Integrating the Car-Parrinello equations. II. Multiple time scale techniques
- Mark E. Tuckerman
- Michele Parrinello
- 1994
- The Journal of 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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954 results at The Journal of Chemical Physics
Crossed beam rovibrational energy transfer from S1 glyoxal. III. Quantitative H2 and He cross sections for (00, K′=0) and (72, K′=0) and comparison with theory
- Brian D. Gilbert
- Charles S. Parmenter
- et al.
- 1994
- The Journal of Chemical Physics
Equilibrium and dynamic properties of polymethylene melts from molecular dynamics simulations. I. n-tridecane
- Grant D. Smith
- Do Y. Yoon
- 1994
- The Journal of Chemical Physics
Interaction of water with metal surfaces
- Sheng-Bai Zhu
- Michael R. Philpott
- 1994
- The Journal of Chemical Physics
Correlated dipole oscillator sum rules
- Martin J. Packer
- Stephan P. A. Sauer
- et al.
- 1994
- The Journal of Chemical Physics
Swelling effects in semidilute block copolymer solutions
- Anne M. Mayes
- John G. Barker
- et al.
- 1994
- The Journal of Chemical Physics
Potential energy curves of M(np 2P)·RG(2Π) excited states and M+·RG ground states (M=Li, Na; RG=He, Ne)
- Solomon Bililign
- Maciej Gutowski
- et al.
- 1994
- The Journal of Chemical Physics
Delocalization length and structure of oligopyrroles and of polypyrrole from their vibrational spectra
- G. Zerbi
- M. Veronelli
- et al.
- 1994
- The Journal of Chemical Physics
Crossed beam rovibrational energy transfer from S1 glyoxal. IV. Reduced mass effects and an overview of the inelastic scattering characteristics from four initial levels
- Brian D. Gilbert
- Charles S. Parmenter
- et al.
- 1994
- The Journal of Chemical Physics
The molecular structure of C6: A theoretical investigation
- Jürg Hutter
- Hans Peter Lüthi
- 1994
- The Journal of Chemical Physics