Solvation Effects on the SN2 Reaction between CH3C1 and Cl- in Water
- Bernd Ensing
- Evert Jan Meijer
- et al.
- 2001
- Journal of Physical Chemistry A
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43 results for P.E. Blöchl
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
- O. Bengone
- O. Bengone
- et al.
- 2000
- Physical Review B - CMMP
First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen
- P.E. Blöchl
- 2000
- Physical Review B - CMMP
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
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
Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFT studies
- Hans Martin Senn
- Peter E. Blöchl
- et al.
- 2000
- JACS
Taming the ground-state and optical properties of transition metal oxides
- O. Bengone
- M. Alouani
- et al.
- 2000
- Computational Materials Science
Aspects of defects in silica related to dielectric breakdown of gate oxides in MOSFETs
- Peter E. Blöchl
- James H. Stathis
- 1999
- Physica B: Condensed Matter
Hydrogen electrochemistry and stress-induced leakage current in silica
- Peter E. Blöchl
- James H. Stathis
- 1999
- Physical Review Letters
First-principles molecular dynamics study of small molecules in zeolites
- Karlheinz Schwarz
- Ernst Nusterer
- et al.
- 1999
- Catalysis Today