Unrestricted Hartree-Fock then and now
- R.K. Nesbet
- 2004
- International Journal of Quantum Chemistry
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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56 results at International Journal of Quantum Chemistry
Matrix elements in configuration interaction calculations
- Fukashi Sasaki
- 2004
- International Journal of Quantum Chemistry
Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies
- Enrico Clementi
- Anne Routh
- 2004
- International Journal of Quantum Chemistry
Exact eigenvalues for the Coulomb potential with cut‐off
- Peter Linz
- Tien Chi Chen
- 2004
- International Journal of Quantum Chemistry
Singlet–triplet splittings as obtained from the Xα‐scattered wave method: A theoretical analysis
- P.S. Bagus
- B.I. Bennett
- 2004
- International Journal of Quantum Chemistry
Correlation hole and physical properties: A model calculation
- Leon Cohen
- Chongmoon Lee
- 2004
- International Journal of Quantum Chemistry
A theoretical examination of substituent effects on the detoxification reaction between glutathione and halogenated methanes
- Brian T. Luke
- Gilda H. Loew
- et al.
- 2004
- International Journal of Quantum Chemistry
Hierarchy equations for reduced density matrices in different representations
- Leon Cohen
- 2004
- International Journal of Quantum Chemistry
Covalent and ionic contributions to the bonding of atomic and molecular adsorbates on metal surfaces: A cluster model approach
- G. Pacchioni
- P.S. Bagus
- et al.
- 2004
- International Journal of Quantum Chemistry
Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface
- Gianfranco Pacchioni
- Giuseppe Cogliandro
- et al.
- 2004
- International Journal of Quantum Chemistry