Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator
- Tang-Qing Yu
- José Alejandre
- et al.
- 2010
- Chemical Physics
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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32 results at Chemical Physics
Further aspects of the roaming mechanism in formaldehyde dissociation
- S.A. Lahankar
- V. Goncharov
- et al.
- 2008
- Chemical Physics
Correlation of early orientational ordering of engineered λ6-85 structure with kinetics and thermodynamics
- Edgar Larios
- Jed W. Pitera
- et al.
- 2006
- Chemical Physics
Electronic structure of S-C6H5 self-assembled monolayers on Cu(1 1 1) and Au(1 1 1) substrates
- Vasili Perebeinos
- Marshall Newton
- 2005
- Chemical Physics
Dependence of Rabi-splitting on the spatial position of the optically active layer in organic microcavities in the strong coupling regime
- P. Schouwink
- H. Berlepsch
- et al.
- 2002
- Chemical Physics
Electronic transport in single molecules
- M. Di Ventra
- N.D. Lang
- et al.
- 2002
- Chemical Physics
Carbon nanotube electronics
- Phaedon Avouris
- 2002
- Chemical Physics
Gold and platinum microclusters and their anions: Comparison of structural and electronic properties
- Henrik Grönbeck
- Wanda Andreoni
- 2000
- Chemical Physics
Electron dynamics at semiconductor surfaces and interfaces
- Richard Haight
- 1996
- Chemical Physics
Molecular dynamics simulation of the adsorption of benzene on charged metal electrodes in the presence of aqueous electrolyte
- Michael R. Philpott
- James N. Glosli
- 1995
- Chemical Physics