Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFT studies
- Hans Martin Senn
- Peter E. Blöchl
- et al.
- 2000
- JACS
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
Hydrogen electrochemistry and stress-induced leakage current in silica
- Peter E. Blöchl
- James H. Stathis
- 1999
- Physical Review Letters
Combined 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
Reaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study
- Peter Margl
- Tom Ziegler
- et al.
- 1995
- JACS
Fluxional Dynamics of Beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1994
- JACS
Adsorption and scanning-tunneling-microscope imaging of benzene on graphite and MoS2
- A.J. Fisher
- P.E. Blöchl
- 1993
- Physical Review Letters
First-principles calculations of self-diffusion constants in silicon
- Peter E. Blöchl
- Enrico Smargiassi
- et al.
- 1993
- Physical Review Letters
First-principles calculations of diffusion coefficients: Hydrogen in silicon
- Peter E. Blöchl
- C.G. Van De Walle
- et al.
- 1990
- Physical Review Letters
Phosphane lone-pair energies as a measure of ligand donor strengths and relation to activation energies
- H.M. Senn
- D.V. Deubel
- et al.
- 2000
- Journal of Molecular Structure: THEOCHEM
Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach
- T.K. Woo
- P.E. Blöchl
- et al.
- 2000
- Journal of Molecular Structure: THEOCHEM