegler , A Bond Order Scheme for Organometallic Chemistry, The 87th Conference of The Canadian Society for Chemistry, London Ontario, London Ontario , 29/5/04-1/6/04, NO, Refereed

 9.    The  Calculation of the A-term of Magnetic Circular Dichroism based on TD-DFT. 1. Formulation and Implementation, Mike Seth, Arup Banerjee, Jochen Autschbach, T.Ziegler, The 87th Conference of The Canadian Society for Chemistry, London Ontario, London,OOntario, 29/5/04-1/6/04, NO, Refereed

   10.   A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single Site Ethylene Polymerization Catalyzed by [(C6H5N=CH)C4H3N]2- RM+ { M = Ti, Zr} in the Presence of the Counterion, CH3B(C6F5)3- , Kumar Vanka, Zhitao Xu and Tom Ziegler  , XXIst International Conference on Organometallic Chemistry , Vancouver Canada, 25/07/04-30/07/04, NO, Refereed

  11.    Polyene Cyclization by a Double Intramolecular  Heck Reaction. A DFT Study. , David Balcells, Feliu Maseras, Brian A. Keay and Tom Ziegler, XXIst International Conference on Organometallic Chemistry, Vancouver, Canada , 25/7/04-30/7/04, YES

back
 
 

   CONFERENCES   2005
  1. Towards the Computational Design of Industrial Catalysts, Ziegler,Tom , 7th Congress of the World Association of Theoretically Oriented Chemists, Cape Town, 01/20/2005, NO, Refereed

   2.   Transition Metals under the Influence of a Magnetic Field, Ziegler,T., 88th annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, 05/29/2005, NO, Refereed

   3.  Towards the Computational Design of Olefin Polymerization Catalysts, Ziegler,T., 2nd Blue Sky Conference on Catalytic Olefin Polymerization, Sorrento (Italy), 06/29/2005, NO, Refereed

  4.   DFT Study on the Classical Ziegler-Natta Catalyst, Ziegler,T., JAIST/JLPO Workshop on Ziegler-Natta Catalysts, Sorrento (Italy), 07/01/2005, NO, Refereed

  5.   Time-dependent density functional theory  as a practical tool in the study of MCD and CD spectra of transition metal complexes. Implementations and applications , Seth,M.; Autschbach,J., 10th International Conference on Circular Dichroism (CD 2005), Sandestin,  Florida, 08/23/2005, NO, Refereed

  6.   The Development of DFT as a Practical Tool in Transition Metal Chemistry. A Tale of Two Cities, Ziegler,T., Symposium in Honor of E.J. Baerends, Amsterdam, The Netherlands, 11/05/2005, NO, Refereed

   7.  A Computational Approach to Industrial Catalysis, Ziegler,T., International Symposium on , Xiamen, China, 11/24/2005, NO, Refereed

  8   On the Calculation of Parameters in NMR,ESR,CD, and MCD Spectroscopy, Ziegler,T., PacificChem2005, Honolulo, Hawaii, USA, 12/16/2005, NO, Refereed

  9   Expanding the Scope of DFT Calculations: Techniques for Calculating the A and C terms of Magnetic Circular Dichroism and the Excitation Energies of Molecules with Degenerate Ground States, Seth,M;Ziegler,T., ACS National Meeting, San Diego, San Diego, 03/13/2005, NO, Refereed

  10   Tricks of the Trade: Calculating Excitation Energies from Spatially Degenerate Ground States with TD-DFT, Seth,M., Ziegler,T., 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, 05/30/2005, NO, Refereed

   11  A Theoretical Study of the Original  Shilov Reaction Involving Methane Activation by Platinum Tetrachloride (PtCl42-) in an Aqueous Acid Solution, Xu,H., Ziegler,T., PacificChem2005, Honolulu, Hawaii, 12/20/2005, NO, Refereed

    12  Mechanistic aspects of the non-alternating CO/C2H4 copolymerization, Haras,A.,Ziegler,T., 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, 05/30/2005, NO, Refereed

 13     Mechanistic aspects of the non-alternating CO/C2H4 copolymerization, Haras,A., Ziegler,T., PacificChem2005, HONOLULU, Hawaii, 12/19/2005, NO, Refereed

14     Spin-flip excitation energies with time-dependent density functional theory based on a non-collinear exchange-correlation potential, Wang,F., Ziegler,T., 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, 05/29/2005, NO, Refereed

  15   Combating the Problem of Catalyst Poisoning in Ethylene Copolymerization with Polar Monomers, Galea, N.M., Szabo, M.J. , Ziegler,T. , 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, 06/1/2005, NO, Refereed

 16    Combating the Problem of Catalyst Poisoning in Ethylene Copolymerization with Polar Monomers, Galea, N.M., Szabo, M.J. , Ziegler,T. , PacificChem2005, Honolulu, Hawaii, 12/18/2005, NO, Refereed

   17   Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation , Michalak,A., Ziegler,T., The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005), Geneva, Switzerland, 09/13/2005, NO, Refereed

back
 
 
 

   CONFERENCES   2006
 

1 Study on the Copolymerization of Ethylene with Polar Monomers Catalyzed by Transition Metal Complexes, A. Haras, G. D. W. Anderson, A. Michalak, B. Rieger, T. Ziegler, 7th deMon annual workshop, Kananaskis, Alberta, Canada,, 2006 April, . 7th deMon annual workshop, Kananaskis, Alberta, Canada, April 21-25, 2006 communicate: “DFT Study on the Complexes”, Refereed

    2 Copolymerization of polar and non-polar monomers by neutral asymmetric Pd(II) complexes: DFT study, A.Haras, G. D. W. Anderson, A. Michalak, B. Rieger, T. Ziegler, 6th Canadian Computational Chemistry Conference (CCC6) , Vancouver BC, 2006 August, . “” (, Refereed

    3 Overcoming Hydrocarbon-based Performance Degradation (Coking) and Sulfur Poisoning on Solid Oxide Fuel Cell Anode Surfaces using Periodic DFT, N. Galea, D. Knapp, E. Kadantsev, A.Haras, T. Ziegler, 6th Canadian Computational Chemistry Conference (CCC6), , University of British Columbia, Vancouver, BC, Canada, , 2006 July, . 6th Canadian Computational Chemistry Conference (CCC6), University of July 26-30, 2006 poster P1-22: “”, Refereed

   4   Calculation of MCD spectra of Low-Symmetry Species , M. Seth, T. Ziegler, , 89th Canadian Chemistry Conference and Exhibition, Halifax, NS, 2006 May, Contributed Talk, Refereed

   
5 Towards the Computational Design of Industrial Catalysts, Ziegler, Tom, Annual Meeting of the Swiss Chemical Society, Fribourg, Switzerland, 2006 March, Plenary Lecture.

   6   Approaching Chemistry from first principle. A density functional theory approach, Ziegler Tom, Annual Meeting of the Danish Chemical Society, Odense Denmark, Odense, Denmark, 2006 June, Plenary talk

    7 Co-polymerization of ethylene with polar momers, Ziegler,Tom, 11th International Conference on Theoretical Aspects of Catalysis, Teikyo University, German Campus in Schmöckwitz near Berlin, 2006 June, plenary lecture

    8  DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity, ziegler,Tom, 31st Reaction Mechanisms Conference, University of Maryland, Collage Park of Maryland, 2006 June, Plenary Lecture.

   9   TD-DFT for Molecules with Non-degenerate Ground States, ziegler Tom, 6th Canadian Computational Chemistry Conference (CCCC6) at UBC in Vancouver Canada , Vancouver Canada, 2006 August

    

back
 

    CONFERENCES   2007
 
Approaching Chemistry from first principle. A density functional theory approach, ziegler Tom, Inauguration presentation at the Royal Danish Society , Copenhagen, Denmark, 2007 February

     A Non-collinear TDDFT Approach to Open-Shell Molecules , ziegler Tom, Molecular Quantum Mechanics - Analytic Gradients and Beyond, An International Conference in Honor of Professor Peter Pulay, Budapest, Hungary, 2007 June


 A Non-collinear TDDFT Approach to Open-Shell Molecules, T.Zigler, Molecular Quantum Mechanics - Analytic Gradients and Beyond. A conference in honor of Peter Pulay, Budapest, Hungary, 2007 June, Refereed

     Towards Computational Design of Industrial Catalysts, T.Ziegler, Europa Cat VIII, Turku Finland, 2007 August, Refereed

     A Study of Natural and Magnetic Circular Dichroism of Metal Complexes Based on TDDFT, T.Ziegler,M.Seth and M.Krykunov, Conference on the Applications of Density Functional Theory, Amsterdam, 2007 August, Refereed

     Studying Reduction in SOFC Activity with Density Functional Theory: Effects of Hydrogen, N.Galea; T.Ziegler, 57th Canadian Chemical, Edmonton, Alberta,Canada, 2007 October, Refereed

     A MCD Study on Metallo-porphyrines, T.Ziegler,M.Seth and M.Krykunov, CD 2007,11th International Conference on Circular Dichroism2-6 September 2006, ,Groningen, The Netherlands, 2007 September, Refereed

    Magnetically Perturbed Time-Dependent Density Functional Theory, M.Seth and T.Ziegler, Twelfth International Conference on the Applications of Density, Amsterdam, the Netherlands, 2007 August, Refereed

   

    

     On the Origin of Circular Dichroism in Trigonal Dihedral d6 Complexes of Bidentate Ligands Containing only s-orbitals. A Qualitative Model Based on a Density Functional Theory Study of Lambda-[Co(en)3]3+, J.Fan and T.Ziegler, 11th International Conference on Circular Dichroism, Groningen, The Netherlands, 2007 September, Refereed

   

     back

    CONFERENCES   2008
Studying SOFC anode activity with DFT: Suggestions for coke reduction and the effects of, T.Ziegler, N.Galea, D.Knapp, E.Kadantsev, M.Shiskin, 35nd ACS, New Orleans, Louisiana, 2008 April, Refereed

     Modeling the Fischer-Tropsch Synthesis Catalyzed on a Fe(1,0,0) Surface, T.Ziegler,J.Lo, 35nd ACS National Meeting, New Orleans, Louisiana, 2008 April, Refereed

     The Application of magnerically perturbed time-dependent density functional theory to MCD of, T.Ziegler,M.Seth and M.Krykonov, 35th ACS National Meeting, New Orleans, Louisiana, 2008 April, Refereed

     Simulation of MCD spectra of Porphyrins by DFT, T.Ziegler,M.Seth, M.Krykunov, 91st Canadian Chemistry Conference and Exhibition (CSC 2008), Edmonton Alberta, 2008 May, Refereed

     A Theoretical Study of the Fischer Tropsch Reaction on a Fe(1,1,1) Surface, T.Ziegler, J.Lo, 91st Canadian Chemistry Conference and Exhibition (CSC 2008), Edmonton, Alberta,Canada, 2008 May, Refereed

     The Calculation of Magnetic Properties by DFT,, Tom Ziegler, Jochen Autschbach and Michael Seth, Mathematical and Computational Aspects of Molecular Electronic Structure Theory , Edmonton,Alberta,Canada, 2008 June, Refereed

     Approaching Catalysis from First Principle with DFT, T.Ziegler, Canadian Symposium on Catalysis, Kingston Ontario, 2008 June, Refereed

     Magnetically Perturbed Time-Dependent Density Functional Theory, T.Ziegler,M.Seth,M.Krykunov, Current trends in Theoretical Chemistry, Cracow,Poland, 2008 June, Refereed

     Magnetically perturbed Density Functional Theory, T.Ziegler, M.Seth and M.Krykunov, Concepts in Theoretical and Computational Chemistry, Valådallen, Sweden, 2008 August, Refereed

     The Calculation of magnetic Properties by DFT,, T.Ziegler,M.Seth,M.Krykunov, 6th Congress on Electronic Structure: Principles and Applications - ESPA 2008, Palma de Mallorca, 2008 September, Refereed

     The calculation of A,B, and C terms in MCD spectra by TD-DFT, T.Ziegler,M.Seth,M.Krykunov, Watoc Conference, Sydney Australian, 2008 September, Refereed

     Static and Time-Dependent Response Theory in DFT, T.Ziegler, Lise Meitner Symposium, Jerusalem, Israel, 2008 November, Refereed

     Profiling a good C-H activation Catalyst. A DFT Study, H.Zhu and T.Ziegler, 91st Canadian Chemistry Conference and Exhibition (CSC 2008), Edmonton,Alberta,Canada, 2008 May, Refereed

     Computational Studies of Magnetic Circular Dichroism, T.Ziegler,M.Seth and M.Krykunov, The Sixth Congress of the International Society for Theoretical Chemical Physics, Vancouver,Canada, 2008 July, Refereed

     Calculation of MCD spectra of Low-Symmetry Species , T.Ziegler, M.Seth,M.Krykunov, Symposium on "Molecular Theory for Real Systems", Okazaki, Japan, 2008 August, Refereed

 Iterative Solutions of Systems of Linear Equations for the Calculation, M.Seth,T.Ziegler, Odyssey of Mathematical and Computational Aspects of Molecular, Edmonton,Alberta,Canada, 2008 June, Refereed

  On the Origin of Circular Dichroism in Trigonal Dihedral Cobalt (III) Complexes of Unsaturated Bidentate Ligands, J.Fan and T.Ziegler, 91st Canadian Chemistry Conference and Exhibition (CSC 2008), Edmonton, Alberta, 2008 May, Refereed

     On the use of the exact exchange optimized effective potential method for, M.Krykunov and T.Ziegler, 6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, BC,Canada, 2008 July, Refereed

     A Combined Charge and Energy Decomposition Scheme for Bond Analysis (ETS-NOCV), M.Mitoraj,A.Michalak, and T.Ziegler, 6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, BC,Canada, 2008 July, Refereed

back


    CONFERENCES   2009
Approaching Catalysis from First Principle with DFT, T.Ziegler, International Symposium on Computational Catalysis, Munich, Germany, 2009 January, Refereed

     Introducing near degeneracy correlation in DFT by easing the constraints on the Kohn Sham determinant , T.Ziegler,M.Krykunov,M.Seth,,F.Wang, Hamilton Ontario, 2009 May, Refereed
 Fragments in Molecules, T.Ziegler,M.Mitoraj and A.Michalak, 92st Canadian Chemistry Conference and Exhibition (CSC 2009), Hamilton,Ontario,Canada, 2009 May, Refereed

     Introducing near degeneracy correlation in DFT by easing the constraints on the Kohn Sham determinant , T.Ziegler,M.Seth and M.Krykunov, 92st Canadian Chemistry Conference and Exhibition (CSC 2009), Hamilton,Ontario,Canada, 2009 May, Refereed

     Analyzing Complex Electronic Structure Calculations on Large Molecules in Simple Chemical Terms, T.Ziegler,M.MMitoraj and A.Michalak, Symposium on Computational Transition Metal Chemistry, Mount Saint Odile, France, 2009 June, Refereed

     New Variational Approaches to Excited and (Nearly) Degenerate States in Density Functional Theory, T.Ziegler,M.Krykunov,M.Seth,J.Autschbach,F.Wang, International Conference on Quantum Chemistry, Helsinki, Finland, 2009 June, Refereed

A Combined Charge and Energy Decomposition Scheme for Bond Analysis (ETS-NOCV), M.Mitoraj, A,Michalak and T.Ziegler, International Conference on Quantum Chemistry, Helsinki, Finland, 2009 June, Refereed

     Title: Density Functional Theory Study of the Active Site of the Active Site Sulfite Oxidase, E. Hernandez-Marin and T. Ziegler, 91st Canadian Chemistry Conference and Exhibition (CSC 2008), Edmonton, Alberta, 2008 May, Refereed

     Title: Theoretical Study of the molybdoenzyme Dimethyl Sulfoxide Reductase, E. Hernandez-Marin and T. Ziegler, th Canadian Computational Chemistry Conference , Halifax, Nova Scotia, 2009 June, Refereed

back


    CONFERENCES   2010
  T Ziegler   “Approaching chemistry from first principle with DFT”  93’th Canadian Chemistry Conference and Exhibition (CSC 2010), Toronto,Ontario, 2010 May, KeyNote Speaker  (CIC medel presentation).

 T. Ziegler “ “Formulation of a constricted variational density functional theory”.  The 9th International Conference on Relativistic Quantum Chemistry, Beijing 2010, September . Invited Speaker.

T. Ziegler “The description of charge transfer reaction with DFT”. Pacific Chem. 2010. Honolulo. Invited Speaker.

 T. Ziegler “Molecules in Molecules” Pacific Chem. 2010. Honolulo. Invited Speaker.

 T. The calculation of excited states by DFT Twenty-Six Symposium on Physical Chemistry, Waterloo, November 2010. Keynote Speaker.

T. Ziegler “Oxidation of the hydrogen fuel at the anode/electrolyte interface of solid oxide fuel cells” 2end Fuel Cell Colloquium , Ottawa, 2010 June. Keynote Speaker.

back


    CONFERENCES   2011.


T. Ziegler “Electrochemical reactions at the anode-electrolyte interface  of solid oxide fuel cells” Psi-k Research Conference, Magleås, Denmark, May 2011. Invited Speaker.

T. Ziegler “Formulation of an all order constricted variational method for excited states. 9th WATOC conference, July 2011 Santiago de Compostela, Spain, Invited Speaker.

back






Industrial Talks

1. Novacor ,Calgary, 1993,1994,1995,1996,1997,1998,1999,2000,2001,2002,2003
2. Mitsui Toatsu, Okahama, Japan, 1992,2001
2. Novarlis,Basel, Switzerland 1993
3. Haldor Tropsoe, Copenhagen, 1993, 1998, 1999
4. BASF,Ludwigshafen. Germany , 1993,2000,2001,2202,2003,2004,2005
5. Hoechst, Frankfurt, Germany, 1993
6. Union Carbide, West Virginia, 1995,1997
7. IBM Switzerland, 1996
8. Eastmann, Kingsport, TN, 1997,2000,2001,2002
9.  DSM, Kerkade,The Netherlands, 1998
10. Bayer Leverkussen 2001,2002,2003
11. SCM , The netherlands, 2002
12. General Electric 2004
13. Total 2005, 2008,2009
14. Proctor & Gamble  2006
15. Borialis, Porvo, Finland 2008
  back



Departemental Talks
 

<>1. University of Copenhagen, 1975,1978,1981,1985,1989,1995,2000,2010
2. Technical University of Denmark  1975,1978,1981,1985,1989,1995, 2007,2010
3. Free University of Amsterdam 1978, 1985, 1987, 1989, 1992, 1995,1998,2002,2008
4. University of Regina 1985,2000
5. Queens University, 1987,1997,2002
6. University of Alberta 1995,2000
7. University of Utah 1990
8. University of  Minnisotta 1990
9. Duke University, 1993
10.  University of Konstantz, 1993
11. University of Stuttgart, 1993
12. University of North Carolina, 1993
13. University of Pittsburg, 1995
14.  University of West Virginia, 1995
15 University of Zurich, 1996
16. University of Bern, 1996
17. University of Fribourg,1996
18. University of Geneva, 1996
19. University of Lussane, 1996
20.  University of British Columbia, 1996,2000
21. National Research Council, 1997,2010
22.  University of Montreal, 1999
23. McGill University 1999
24. University of California at Berkeley , 1999
25. Stanford 1999
26. University of Oregon, 1999
27. University of Toronto, 1999
28. University of Ottawa  2000
29. MIT  2000
30. Harvard  2000
31. University of Buffalo,NY,2000
32. University of Victoria, BC, 2000, 2008.
33. Simon Frazer University, 2000
34. University of Northern British Columbia, 2000
34. University of Manitoba, 2000
35 University of Windsor, 2000
36. University of Western Ontario, 2000
37. Odense University, Denmark, 2000, 2006
38. University of Kyoto 2001
39. University of Saskatoon 2001
40. University of New Brunswick 2001
41. Dalhousie University 2001
42. Riken Research Institut, Tokyo Japan. 2001
43. Michigan State University, 2002
44. University of Viscounsin, 2002
45. University of Chicago 2006
46. University of Indiana 2005
47. University of Auckland, NZ. 2006
48. University of Wellington,NZ. 2006
49. University of Ortoga, NZ. 2006.
50. University of ChristChurch,NZ. 2006
51. University of Dunedin, NZ. 2006
52. University of Oslo  1995, 2009 (Almloef-Groppe Award)
53 University of Tronheim 1995
54 University of Tromsoe 2009
55. Technicon Israel, 2008. Lise Meitner award
56 Weizmann Institute 2008 Israel
57 Hebrew University Israel 2008
58 Technical Uni
59. AArhus university 2007
60. Münster University  2007
61. Technical University of Münich 2009
62 Institute Catala d'Investigacio, Taragona Spain
<> 


    

   
   

    

    
 

  back
 
 

HOM E