Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
- Paul S. Bagus
- Francesc Illas
- 1992
- 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
An extensive ab initio study of the structures, vibrational spectra, quadratic force fields, and relative energetics of three isomers of Cl 2O2
- Timothy J. Lee
- Celeste McMichael Rohlfing
- et al.
- 1992
- The Journal of Chemical Physics
FONO: A difficult case for theory and experiment
- Timothy J. Lee
- Julia E. Rice
- 1992
- The Journal of Chemical Physics
Vibrational energy of the monoalkyl zinc product formed in the photodissociation of dimethyl zinc, diethyl zinc, and dipropyl zinc
- Robert L. Jackson
- 1992
- The Journal of Chemical Physics
Rotational spectra, dipole moment, and structure of the SiF 4-NH3 dimer
- R.S. Ruoff
- T. Emilsson
- et al.
- 1992
- The Journal of Chemical Physics
Structural and electronic properties of sodium microclusters (n=2-20) at low and high temperatures: New insights from ab initio molecular dynamics studies
- Ursula Röthlisberger
- Wanda Andreoni
- 1991
- The Journal of Chemical Physics
Orientation and absolute coverage of furan and 2,5-dihydrofuran on Ag(110) determined by near edge x-ray absorption fine structure and x-ray photoelectron spectroscopy
- J. Solomon
- R.J. Madix
- et al.
- 1991
- The Journal of Chemical Physics
Bonding geometry and bonding character of thiocyanate adsorbed on a Ag(100) surface
- Gianfranco Pacchioni
- Francesc Illas
- et al.
- 1991
- The Journal of Chemical Physics
Molecular dynamics algorithm for multiple time scales: Systems with disparate masses
- Mark E. Tuckerman
- Bruce J. Berne
- et al.
- 1991
- The Journal of Chemical Physics
Dynamics of the chemisorption of O2 on Pt(111): Dissociation via direct population of a molecularly chemisorbed precursor at high incidence kinetic energy
- C.T. Rettner
- C.B. Mullins
- 1991
- The Journal of Chemical Physics