Conditional born-oppenheimer dynamics: Quantum dynamics simulations for the model porphine
- Guillermo Albareda
- Josep Maria Bofill
- et al.
- 2015
- Journal of Physical Chemistry Letters
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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20 results for Francesc Illas
Shifts in adsorbate vibrational frequencies due to internal electric fields
- Paul S. Bagus
- Francesc Illas
- 1994
- Chemical Physics Letters
Cluster model description of the chemisorption bond: effect of the cluster model electronic state
- J.M. Ricart
- J. Rubio
- et al.
- 1994
- Surface Science
Excited states of MgO: A cluster model study
- P.S. Bagus
- F. Illas
- et al.
- 1994
- The Journal of Chemical Physics
Bonding geometry and mechanism of NO adsorbed on Cu2O(111): NO activation by Cu+ cations
- M. Fernández-García
- J.C. Conesa
- et al.
- 1994
- The Journal of Chemical Physics
Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions
- Gianfranco Pacchioni
- Carmen Sousa
- et al.
- 1993
- Physical Review B
Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides
- A. Lorda
- F. Illas
- et al.
- 1993
- Physical Review B
The nature of the chemical bond in simple oxides: A theoretical journey from the ionic model to the ab initio configuration interaction approach F
- F. Illas
- A. Lorda
- et al.
- 1993
- The Journal of Chemical Physics
Studies of the CuO bond in cupric oxide by X-ray photoelectron spectroscopy and ab initio electronic structure models
- F. Parmigiani
- G. Pacchioni
- et al.
- 1992
- Journal of Electron Spectroscopy and Related Phenomena
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