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

Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations
- - Peter Margl
  - Karlheinz Schwarz
  - et al.
- 1994
- The Journal of Chemical Physics
Exponential transformation of molecular orbitals
- - Jürg Hutter
  - Michele Parrinello
  - et al.
- 1994
- The Journal of Chemical Physics
New anionic states of the lithium trimer
- - Maciej Gutowski
  - Jack Simons
- 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
Thermodynamics of strongly-coupled Yukawa systems near the one-component-plasma limit. II. Molecular dynamics simulations
- - R.T. Farouki
  - S. Hamaguchi
- 1994
- The Journal of Chemical Physics
Vibrationally assisted electronic desorption: Femtosecond surface chemistry of O₂/Pd(111)
- - J. Misewich
  - A. Kalamarides
  - et al.
- 1994
- The Journal of Chemical Physics
Excited states of MgO: A cluster model study
- - P.S. Bagus
  - F. Illas
  - et al.
- 1994
- The Journal of Chemical Physics
Dissociation of methane and ethane on Pt(110): Evidence for a direct mechanism under thermal conditions
- - A.C. Luntz
  - Harold F. Winters
- 1994
- The Journal of Chemical Physics
Second-harmonic generation from chiral surfaces
- - Martti Kauranen
  - Thierry Verbiest
  - et al.
- 1994
- The Journal of Chemical Physics
Dynamic displacement of O₂ from Pt(111): A new desorption mechanism
- - C.T. Rettner
  - J. Lee
- 1994
- The Journal of Chemical Physics