The first PAW calculations were carried out in 1995 when Peter M. Margl  came to Calgary as a PDF from Austria. Initial studies were carried out on the carbonylation of methane  [1],  [3]  and  the reaction of Ethylene with  Cp2Zr(C2H5)(+) [2] . 1n 1996  graduate student   Tom K. Woo  started studies with PAW. The first studies  involved propagation  [4]  and termination  [5] ,  [7]  steps in olefin polymerization catalyzed by  the Ti(IV) Constrained Geometry  Catalyst  (CpSiH2NH)Ti-R+. At the same time Peter M. Margl  implemented the COSMO method into PAW and Tom K. Woo combined PAW with Molecular Mechanics  [6].
    In 1997 Rochus Schmid  (PDF from Munich) started work  on PAW. Thanks to Rochus the use of PAW is now much  much easier. Projects in catalysis are  currently conducted by Kumar Vanka  (graduate student); Mary Chan (PDF);  Liqun Deng  (PDF); Rochus Schmid  (PDF);  Artur Michalak (PDF); and Tom Ziegler
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  CURRENT PAW USERS FORMER PAW USERS
 
 
 
 
 
 
 
 
 
 


Viewing the Movies
 
 
 
 

Molecular Dynamics Movies

We have animated some of our molecular dynamics trajectories and made them available as quicktime movies. We have combined our animations with slides into single Quicktime movies for presentation purposes. A few of our first attempts at this are included below. To view these movies you will need a quicktime movie player. If you are a Mac person like us, then no problem. If you are using a windows based machine, you will need Quicktime for Windows available from Apple computers. Quicktime for Windows. Unfortunately, we don't know of any Quicktime movie players for Unix (If you do please let us know).

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PAW RELATED PUBLICATIONS  IN REFEREED JOURNALS

  READ THE PAPERS  AND SEE THE MOVIES

Publications  1995
 

1.  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 .  back
Aldehyde Elimination (Quicktime 1.5 MB)
         Reductive Elimination of Acetaldelyele from the catalyst in the final step of methane conversion
CH Activation (Quicktime 1.3 MB)
         Introduction to our work on methane activation. The movie shows the initial C-H activation step

 
Publications  1996
 

2.   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.  back
 

Frontside Insertion (presentation) (Quicktime 2.5 MB)
Hydrogen Exchange (presentation) (Quicktime 2.1 MB)
Backside Insertion (presentation) (Quicktime 2.1 MB)
 
 
 
 

3.     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.  back

CH Elimination (Quicktime 1.7 MB)
        Abortive CH4 elimination may folow the C-H activation step.
CO migration (Quicktime 1.9 MB)
         Movie of the wip rotory insertion of CO into the Ph-CH5 bond

4.    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.  back

Ti-alkyl resting state(Quicktime 1.9 MB)

Olefin insertion (Quicktime 6.8 MB)
 
 

    Publications 1997
 
 

5.    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. back
 

termination processes
Beta-hydrogen transfer to the monomer(Quicktime 2.7 MB)
Beta-hydride elimination (Quicktime 1.4 MB)
Olefin sigma-bond metathesis (Quicktime 2.7 MB)

long chain branching
Alkyl sigma bond metathesis (frontside) (Quicktime 3.9 MB)-
Alkyl sigma bond metathesis (Backside) (Quicktime 3.5 MB)
 
 

6.    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.  back

QM/MM study of Brookhart catalyst (presentation) (Quicktime 1.9 MB)
 
 
 

  Publications 1998
 
 

7.    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. 1998,120,2174-2175 .  back
   

  Publications 2005  

8. Sheng-Yong Yang and Tom Ziegler "A combined Car-Parrinello QM/MM study of the propagation and termination steps of ethylene polymerization catalyzed by [Cp2ZrRMe-B(C6F5)3] (R=Me,Pr)" Submitted

Ethylene insertion into Zr-CH3 (cis-pathway) (mpeg movie 5 MB)

Ethylene insertion into Zr-CH3 (trans-pathway) (mpeg movie 5 MB)

Termination Zr-C2H5 (Cis-pathway) (mpeg movie 5 MB)
 
  Catalyst Activation () (mpeg movie 5 MB)
 

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