Electronic and geometric structure of La@xaC82 and C82: Theory and experiment
- D.M. Poirier
- M. Knupfer
- et al.
- 1994
- Physical Review B
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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77 results for Michele Parrinello
Ab initio path-integral molecular dynamics
- Dominik Marx
- Michele Parrinello
- 1994
- Zeitschrift für Physik B Condensed Matter
Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects
- Giovanni Onida
- Wanda Andreoni
- et al.
- 1994
- Chemical Physics Letters
Electronic structure optimization in plane-wave-based density functional calculations by direct inversion in the iterative subspace
- Jürg Hutter
- Hans Peter Lüthi
- et al.
- 1994
- Computational Materials Science
Exponential transformation of molecular orbitals
- Jürg Hutter
- Michele Parrinello
- et al.
- 1994
- The Journal of Chemical Physics
Integrating the Car-Parrinello equations. I. Basic integration techniques
- Mark E. Tuckerman
- Michele Parrinello
- 1994
- The Journal of Chemical Physics
Integrating the Car-Parrinello equations. II. Multiple time scale techniques
- Mark E. Tuckerman
- Michele Parrinello
- 1994
- The Journal of Chemical Physics
Structures of small water clusters using gradient-corrected density functional theory
- K. Laasonen
- M. Parrinello
- et al.
- 1993
- Chemical Physics Letters
Ab initio studies on the structural and dynamical properties of ice
- Changyol Lee
- David Vanderbilt
- et al.
- 1993
- Physical Review B
Coexistence of monatomic and diatomic molecular fluid character in liquid gallium
- X.G. Gong
- G. Chiarotti
- et al.
- 1993
- EPL