Electric-field-gradient calculations using the projector augmented wave method
- Helena M. Petrilli
- Peter E. Blöchl
- 1998
- Physical Review B - CMMP
Paper
Publications
43 results for P.E. Blöchl
First principles investigations of a "quasi-one-dimensional" charge-transfer molecular crystal: TTF-2,5Cl2BQ
- C. Katan
- C. Koenig
- et al.
- 1998
- Computational Materials Science
PaperA combined Car-Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: Application to transition metal catalysis
- Tom K. Woo
- Peter M. Margl
- et al.
- 1997
- Journal of Physical Chemistry B
PaperStatic 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
PaperHydrocarbon adsorption on Si(001): When does the Si dimer bond break?
- A.J. Fisher
- P.E. Blöchl
- et al.
- 1997
- Surface Science
PaperAb-initio calculations of one-dimensional band structures of mixed-stack molecular crystals
- C. Katan
- C. Koenig
- et al.
- 1997
- Solid State Communications
PaperAb initio molecular dynamics calculations to study catalysis
- K. Schwarz
- E. Nusterer
- et al.
- 1997
- International Journal of Quantum Chemistry
PaperCombined static and dynamic density functional study of the Ti(IV) constrained geometry catalyst (CpSiH2NH)TiR+. 1. Resting states and chain propagation
- Tom K. Woo
- Peter M. Margl
- et al.
- 1996
- JACS
PaperFirst-principles investigation of enantioselective catalysis: Asymmetric allylic amination with Pd complexes bearing P,N-ligands
- Peter E. Blöchl
- Antonio Togni
- 1996
- Organometallics
PaperInteraction of water and methanol with a zeolite at high coverages
- E. Nusterer
- P.E. Blöchl
- et al.
- 1996
- Chemical Physics Letters
Paper