Publications

This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.

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43 results for P.E. Blöchl

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
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