Static and ab initio molecular dynamics study of the titanium(IV)-constrained geometry catalyst (CpSiH2NH)Ti-R+. 2. Chain termination and long chain branching
- Tom K. Woo
- Peter M. Margl
- et al.
- 1997
- Organometallics
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43 results for P.E. Blöchl
Hydrocarbon adsorption on Si(001): When does the Si dimer bond break?
- A.J. Fisher
- P.E. Blöchl
- et al.
- 1997
- Surface Science
Ab initio molecular dynamics calculations to study catalysis
- K. Schwarz
- E. Nusterer
- et al.
- 1997
- International Journal of Quantum Chemistry
Ab-initio calculations of one-dimensional band structures of mixed-stack molecular crystals
- C. Katan
- C. Koenig
- et al.
- 1997
- Solid State Communications
First-principles investigation of enantioselective catalysis: Asymmetric allylic amination with Pd complexes bearing P,N-ligands
- Peter E. Blöchl
- Antonio Togni
- 1996
- Organometallics
Interaction of water and methanol with a zeolite at high coverages
- E. Nusterer
- P.E. Blöchl
- et al.
- 1996
- Chemical Physics Letters
First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion
- C. Katan
- P.E. Blöchl
- 1996
- Physical Review B - CMMP
Ab initio molecular-dynamics study of diffusion and defects in solidN
- J. Sarnthein
- K. Schwarz
- et al.
- 1996
- Physical Review B - CMMP
Structure and Dynamics of Methanol in a Zeolite
- Ernst Nusterer
- Peter E. Blöchl
- et al.
- 1996
- Angewandte Chemie (International Edition in English)
Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
- P.E. Blöchl
- 1995
- The Journal of Chemical Physics