Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
- Peter Minary
- Glenn J. Martyna
- et al.
- 2003
- 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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127 results at Journal of Chemical Physics
Symplectic quaternion scheme for biophysical molecular dynamics
- T.F. Miller III
- M. Eleftheriou
- et al.
- 2002
- Journal of Chemical Physics
A new reciprocal space based treatment of long range interactions on surfaces
- Peter Mináry
- Mark E. Tuckerman
- et al.
- 2002
- Journal of Chemical Physics
Ab initio study of the lower few states of FeH: Application of the multireference coupled pair approximation
- Kiyoshi Tanaka
- Masahiro Sekiya
- et al.
- 2001
- Journal of Chemical Physics
Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems
- Ruhong Zhou
- Edward Harder
- et al.
- 2001
- Journal of Chemical Physics
Molecular fluorescence in the vicinity of a nanoscopic probe
- H.F. Hamann
- M. Kuno
- et al.
- 2001
- Journal of Chemical Physics
Nuclear magnetic resonance spin echoes for restricted diffusion in an inhomogeneous field: Methods and asymptotic regimes
- Scott Axelrod
- Pabitra N. Sen
- 2001
- Journal of Chemical Physics
Simple model for associative desorption and dissociative chemisorption
- A.C. Luntz
- 2000
- Journal of Chemical Physics
The bonding of simple carboxylic acids on Cu(110)
- O. Karis
- J. Hasselström
- et al.
- 2000
- Journal of Chemical Physics
Solid-state deuterium nuclear magnetic resonance of the methyl dynamics of poly(α-methylstyrene) and polymethylphenylsilane
- Robert D. O'Connor
- Eric J. Ginsburg
- et al.
- 2000
- Journal of Chemical Physics