Presentations 200
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 Conferences 1999
 Presentations 1999
 Conferences 2000
 Presentations 2000
 Conferences 2001
Presentations 2001
Conferences 2002
Presentations 2002
Conferences 2003
Presentations 2003
 Conferences 2004
 Presentations 2004
 Conferences 2005
 Presentations 2005
 Conferences 2006
 Presentations 2006
 Conferences 2007
  Presentations 2007
  Conferences 2008
  Presentations 2008
Conferences 2009
Presentations 2009

I.   217th ACS National Meeting March 21 - 25, 1999, Anaheim, California
 

II.   Workshop on Density Functional Methods, Hotel Laguna, Laguna Beach, CA March 26-28, 1999, Irvine, California
 
 
 

III.   82nd CSC Conference, Toronto, May 30-June2, 1999
 
 
 

IV.     8'th Nordic Coordination Chemistry conference in Uppsala June 18-20 1999
 

IV.a American Conference on TheoreticalChemistry  BOULDER COLORADO June 27 to July 2 1999
 
 

 V. Seventh international conference on the chemistry of the platinum group metals, Nottingham, UK, 25-30 July

 VI.   5'th World Congress of Theoretically Oriented Chemists, Imperial College, London, UK, 1-6 August 1999
 
 

    VII. 218th ACS Natl. Mtg. Aug. 22-26. 1999 . New Orleans
 
 
 

VIII.  8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics September 6th-10th 1999, Roma (Italy)

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Please note that the Roman numerals attached to each talk refer to the list of conferences for 1999 given above
 

Invited Talks

 

1. OLEFIN POLYMERIZATION CATALYSTS BEYOND GROUP-IV METALLOCENES Tom Ziegler*,Deng, Rochus Schmid and Peter Margl  (Invited  Talk)  I, III  AbstractHTML Poster Presentation

2.  Density Functional Theory As a Practical Tool in Transition Metal Chemistry. Modeling the Real Thing. Tom  Ziegler*, Peter.Margl, Tom.K.Woo, Rochus Schmid, Steve Wolff, and Cory Pye. Department of Chemistry University of Calgary, Calgary,Alberta,Canada T2N 1N4. (Invited Talk)  II, VI,VIII  Abstract

3.  Density Functional Theory as A Practical Tool in Coordination Chemistry . Tom Ziegler* (Invited Talk) IV AbstractHTML Poster Presentation

4.  Density Functional Theory as A Practical Tool in Studies of the Chemistry of Platinum Group Metals. Beating the heavy Metal Blues. Tom Ziegler* (Invited Talk)  V  Abstract

5.  A Density Functional Study on Ion-Pair Formation in Group 4 Metallocene and Related Olefin Polymerization
    Catalysts. Mary Chan, Kumar Vanka, Cory Pye and Tom Ziegler* (Invited Talk)
    III, VI,VII,VIII    AbstractLong Abstract     HTML Poster Presentation

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Contributing Oral presentations
 

1.  A Combined Static and Dynamic Density Functional Theory Approach to Elementary Reaction Steps in Homogeneous Catalysis. Peter.Margl,  Tom.K.Woo, Rochus Schmid and Tom.Ziegler* (Contributing Oral Presentation) III  AbstractHTML Poster Presentation

2.  A GIAO-DFT Approach to the Calculation of NMR Parameters Quantitative Results and Qualitative Interpretations: Tom Ziegler, Georg
Schreckenbach, Yosadara Ruiz-Morales, Stephen,K. Wolff , Yang Khandogin and Sergei Patchkovskii * (Contributing Oral Presentation) III Abstract

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Poster Presentations
Watch for the  icon in the poster slides, it will link you to the NEW REALAUDIO explanations of the slide!!!

1.   A DENSITY FUNCTIONAL STUDY ON POLYMERIZATION PROCESSES CATALYZED BY Pd(II) BASED COMPLEXES Artur Michalak and Tom Ziegler *(Poster) III, V,VI,VII,VIII  AbstractLong Abstract     HTML Poster Presentation

2.  An Implementation of the COSMO Solvation Model into the Amsterdam Density Functional Package (ADF) , Cory Pye* and Tom Ziegler*, Department  of Chemistry, University of Calgary, 2500 University Drive NW, Canada T2N 1N4 (poster presentation) III, VI,VII,VIII AbstractHTML poster presentation

3.  A Density Functional Study Of Catalytic Boration Processes Involving Ethylene By Rh(I) Complexes Christoph Widauer, Rochus Schmid, Hansjörg Grützmacher*, and Tom Ziegler*, (Poster Presentation) III, IV,V,VI,VII,VIII   AbstractHTML Poster Presentation

4.  RELATIVISTIC EFFECTS ON THE HEAVY METAL-LIGAND NMR SPIN-SPIN COUPLINGS: A DENSITY FUNCTIONAL STUDY Jana Khandogin and Tom Ziegler*(Poster Presentation) III, IV,V,VI,VII,VIII
AbstractLong Abstract     HTML Poster Presentation

5.   A DENSITY FUNCTIONAL STUDY ON THE ACTIVATION STEP IN OLEFIN POLYMERIZATION CATALYZED BY GROUP-4  METALLOCENES - Kumar Vanka, Mary Chan, Cory Pye and Tom Ziegler*(Poster Presentation) III, VI,VII,VIII     AbstractHTML Poster Presentation

6.   A Density Functional Study on Ion-Pair Formation in Group 4 Metallocene and Related Olefin Polymerization Catalysts. Mary Chan, Kumar Vanka, Cory Pye and Tom Ziegler* (Poster Presentation)
III, VI,VII,VIII    AbstractLong Abstract     HTML Poster Presentation

7.   A DENSITY FUNCTIONAL THEORY STUDY ON ETYLENE POLYMERIZATION CATALYZED BY METAL CENTERS WITH ONE TO THREE D-ELECTRONS. Rochus Schmid and Tom Ziegler*(Poster Presentation)   III, VI,VII,VIII AbstractHTML Poster Presentation

8.  PREDICTION OF EPR G-TENSORS OF TRANSITION METAL COMPLEXES WITH DENSITY FUNCTIONAL THEORY: FIRST APPLICATIONS TO SOME AXIAL D1 MEX₄ SYSTEMS. S. Patchkovskii and T. Ziegler*(Poster Presentation) III, VI,VII,VIII AbstractHTML poster presentation     power point presentation

9.   Calculation of the DFT-GIAO NMR Shifts With Inclusion of Relativistic Effects: Pauli and ZORA formalisms. Stephen K. Wolff and Tom  Ziegler*(Poster Presentation III, VI,VII,VIII    AbstractHTML Poster Presentation

10.   Density Functional Calculations of NMR Chemical Shifts with the Inclusion of Spin-Orbit Coupling in Tungsten and Lead Compounds. Antonio  Rodriguez-Fortea, Pere Alemany, and Tom Ziegler*(Poster Presentation) III, VI,VII,VIII AbstractHTML Poster Presentation

11.  PREDICTION OF ¹⁹⁵PT NMR CHEMICAL SHIFTS BY DENSITY FUNCTIONAL THEORY COMPUTATIONS. THE IMPORTANCE OFINCLUDING RELATIVITY. Thomas M. Gilbert and Tom Ziegler*(Poster Presentation) III, IV,V,VI,VII,VIII  AbstractHTML Poster Presentation

12.  A COMBINED DENSITY FUNCTIONAL THEORY AND MOLECULAR MECHANICS STUDY OF IRON- AND COBALT-BASED  CATALYSTS FOR THE POLYMERIZATION OF ETHYLENE Liqun Deng, Peter Margl, and Tom Ziegler*  III, VI,VII,VIII    AbstractHTML Poster Presentation

13.  A DENSITY FUNCTIONAL STUDY OF COPPER-CATALYZED CYCLOPROPANATION Torben Rasmussen* and Per-Ola Norrby, and TomZiegler*(Poster Presentation) III,IV,VI,VII,VIII Abstract

 14. Chemical supercomputing on the cheap: 94GFlops computer system at $3680 (cdn) /gigaflop  S. Patchkovskii*, R. Schmid, and T. Ziegler (Poster) III, VI,VIII
 AbstractHTML poster presentation     Power Point Presentation
 

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Conferences 2000

 1a  219th ACS National Meeting March 26-30, 2000 San Francisco, California
 
 

I.  The 16th Canadian Symposium on Catalysis (CSC), May 23 to 26 2000 Banff, Alberta, Canada
 

 Dead-Line for abstracts November 22
 Dead-Line for accomodation reservation and low fee registration April 1
 

II.  83th CSC Conference, May 28 to 31 2000, Calgary, Alberta, Canada

 Dead-Line for abstracts February 28
Dead-Line for low fee registration April 30
 

 IIa. Symposium on New Directions in Chemical Modeling
 
 

III.      The 10th International Congress of Quantum Chemistry 5th-10th June, 2000 Menton

 Dead-Lines for low fee registration January 1 and March 1
Dead-Line for abstract March 15
 
 
 
 
 
 

IV.     DFT-2000, Satellite Symposium of the 10th International Congress of Quantum Chemistry 11th-14th June, 2000 Menton, FRANCE

Abstract dead-line January  15
Registration dead-line for lowest fee March 1
Dead-Line for Accomodation February 1
 
 

V. Organometallic Catalysts and Olefin Polymerization, New Millennium International Conference, Oslo, Norway,June 18 - 22, 2000.
 

                                   April 1, 1999  1st circular
                        August 1, 1999  Deadline for preliminary registration
                                 November 1, 1999  2nd circular
                          January 10, 2000  Deadline for extended abstracts
                            March 15, 2000  Notification of acceptance
                        April 15, 2000  Deadline for registration on normal rate
                               June 18-22, 2000  Date of conference
 
 

  VI. 34th International Conference on Coordination Chemistry (ICCC34) , July 9-14 2000, Edinburg Scotland UK

Preliminary Title dead-line December 8
Abstract dead-line February 21
Registration dead-line for lowest fee March 1
 
 

 IV. International Conference on Foundations of Molecular Modeling and Simulations (FOMMS); keystone Resort, Colorado, July 23-28, 2000
 
 
 
 
 

V. 4th Canadian Computational Chemistry Conference  Lennoxville, Quebec on July 30th to August 3th, 2000.
 
 

30th Canadian High Polymer  Forum, to be held at the Chateau Cartier in
Aylmer (15 minutes from Ottawa).
The Forum will start on Sunday afternoon  August 13th and end on Wednesday,lunch time August 16 th, 2000.
 
 
 
 

  VI. 220th ACS National Meeting August 20-24, 2000  Washington, D.C.

Registration and abstract deadline April 1.

 VII. 12th International Symposium on Homogeneous
Catalysis, August 27-September 1, 2000, Sweden
 
 

VIII. Modelling Catalysis - Quantum Simulations in Industry Workshop at the Max-Planck-Institut für Kohlenforschun  25-27 September 2000, Mülheim an der Ruhr, Germany
 
 

  IX. Pacifichem 2000, December 14 - 19, 2000 Honolulu, Hawaii

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Presentations 2000
Please note that the Roman numerals attached to each talk refer to the list of conferences for 2000 given above
 

Invited Talks

1. Towards Computer Design of Single Site Polymerization Catalysts. Mary Chan, Liqun Deng Tim Firman,,Peter.Margl, Artur Michalak, Rochus Schmid,  Tom.K.Woo, Kumar Vanka, and Tom.Ziegler. (Invited Talk) (I,II) abstract

Contributing Talks
1. Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems  J. Autschbach and T. Ziegler (II)  Abstract ,

Poster Presentations
 Watch for the  icon in the poster slides, it will link you to explanations of the slide in AUDIO !!!

1. THEORETICAL STUDIES ON POLYMERIZATION AND CO-POLYMERIZATION PROCESSES CATALYZED BY LATE TRANSITION METAL COMPLEXES Artur Michalak  and Tom Ziegler (Poster Presentation)
(I,II)AbstractPresentation (Powerpoint),  Presentation (PDF)

2. Modeling of the active site in TiCl4/MgCl2 based Ziegler-Natta heterogeneous catalyst. L. Petitjean and T. Ziegler. (Poster Presentation)(I,II) abstractPresentation (Powerpoint),  Presentation (PDF)

3. A Density Functional Study of Neutral Salicylaldiminato Ni(II) Complexes as Olefin Polymerization Catalysts Mary S.W. Chan, Liqun Deng and Tom Ziegler (Poster Presentation) (I,II) abstractPresentation (Powerpoint),  Presentation (PDF)

4. 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. Thomas M. Gilbert and Tom Ziegler, (Poster Presentation)(I,II) abstractPresentation (Powerpoint),  Presentation (PDF)

5.  A Density Functional Study Of Catalytic Boration Processes Involving Ethylene By Rh(I) Complexes Christoph Widauer, Rochus Schmid, Hansjörg Grützmacher*, and Tom Ziegler*, (Poster Presentation) (I,II)   AbstractHTML Poster Presentation
 

 6.   A DENSITY FUNCTIONAL THEORY STUDY ON ETYLENE POLYMERIZATION CATALYZED BY METAL CENTERS WITH ONE TO THREE D-ELECTRONS. Rochus Schmid and Tom Ziegler*(Poster Presentation)(I.II)AbstractHTML Poster Presentation

7.  A COMBINED DENSITY FUNCTIONAL THEORY AND MOLECULAR MECHANICS STUDY OF IRON- AND COBALT-BASED  CATALYSTS FOR THE POLYMERIZATION OF ETHYLENE Liqun Deng, Peter Margl, and Tom Ziegler*  (I,II)    AbstractHTML Poster Presentation

8.  A DENSITY FUNCTIONAL STUDY OF COPPER-CATALYZED CYCLOPROPANATION Torben Rasmussen* and Per-Ola Norrby, and TomZiegler (Poster Presentation)  (I)  Abstract

9. Modeling MAO Methylaluminoxane Eva Zurek, Tom Woo and Tom Ziegler.
 (Poster Presentation)  (I,II)   abstractPresentation (Powerpoint),  Presentation (PDF)

10. A Static and Dynamic Density Functional Theory Study of Methanol  Carbonylation  Minserk Cheong, Rochus Schmid and Tom Ziegler (Poster Presentation) (I,II) abstractPresentation (Powerpoint),  Presentation (PDF)

11. 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.  Tim Firman and Tom Ziegler (Poster Presentation) (I,II)abstractPresentation (Powerpoint), Presentation (PDF)

12. 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.  Tim Firman and Tom Ziegler (Poster Presentation) (I,II)abstractPresentation (Powerpoint),  Presentation (PDF)

13. More Realistic Molecular Modeling of Catalytic Processes with the
Combined QM/MM and ab initio Molecular Dynamics Methods Tom K. Woo, Tom Zielger (Poster Presentation) (I,II) abstractPresentation (Powerpoint), Presentation (PDF)

14. A Density Functional Study of the Effect of Counterions and Solvents
on the Activation of the Olefin Polymerisation Catalyst (1,2Me₂Cp)₂ZrMe⁺
Kumar Vanka, Mary Chan,Cory Pye and Tom Ziegler  (Poster Presentation) (I,II) abstract
Full presentation part 1 (HTML with sound)   Full presentation part-II  (HTML with sound)
           Presentation (Powerpoint),  Presentation (PDF)

15.  Density Functional Calculations of NMR Spin-Spin Coupling Constants for Heavy Atom Systems  J. Autschbach and T. Ziegler AbstractPresentation (Powerpoint),  Presentation (PDF)

16. 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.  PowerPoint Presentation

17.  Sergei Patchkovskii and Tom Ziegler  "Extracting quantitative structural information from EPR g-tensors with density functional theory: applications to nitroiron(II) porphyrins" (Poster Presentation) PowerPoint Presentation

18. Sergei Patchkovskii and Tom Ziegler " Calculation of EPR g tensors for spatially non-degenerate high-spin radicals with  density functional theory . PowerPoint Presentation

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2001
 

1. Netherlands' Catalysis and  Chemistry Conference NCCC II March 5-7 2001
 
 
 
 

 2. 221st ACS National Meeting April 1-5, 2001 San Diego, CA

3. Polymer '01  The New Polymers: Design, Development & Applications  9-11 April 2001: Bath, UK
 

4. Relativistic Effects in Heavy-Element Chemistry and Physics
- EuroConference on Electron Correlations in a Relativistic Framework: Advanced Methods for Calculations on Heavy and Superheavy Elements -
21 - 26 April 2001, Kerkade, the Netherlands

5. 84th CSC Conference and Exhibition, Montreal , May 26-20, 2001
 

6. The 2001 International Conference on Computational Science
ICCS 2001 May 28 -- 30, 2001  Hilton San Francisco and Towers, San Francisco, USA
 
 

7. 17th North American Catalysis Society Meeting Toronto, Ontario, Canada June 3, 2001 to Friday, June 8, 2001

8. 2001 NORTHWEST REGIONAL MEETING  OF THE  AMERICAN CHEMICAL SOCIETY  JUNE 14-17, 2001 Hosted by Seattle University, Seattle, Washington
 
 

8. FINNISH SYMPOSIUM ON QUANTUM CHEMISTRY , An International Conference, KUUSAMON TROPIIKKI, Kuusamo (near the Arctic Circle), Finland , Monday June 11 - Sunday June 17, 2001

8a15TH ANNUAL INTERNATIONAL SYMPOSIUM ON HIGH PERFORMANCE COMPUTING SYSTEMS AND APPLICATIONS , WINDSOR, ONTARIO, CANADA, JUNE 18-20, 2001
 

9. 10th International Symposium on Relations between Homogeneous and Heterogeneous Catalysis (SHHC10) Lyon from 2nd to 6th July 2001.

10. Molecular  Quantum Mechanics. The Right Answer for the Right Reason. July 21-26 2001 Univ. of Washington
Seattle, Washington, USA

10. 14th Canadian Symposium on Theoretical Chemistry  (CSTC-2001)
  Ottawa,  Carleton University, August 5-9, 2001
 

11  222nd ACS National Meeting August 26-30, 2001  Chicago, Illinois

12. 9th International Conference on the Application of Density Functional theory in Chemistry and Physics,  September 10-14, 2001 , San Lorenzo de El Escorial, Madrid, Spain
 

13. 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

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Invited Talks
1. Probing Single-site Olefin Polymerization Catalysts by Computational Methods. Understanding Old Catalysts and Designing New.  T. Ziegler*, P.Margl, A. Michalak, T.K. Woo, K.Vanka, T.Firman, M.Chan, L.Deng and E.Zurek   (Invited Talk) (Conf. 1,3,7)

2. Modeling the Real Thing.  Density Functional Theory As a Practical Tool in Transition metal Chemistry. T. Ziegler*, P.Margl, A. Michalak, T.K. Woo, S. Patchkovskii, J.Autschbach, K.Vanka, T.Firman and E.Zurek   (Invited Talk) (Conf. 5) abstract,

3. First Principle DFT Calculations of Parameters in Magnetic Resonance Spectroscopy: Applications to Compounds Containing Heavy Elements Tom Ziegler, Stephen K. Wolff, Sergei Patchkovskii, Jochen Autschbach and Yana Kahndogin  (Invited Talk) (Conf. 10,13)

4. Towards the Identification of Dormant and Active Species in MAO( methylaluminoxane) Activated Olefin Polymerization .  E.Zurek  and T.Ziegler* (Invited Talk) (Conf. 8) Abstarct Poster(PowerPoint

5. Artur Michalak  and Tom Ziegler " Molecular Dynamics Along the Intrinsic Reaction Coordinate" (Invited Talk)) (Conf. 8) PowerPoint Presentation

Contributing Talks
1. A Static and Dynamic Density Functional Theory Study of Methanol  Carbonylation  Minserk Cheong, Rochus Schmid and Tom Ziegler* (Contributing Talk ) (Conf. 7) abstractPresentation (Powerpoint),  Presentation (PDF)

2. Curing Difficult Cases in Magnetic Properties Prediction With SIC-DFT. S.Patchkovskii*, J.Autschbach and T.Ziegler. (Contributing Talk ) (Conf. 5) abstract
 abstract

Poster Presentations
 Watch for the  icon in the poster slides, it will link you to explanations of the slide in AUDIO !!!
1. Towards the Identification of Dormant and Active Species in MAO( methylaluminoxane) Activated Olefin Polymerization .  E.Zurek  and T.Ziegler* (Poster Presentation ) (Conf. 5,7) Abstarct Poster(PowerPoint

2.  A Density Functional Study of the Competing Processes Occuring in Solution During Ethylene Polymerization by the Catalyst (1,2Me₂Cp)₂ZrMe. Kumar Vanka and Tom Ziegler*. (Poster Presentation ) (Conf. 5)  Abstract
Poster Presentation (PowerPoint)

3.  Molecular Modeling of the Counterion B(C₆F₅)₃CH₃^-, with QM/MM Method and Application to Studying Olefin Polymerization with Single Site Catalysts. K.Vanka and T.Ziegler*. (Poster Presentation ) (Conf. 5)  abstract
Poster Presentation (PowerPoint)

4. A DFT Study of the methane to Methyl Bisulfate Conversion by the Catalytica Process.  I.H.Hristov, T.M. Gilbert and T.Ziegler* . (Poster Presentation ) (Conf. 5,7)  abstract

5. The Challenge of the Copolymerization of Olefin with Nitrogen-Containing Polar Monomers. D.Deubel and T.Ziegler*. (Poster Presentation ) (Conf. 5)   abstract, Presentation (ppt)
6. 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. T.K.Firman and T.Ziegler*.  (Poster Presentation ) (Conf. 5) abstract
Poster Presentation (PowerPoint)

7. DFT Studies on the CO-monomer Binding in the Copolymerization of alpha-olefns with Polar Monomers Catalyzed by Late Transition Metal Complexes. A.Michalak and T.Ziegler*.  (Poster Presentation ) (Conf. 5,7)  abstract,Poster (PDF)

8.A DFT-QM/MM Examination of Possible Active Sites in TiCl4/MgCl2 Based heterogeneous Ziegler-Natta Catalysts.  M.Seth and T.Ziegler*  (Poster Presentation ) (Conf. 5) abstract

9. A Combined Quantum and Statistical mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH₃)_n in Methylaluminoxane (MAO) Solution. E.Zurek and T. Ziegler* (Poster Presentation ) (Conf. 5,7) abstract Poster(PowerPoint)

10. Solvent Effects in heavy Atom NMR: Theoretical Studies of Spin-spin Coupling Constants. J.Autschbach, and T.Ziegler*.  (Poster Presentation ) (Conf. 5,8)  abstract
Poster (PowerPoint)

11. Improving the Description of the Potential Energy Surface with Self-Interaction Free Density Functional Theory. S.Patchkovskii* and T.Ziegler.  (Poster Presentation ) (Conf. 5) abstract
Poster Presentation (PowerPoint)

12. 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. A.Michalak and T.Ziegler* (Poster Presentation ) (Conf. 5,7)  abstract
Poster (PowerPoint)

13. Density Functional Implementation of the Computation of Chiroptical Molecular Properties. With Applications to the Computation of CD Spectra. Jochen Autschbach & Tom Ziegler, (Poster Presentation ) (Conf. 5)
Poster (PowerPoint)

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2002
 I. Dalton Discussion 4. Inorganic Reaction Mechanisms: Insights into Chemical Challenges Kloster Banz (near Bamberg), Germany 10-13 January 2002

II. SFB Symposium January 14-15 2002, Erlangen, Germany

 III. 223rd ACS National Meeting April 7-11, 2002 Orlando, Florida

IV. THE 2nd INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE  Amsterdam, The Netherlands, 21st - 24th of April 2002

V. The 17th Canadian Symposium on Catalysis, June 1-5. Vancouver, UBC 2002

 VI. 85th CSC Conference and Exhibition, June 1-5, Vancouver, UBC, 2002

VII Conference on Catalytic Olefin Polymerization Sorrento (Italy) on June 17-20 2002

VII International Conference on Theoretical Aspects of Catalysis  Zakopane, Poland, June 25-30,2002

Roermond Conference 2002, June 30 - July 5, 2002, Rolduc Conference Center, The Netherlands

XX'th International Conference on Organometallic Chemistry,Corfu,Greece, July 7 - 12,2002

 American Conference on Theoretical Chemistry July 13 - 18, 2002 , Seven Springs, PA, USA

First International Symposium on Bioorganometallic Chemistry, July 18-20, Paris

ICCC35, Heidelberg, Germany, July, 21-26,2002,

QBIC-2 2nd International Conference on Quantum Bioinorganic Chemistry July 27-29, 2002 - renås castle , Sweden

Conference on Biological Inorganic Chemistry, EUROBIC-6,  Lund, Sweden, and Copenhagen, Denmark, July 30 to August 3, 2002.
 
 

The sixth World Concress of Theoretically Oriented Chemists, WATOC-6, is held in Lugano, Switzerland,
August, 4-9, 2002.
 

224th ACS National Meeting  August 18-22, 2002 Boston, Massachusetts

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Presentations 2002

Invited Talks

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. Presentation (PowerPoint)

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

3. Tom Ziegler " Density Functional Theory as a Practical Tool in Inorganic Chemistry"
(Invited Talk in Department of Chemical Engineering, University of Wisconsin-Madison,
Tuesday February 19). Presentation (PowerPoint)

4. Tom Ziegler " Density Functional Theory as a Practical Tool in Inorganic Chemistry"
(Invited Talk in Department of Chemistry, Michigan State University,
Wednesday February 20). Presentation (PowerPoint)

5. Tom Ziegler  and Artur Michalak DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity. Invited Talk (Conf. VI)
abstract

6. 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) (Conf. III+VI) abstract Presentation (Powerpoint)

7. Arthur Michalak and Tom Ziegler Theoretical studies on the polymerization and copolymerization processes catalyzed by the late-transition-metal complexes (Invited paper) (Conf. III+VI+VIII) abstract,  extended abstract  Presentation (PowerPoint)

8. Arthur Michalak and Tom Ziegler First-principle Molecular Dynamic studies on the reaction pathways at T = 0 K and at finite-temperatures .abstract Presentatihttp://www.cobalt.chem.ucalgary.ca/group/CONFERENCES/Orl3.ppton (PowerPoint)

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

Contributing Talks

1. Tom Gilbert, Iordan Hristov and Tom Ziegler A Density Functional Theory Study of the Activation and Functionalization of Methane in the Catalytica Process. abstract

2.  Iordan Hristov and Tom Ziegler A Density Functional Theory Study of the Direct Conversion of Methane to Acetic acid by RhCl3. abstract

3. Jochen Autschbach and Tom Ziegler The computation of chiroptical properties by time-dependent density functional theory. (Contributing Talk Conf. V) abstract Presentation(Pdf)

4.M. Seth and T. Ziegler  Density Functional Theory Study of the Polymerization of Ethylene on the Classical TiCl4/MgCl2 Ziegler-Natta Catalyst. abstract Presentation (PowerPoint)
 

5. Jason Cooper and Tom Ziegler  A Density Functional Study of SN2 Substitution at Square-planar Pt(II) Complexes. Abstract

6.  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. abstract

7. Eva Zurek and Tom Ziegler A Density Functional Study of the Insertion Mechanism in MAO (Methylaluminoxane)-Activated, Cp2ZrMe2-Catalyzed Olefin Polymerization. abstract Presentation-I(ppt)
Presentation-II (ppt) Presentation-III (ppt)

8. 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. abstract

9. 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. Abstract

10. 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 Initiation Step. Abstract

11. Hans Martin Senn and Tom Ziegler  Ab Initio Molecular Dynamics with a Continuum Solvation Model  Abstract Presentation (ppt)

12. Hans Martin Senn, Artur Michalak, and Tom Ziegler Ab Initio Molecular Dynamics along the Intrinsic Reaction Path ?A New Perspective on Old Reactions  Abstract Presentation(Pdf)

13. Jochen Autschbach and Tom Ziegler  "Theoretical Studies of Heavy Atom Spin-Spin Coupling Constants" (Contributing Talk Conf. V)abstract Presentation (Pdf)

Poster Presentations

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2003
 

Annual Symposium on  computational chemistry. Concordia University. January 2003
 
 

225 th National ACS Meeting, in New Orleans, LA, from the 23rd to the  27th of March of 2003
 
 
 

 Dalton Discussion 5 "Ligand Design for Functional Complexes" Noordwijkerhout, The netherlands 10-12 April 2003

 Faraday Discussion 124 "Quantum Inorganic Chemistry" University of York, UK 14-16 April 2003

Engineering Foundation Conference on Polymer Reaction Engineering, Quebec City, Canada, May 18-23, 2003
 

European Polymer Conference on Stereospecific Polymerization and Stereoregular Polymers 2003, 8-12 June 2003, Milano (Italy)

 The 3rd conference of the Indo-Pacific Catalysis Association, Taipei, Taiwan, 15-17 June, 2003

The Second Harry Wiener International Memorial Conference on the Periodic Table, Kananaskis Guest Ranch, Banff,Alberta,Canada June 14-20 July, 2003

 ICQC Satellite Meeting on Catalysis, Mülheim, Germany July 17-18, 2003
 
 

The International Symposium on Relations between Homogeneous and  Heterogeneous Catalysis (ISHHC). Northwestern University, Evanston, Illinois. Sunday, July 20, 2003 to Friday, July 25, 2003
 
 

 XIth International Congress of Quantum Chemistry ,University of Bonn, Germany, July 20-26,2003
 
 
 

"RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY" (satellite meeting to the ICQC 2003 in Bonn)
Berlin (Germany), July 28-30, 2003
 

The 39th IUPAC Congress and 86th Conference of The Canadian Society for Chemistry, Ottawa, Ontario, August 10
- 15, 2003.
 
 

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

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Presentations 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
 

2. A, Michalak and T. Ziegler, "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
 

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

4. Autschbach, J.; Jorge, F. E. ; Ziegler, T. " 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
 

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

6. Eva. Zurek and T. 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 Discussion 124 "Quantum Inorganic Chemistry" University of York, UK 14-16 April 2003
 

7. Michalak, A; Ziegler,T. " 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
 

8. Artur Michalak and Tom Ziegler: "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)
 
 

 9. ICQC Satellite Meeting on Catalysis, Mülheim, Germany July 17-18, 2003
 
 

10. K.Vanka; Zhitao Xu and T. Ziegler. " 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
 
 

11. K.Vanka; Zhitao Xu and T. Ziegler. " 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.
 
 

12. J.Autschbach and T. Ziegler: " 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
 [SEC 3.2.6 Conference Papers]

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2004  Conferences 

 Theory and Applications of Computational Chemistry, February 15-20, 2004, Gyeongju, Korea

 18th Canadian Symposium on Catalysis, Montreal,Canada, May16-19, 2004
 
 

The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004
 
 

Moscow Polyolefin Conference - MOSPOL 2004, June 22-25, 2004

14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich Germany. July 6-9,2004
 
 

  CSTC 2004 15th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY Hôtel Le Chantecler Sainte-Adèle, Québec, Canada July 10-14, 2004

13th INTERNATIONAL CONGRESS ON CATALYSIS,Paris, France, 11-16 July, 2004
 

 2004 Inorganic Gordon Conference, on July 18-23, 2004 at Salve Regina University in Newport Rhode Island.
 
 

XXIst International Conference on�Organometallic Chemistry Vancouver, Canada July 25-30, 2004
 

Molecular Quantum Mechanics. An International Conference in Honor of Nicholas C. Handy, July 24- 29, 2004, Cambridge, England

 Euroconference on Inorganic Chemistry, San Feliu de Guixols, Spain, 4-9 September

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Talks

1. Tom Ziegler "DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity" Theory and Applications of Computational Chemistry, February 15-20, 2004, Gyeongju, Korea. Invited Paper.
 abstract (pdf)

2.  . Tom Ziegler "DFT Based Ab initio Molecular Dynamics as a Practical Tool for Studies of Chemical Reactivity � The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004. Invited Paper.  abstract (pdf)

3. Tom Ziegler and Artur Michalak  "Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation " Moscow Polyolefin Conference - MOSPOL 2004, June 24-27, 2004 . Invited Talk.  abstract (pdf)

4. Tom Ziegler and Artur Michalak  "Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation "   !4th International Symposium on Homogeneous Catalysis (ISHC-14) Munich Germany. July 6-9. Contributing Talk. abstract (pdf)

5. Tom Ziegler and Artur Michalak  "Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation "  13th INTERNATIONAL CONGRESS ON CATALYSIS,Paris, France, 11-16 July, 2004. Contributing Talk. abstract (pdf)

6. Tom Ziegler. �First Principle Calculations of Spectroscopic Parameters Involving Magnetic perturbations�  2004 Inorganic Gordon Conference, on July 18-23, 2004 at Salve Regina University in Newport Rhode Island. Invited Talk
 

7. Tom Ziegler and Artur Michalak  "Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.  Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation "  XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004 . Contributing Talk. abstract (pdf)
 

 8. �First Principle Calculations of Spectroscopic Parameters Involving Magnetic perturbations� Euroconference on Inorganic Chemistry, San Feliu de Guixols, Spain, 4-9 September. Invited Talk

9. Sheng-Yong Yang; Paul Fleurat ; Iordan Hristov; and Tom Ziegler. � Optimizing the Structure of Reactants, Products and Transition States on the Free Energy Surface. �From Gas-Phase to Condensed-phase System Minneapolis Minesota October 7-9, 2004. abstract (pdf)
 

Posters
1. Sheng-Yong Yang; Paul Fleurat ; Iordan Hristov; and Tom Ziegler. � Optimizing the Structure of Reactants, Products and Transition States on the Free Energy Surface. �The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004. abstract (pdf)
 

2. Sheng-Yong Yang; Paul Fleurat ; Iordan Hristov; and Tom Ziegler. �Tracing the Minimum Free Energy Path �CSTC 2004  15th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY  Hôtel Le Chantecler Sainte-Adèle, Québec, Canada July 10-14, 2004.
 abstract (pdf)
 

3. Iordan Hristov, Roger DeKock, Stefan Mecking and Tom Ziegler � Possible Side Reactions Due to Water in Emulsion
Polymerization by Late Transition Metal Complexes� 14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich Germany. July 6-9.  abstract (pdf)
 

3a. Sheng-Yong Yang; Paul Fleurat ; Iordan Hristov; and Tom Ziegler. � The free energy profiles of two elementary bimolecular reactions as a function of temperature". The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004.  abstract (pdf)

3b. Sheng-Yong Yang; Paul Fleurat ; Iordan Hristov; and Tom Ziegler. � The free energy profiles of two elementary bimolecular reactions as a function of temperature". CSTC 2004  15th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY  Hôtel Le Chantecler Sainte-Adèle, Québec, Canada July 10-14, 2004. abstract (pdf)

4. Iordan Hristov, Roger DeKock, Stefan Mecking and Tom Ziegler � Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes� The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004 abstract (pdf)

5. Iordan Hristov, Roger DeKock, Stefan Mecking and Tom Ziegler � Possible Side Reactions Due to Water in Emulsion Polymerization by Late Transition Metal Complexes�  XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004 abstract (pdf)

6. 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 Zirconium and Hafnium Active Catalyst�  14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich
Germany. July 6-9.  abstract (pdf)

7. 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 Zirconium and Hafnium Active Catalyst� 13th INTERNATIONAL CONGRESS ON CATALYSIS,Paris, France, 11-16 July, 2004.  abstract (pdf)
 

8. 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 Zirconium and Hafnium Active Catalyst� The 87th Conference of The Canadian Society for Chemistry, London Ontario May
29 -June 1, 2004.  abstract (pdf)

9. 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 Zirconium and Hafnium Active Catalyst� Moscow Polyolefin Conference - MOSPOL 2004, June 24-27, 2004.  abstract (pdf)

10. 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 Zirconium and Hafnium Active Catalyst� XXIst International Conference on  Organometallic Chemistry Vancouver, Canada July 25-30, 2004. abstract (pdf)

11. 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 May
29 -June 1, 2004.  abstract (pdf)

12. Artur Michalak, Roger DeKock and T. Ziegler � A Bond Order Scheme for Organometallic Chemistry� XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004. abstract (pdf)

13. Miklos J. Szabo,  Richard F. Jordan, Artur Michalak, Warren E. Piers, Thomas Weiss, Sheng-Yong Yang and Tom Ziegler �Polar Copolymerization by Pd-Diimine Based Catalyst. Influence of Catalyst Charge and Polar Substituent on Catalyst Poisoning and Polymerization Activity. A Density Functional Theory Study� XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004. abstract (pdf)

14. Miklos J. Szabo,  Richard F. Jordan, Artur Michalak, Warren E. Piers, Thomas Weiss, Sheng-Yong Yang and Tom Ziegler �Polar Copolymerization by Pd-Diimine Based Catalyst. Influence of Catalyst Charge and Polar Substituent on Catalyst Poisoning and Polymerization Activity. A Density Functional Theory Study� The 87th Conference of The Canadian Society for Chemistry, London Ontario May
29 -June 1, 2004. abstract (pdf)

15. David Balcells, Feliu Maseras, Brian A. Keay and Tom Ziegler �Polyene Cyclization by a Double Intramolecular  Heck Reaction. A DFT Study. �XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004

16. 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 87th Conference of The Canadian Society for Chemistry, London Ontario May
29 -June 1, 2004.  abstract (pdf)

17. Mike Seth, Arup Banerjee, Jochen Autschbach, T.Ziegler  � The  Calculation of the A-term of Magnetic Circular Dichroism based on TD-DFT. 1. Formulation and Implementation� The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004. abstract (pdf)

18. Mike Seth, Arup Banerjee, Jochen Autschbach, T.Ziegler  � The  Calculation of the A-term of Magnetic Circular Dichroism based on TD-DFT.� 1. Formulation and Implementation�CSTC 2004  15th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY  Hôtel Le Chantecler Sainte-Adèle, Québec, Canada July 10-14, 2004. abstract (pdf)

19. Mike Seth and Tom Ziegler � Factors for importance for Co-polymerization of Ethylene with Other a-Olefins Catalyzed by the Classical Ziegler-Natta System� Moscow Polyolefin Conference - MOSPOL 2004, June 24-27, 2004.
 abstract (pdf)

20. Mike Seth and Tom Ziegler � Factors for importance for Co-polymerization of Ethylene with Other a-Olefins Catalyzed by the Classical Ziegler-Natta System�  The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004. abstract (pdf)

21. Mike Seth and Tom Ziegler � Factors for importance for Co-polymerization of Ethylene with Other a-Olefins Catalyzed by the Classical Ziegler-Natta System� �XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004.   abstract (pdf)

22. Kumar Vanka, Zhitao Xu and Tom Ziegler  �A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Chain Termination in Ethylene Polymerization Catalyzed by [(C6H5N=CH)C4H3N]2- RM+ { M = Ti, Zr} in the Presence of the Counterion, CH3B(C6F5)3-  �XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004.  abstract (pdf)
 
 

23. Kumar Vanka, Zhitao Xu and Tom Ziegler  �A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Chain Termination in Ethylene Polymerization Catalyzed by [(C6H5N=CH)C4H3N]2- RM+ { M = Ti, Zr} in the Presence of the Counterion, CH3B(C6F5)3-  �Moscow Polyolefin Conference - MOSPOL 2004, June 24-27, 2004. abstract (pdf)

24. 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 [(C6H5N=CH)C4H3N]2- RM+ { M = Ti, Zr} in the Presence of the Counterion, CH3B(C6F5)3-  �The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004.  abstract (pdf)

25. 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 [(C6H5N=CH)C4H3N]2- RM+ { M = Ti, Zr} in the Presence of the Counterion, CH3B(C6F5)3-  ��  14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich, Germany. July 6-9. abstract (pdf)

26. . Gegorz Mazur and Tom Ziegler. �Energy Gradients for Excited States within the TD-DFT  Formalism. �
-  �The 87th Conference of The Canadian Society for Chemistry, London Ontario May 29 -June 1, 2004.  abstract (pdf)

27. Gegorz Mazur and Tom Ziegler. �Energy Gradients for Excited States within the TD-DFT  Formalism. �
CSTC 2004  15th CANADIAN SYMPOSIUM ON THEORETICAL CHEMISTRY  Hôtel Le Chantecler Sainte-Adèle, Québec, Canada July 10-14, 2004. abstract (pdf)

28. Tebikie Wondimagegn, Kumar Vanka, Zhitao Xu and Tom Ziegler  � Hydride  Transfer from [MeB(C6F5)3]- to Metyl  of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysts: A Combined Quantum and Molecular Mechanics Investigation�14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich Germany. July 6-9. abstract  (pdf)

29. Tebikie Wondimagegn, Kumar Vanka, Zhitao Xu and Tom Ziegler � Aryl  Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysts: A Combined Quantum and Molecular Mechanics Investigation� XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004.  abstract  (pdf)
 
 

30. Tebikie Wondimagegn, Kumar Vanka, Zhitao Xu and Tom Ziegler  � Hydride  Transfer from [MeB(C6F5)3]- to Metyl  of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysts: A Combined Quantum and Molecular Mechanics Investigation�14th International Symposium on Homogeneous Catalysis (ISHC-14) Munich Germany. July 6-9.  abstract (pdf)
 

31.  Tebikie Wondimagegn, Kumar Vanka, Zhitao Xu and Tom Ziegler � Aryl  Transfer from [MeB(C6F5)3]- to the Metal Center of L2MMe+ (M = Ti, Zr) as a Deactivation Pathway in Olefin Polymerization Catalysts: A Combined Quantum and Molecular Mechanics Investigation� XXIst International Conference on Organometallic Chemistry Vancouver, Canada July 25-30, 2004.  abstract (pdf)
 
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2005 Conferences
 
 
 

 7th Congress of the World Association of Theoretically Oriented Chemists, January 16-21 , Cape Toown , South Africa

ACS National Meeting, San Diego, March 13-17, 2005

 88th annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005
 

2nd Blue Sky Conference on Catalytic Olefin Polymerization Sorrento (Italy), 26-29 June 2005

 12th edition of the International Symposium on Relations between Homogeneous and Heterogeneous Catalysis which will be held in Florence (Italy) from 18th to 22nd July 2005

 10th International Conference on Circular Dichroism (CD 2005). Sunday, August 21 to mid-Thursday, August 25, 2005. Hampton Inn Beach Resort on Pensacola Beach, Florida, USA

 16th FECHEM Conference on Organometallic Chemistry (COMC 16) September 3-8, 20 Budapest, Hungary, 2005

230th - Washington, DC  August 28 - September 1, 2005

Frontiers in Catalysis Symposium ,Visegrád, Hungary, September 8-10, 2005
 

The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005) September 11-15, Geneva, Switzerland
 
 
 
 

 PacificChem2005 , Honolulo, Hawaii, USA, December 15-20, 2005

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  2006 Presentations
 

Invited Talks
 

1. Ziegler,Tom , Towards the Computational Design of Industrial Catalysts, 7th Congress of the World Association of Theoretically Oriented Chemists, Cape Town, 01/20/2005, Invited, Schrödinger Medal Award Lecture, Refereed

2. Ziegler,T., Transition Metals under the Influence of a Magnetic Field, 88th annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, 05/29/2005, Invited, Steacie Award Lecture, Refereed

3. Ziegler,T., Towards the Computational Design of Olefin Polymerization Catalysts, 2nd Blue Sky Conference on Catalytic Olefin Polymerization, Sorrento (Italy), 06/29/2005, Invited, Planary Lecture, Refereed

4. Ziegler,T., DFT Study on the Classical Ziegler-Natta Catalyst, JAIST/JLPO Workshop on Ziegler-Natta Catalysts, Sorrento (Italy), 07/01/2005, Invited, Refereed

5. Ziegler,T. Seth,M.; Autschbach,J., Time-dependent density functional theory� as a practical tool in the study of MCD and CD spectra of transition metal complexes. Implementations and applications , 10th International Conference on Circular Dichroism (CD 2005), Sandestin,� Florida, 08/23/2005, Invited, Refereed

6. Ziegler,T., The Development of DFT as a Practical Tool in Transition Metal Chemistry. A Tale of Two Cities, Symposium in Honor of E.J. Baerends, Amsterdam, The Netherlands, 11/05/2005, Invited, Refereed

7. Ziegler,T., A Computational Approach to Industrial Catalysis, International Symposium on , Xiamen, China, 11/24/2005, Invited, Refereed

8. Ziegler,T., On the Calculation of Parameters in NMR,ESR,CD, and MCD Spectroscopy, PacificChem2005, Honolulo, Hawaii, USA, 12/16/2005, Invited, Refereed

9. Seth,M;Ziegler,T., 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, ACS National Meeting, San Diego, San Diego, 03/13/2005, Invited, Talk presented by M.Seth, Refereed
 

�

10. Michalak,A., Ziegler,T., Transition Metal Complexes as Catalysts in Homo- and Co-polymerization.� Insight from Theoretical Studies based on Density Functional Theory and Stochastic Simulation , The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005), Geneva, Switzerland, 09/13/2005, Invited, Invited talk given by A.Michalak, Refereed
 
 
 

Contributing Talks

1. Mike Seth and  Tom Ziegler  "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." ACS National Meeting, San Diego, March 13-17, 2005

2. Mike Seth and Tom Ziegler "Tricks of the Trade: Calculating Excitation Energies from Spatially Degenerate Ground States with TD-DFT."  88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005

3. Mike Seth and Tom Ziegler "Tricks of the Trade: Calculating Excitation Energies from Spatially Degenerate Ground States with TD-DFT" PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

4. Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov and Tom Ziegler "Calculations of  the Minimum Energy Path on the Free Energy Surface" 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005

5. Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov and Tom Ziegler "Calculations of  the Minimum Energy Path on the Free Energy Surface" PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

6.  Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard and Tom Ziegler. " Free Energy Surfaces for the Propagation and Termination Steps in Olefin Polymerization Catalyzed by [Cp2ZrMe+][MeB(C6F5)3-]." PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

7. Hongjuan Zhu and Tom Ziegler "A Theoretical Study of the Original  Shilov Reaction Involving Methane Activation by Platinum Tetrachloride (PtCl42-) in an Aqueous Acid Solution". PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

8  A. Haras; T. Ziegler "Mechanistic aspects of the non-alternating CO/C2H4 copolymerization". 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005.

9.  A. Haras; T. Ziegler ""Mechanistic aspects of the non-alternating CO/C2H4 copolymerization".  PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

10. Fan Wang  and Tom Ziegler "Spin-flip excitation energies with time-dependent density functional theory based on a non-collinear exchange-correlation potential"  88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005.

11. Fan Wang  and Tom Ziegler "Spin-flip excitation energies with time-dependent density functional theory based on a non-collinear exchange-correlation potential"   PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

12. N.M. Galea, M.J. Szabo and T. Ziegler "Combating the Problem of Catalyst Poisoning in Ethylene Copolymerization with Polar Monomers" 88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005.

13. N.M. Galea, M.J. Szabo and T. Ziegler "Combating the Problem of Catalyst Poisoning in Ethylene Copolymerization with Polar Monomers" PacificChem2005 , Honolulu, Hawaii, USA, December 15-20, 2005.

Posters

1. Mike Seth and  Tom Ziegler  "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." The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005) September 11-15,  Geneva, Switzerland

2. Mike Seth and Tom Ziegler "Tricks of the Trade: Calculating Excitation Energies from Spatially Degenerate Ground States with TD-DFT."  The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005) September 11-15,  Geneva, Switzerland

3.  Mike Seth and  Tom Ziegler  " Free Energy surfaces for the Propagation and Termination Steps in  Ziegler-Natta Polymerization " 2nd Blue Sky Conference on Catalytic Olefin Polymerization Sorrento (Italy), 26-29 June 2005.

4.  Mike Seth and  Tom Ziegler  "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."  10th International Conference on Circular Dichroism (CD 2005). Sunday, August 21 to mid-Thursday, August 25, 2005. Hampton Inn Beach Resort on Pensacola Beach, Florida, USA.

5.  Sheng-Yong Yang, Paul Fleurat-Lessard, Iordan Hristov and Tom Ziegler "Calculations of  the Minimum Energy Path on the Free Energy Surface"The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005) September 11-15,  Geneva, Switzerland

6. Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard and Tom Ziegler. " Free Energy Surfaces for the Propagation and Termination Steps in Olefin Polymerization Catalyzed by [Cp2ZrMe+][MeB(C6F5)3-]. A Dynamic Quantum Mechanics/Molecular Mechanics Study" .88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005.

7. Sheng-Yong Yang, Iordan Hristov, Paul Fleurat-Lessard and Tom Ziegler. " Free Energy Surfaces for the Propagation and Termination Steps in Olefin Polymerization Catalyzed by [Cp2ZrMe+][MeB(C6F5)3-]. A Dynamic Quantum Mechanics/Molecular Mechanics Study" 2nd Blue Sky Conference on Catalytic Olefin Polymerization Sorrento (Italy), 26-29 June 2005.

8. Hongjuan Zhu and Tom Ziegler "A Theoretical Study of the Original  Shilov Reaction Involving Methane Activation by Platinum Tetrachloride (PtCl42-) in an Aqueous Acid Solution". .88th Annual Conference and Exhibition of the Canadian Society for Chemistry, Saskatoon, Saskatchewan, May 28 to June 1, 2005..

9.A. Haras; T. Ziegler "Mechanistic aspects of the non-alternating CO/C2H4 copolymerization". 2nd Blue Sky Conference on Catalytic Olefin Polymerization Sorrento (Italy), 26-29 June 2005.

10. Fan Wang  and Tom Ziegler "Spin-flip excitation energies with time-dependent density functional theory based on a non-collinear exchange-correlation potential"
The 11th International Conference on the Application of Density Functional theory in Chemistry and Physics(DFT2005) September 11-15,  Geneva, Switzerland.

11. N.M. Galea, M.J. Szabo and T. Ziegler "Combating the Problem of Catalyst Poisoning in Ethylene Copolymerization with Polar Monomers" 2nd Blue Sky Conference on Catalytic Olefin Polymerization Sorrento (Italy), 26-29 June 2005.
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2006 Conferences

1. Inorganic Reaction  Mechanisms Meeting, IRMM-35  Kraków, 4-7.01.2006
 
 

 2. International conference on quantum chemistry Kyoto, Japan from May 21 to 26, 2006

 89th Canadian Chemistry Conference and Exhibition in Halifax, Nova Scotia May 27-31

 11th International Conference on Theoretical Aspects of Catalysis, Teikyo University, German campus, in Schmöckwitz near Berlin (Germany) on June 11-14, 2006

 3. 31st Reaction Mechanisms Conference, June 26-30, 2006 at the University of Maryland, College Park of Maryland, College Park
 

 International Conference on Porphyrins and Phthalocyanines,Rome July 2-7, 2006
 
 
 

 The 4th world-wide Chinese Theoretical and Computational Chemistry Conference (WCTCC) Kunming, China, August 6-10, 2006.

 4. 7th International Conference of Coordination Chemistry,13 - 18th August 2006, Cape Town, South Africa
 

 Symposium on Theoretical Chemistry,September 3 ­ 6, 2006,Erkner (near Berlin

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A Coastal Voyage of Current Density Functional Theory, Tromsø-Trandheim, Norway, Sep. 19-22,2007

57th Canadian Chemical Engineering Conference and 4th Canadian Symposium on Fuel Cell Systems. Edmonton October 28-31, 2007

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2008 Conferences




American Chemical Society 35th National Meeting & Exposition April 6-10, 2008 New Orleans, Louisiana, USA


91st Canadian Chemistry Conference and Exhibition  (CSC 2008) May 24–28, 2008 Shaw Conference Centre Edmonton, AB

Odyssey of Mathematical and Computational Aspects of Molecular Electronic Structure Calculation ,University of Alberta, Edmonton, June 2-5, 2008

20'th Canadian Symposium on Catalysis, Kingston , Ontario , June 15-18

12-th International Conference on Theoretical Aspects of Catalysis ICTAC 12 June 25-29, 2008, Varna, Bulgaria


Current trends in Theoretical Chemistry V 6-10 July 2008, Kraków, Poland

International Symposium on Homogeneous Catalysis which will be held in Florence (Italy) from 06th to 11th July 2008.

International Conference on Organometallic Chemistry in Rennes, France July 13-18, 2008

38th International Conference on Coordination Chemistry, Jerusalem, Israel, July 20-25, 2008



6th Congress on Electronic Structure: Principles and Applications - ESPA 2008, Palma de Mallorca, Spain, September 2-5



WATOC, SYDNEY,September 16-19 2008.
      
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2008 Presentations

1. N.Galea, D.Knapp, E.Kadantsev, M.Shiskin, T.Ziegler  "Studying SOFC anode activity with DFT: Suggestions for coke reduction and the effects of hydrogen sulfide adsorption".  35nd ACS National Meeting April 6-10, 2008
New Orleans, Louisiana. (pdf)
(ppt)

2. John Lo  T.Ziegler    "Modeling the Fischer-Tropsch Synthesis Catalyzed on a Fe(1,0,0) Surface".  35nd ACS National Meeting April 6-10, 2008 New Orleans, Louisiana. (pdf)
(ppt)

3. Mike Seth, Mykhaylo Krykunov, Tom Ziegler    "The Application of magnerically perturbed time-dependent density functional theory to MCD of transition metal complexes. Implementations
and applications. ".  35nd ACS National Meeting April 6-10, 2008 New Orleans, Louisiana. (pdf)
(ppt)



  4.   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, Invited Speaker, Refereed