On the SCF-LCAO-MO and the SCF-Xa-SW approximations: Computation of the barrier to internal rotation for ethane
- E. Clementi
- H. Kistenmacher
- et al.
- 2003
- 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
Collision dynamics for an asymmetric top rotor and a linear rotor: Coupled channel formalism and application to H2O-H2
- Timothy R. Phillips
- Sergio Maluendes
- et al.
- 1995
- The Journal of Chemical Physics
Electrostatic decoupling of periodic images of plane-wave-expanded densities and derived atomic point charges
- P.E. Blöchl
- 1995
- The Journal of Chemical Physics
Ionic and covalent electronic states for K adsorbed on Cu5 and Cu25 cluster models of the Cu(100) surface
- Paul S. Bagus
- Gianfranco Pacchioni
- 1995
- The Journal of Chemical Physics
Ab initio molecular dynamics of H2O adsorbed on solid MgO
- Walter Langel
- Michele Parrinello
- 1995
- The Journal of Chemical Physics
Dynamics of beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1995
- The Journal of Chemical Physics
Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water
- M. Tuckerman
- K. Laasonen
- et al.
- 1995
- The Journal of Chemical Physics
A computer simulation method for the calculation of chemical potentials of liquids and solids using the bicanonical ensemble
- William C. Swope
- Hans C. Andersen
- 1995
- The Journal of Chemical Physics
CH4 dissociation on Ni(100): Comparison of a direct dynamical model to molecular beam experiments
- A.C. Luntz
- 1995
- The Journal of Chemical Physics
An optimized united atom model for simulations of polymethylene melts
- Wolfgang Paul
- Do Y. Yoon
- et al.
- 1995
- The Journal of Chemical Physics