First-principles molecular-dynamics simulations for neutral p-chloranil and its radical anion
- C. Katan
- P.E. Blöchl
- 1996
- Physical Review B - CMMP
Paper
Publications
43 results for P.E. Blöchl
Ab initio molecular-dynamics study of diffusion and defects in solidN
- J. Sarnthein
- K. Schwarz
- et al.
- 1996
- Physical Review B - CMMP
PaperStructure and Dynamics of Methanol in a Zeolite
- Ernst Nusterer
- Peter E. Blöchl
- et al.
- 1996
- Angewandte Chemie (International Edition in English)
PaperElectrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
- P.E. Blöchl
- 1995
- The Journal of Chemical Physics
PaperReaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study
- Peter Margl
- Tom Ziegler
- et al.
- 1995
- JACS
PaperDynamics of beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1995
- The Journal of Chemical Physics
PaperElectronic structure of the Cu, Zn superoxide dismutase active site and its interactions with the substrate
- Paolo Carloni
- Peter E. Blöchl
- et al.
- 1995
- Journal of Physical Chemistry
PaperProjector augmented-wave method
- P.E. Blöchl
- 1994
- Physical Review B
PaperFluxional Dynamics of Beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1994
- JACS
PaperImproved tetrahedron method for Brillouin-zone integrations
- Peter E. Blöchl
- O. Jepsen
- et al.
- 1994
- Physical Review B
Paper