First-principles calculations of diffusion constants in silicon
- Peter E. Bloechl
- C.G. Van de Walle
- et al.
- 1990
- Symposium on Process Physics and Modeling in Semiconductor Technology 1990
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43 results for P.E. Blöchl
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
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
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
First-principles molecular dynamics study of small molecules in zeolites
- Karlheinz Schwarz
- Ernst Nusterer
- et al.
- 1999
- Catalysis Today
Electric-field-gradient calculations using the projector augmented wave method
- Helena M. Petrilli
- Peter E. Blöchl
- 1998
- Physical Review B - CMMP
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
A 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