Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces
- Author
- MAPLE, J. R1 ; DINUR, U; HAGLER, A. T
[1] Biosym technologies inc., Van Diego CA 92121, United States - Source
Proceedings of the National Academy of Sciences of the United States of America. 1988, Vol 85, Num 15, pp 5350-5354 ; ref : 48 ref
- CODEN
- PNASA6
- ISSN
- 0027-8424
- Scientific domain
- Multidisciplinary
- Publisher
- National Academy of Sciences of the United States of America, Washington, DC
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Anharmonicité Anion organique Composé organique Constante force Etude théorique Interaction intermoléculaire Méthode ab initio Méthode champ force Surface potentiel Transférabilité Transition vibrationnelle Formiate
- Keyword (en)
- Anharmonicity Organic anion Organic compounds Force constant Theoretical study Intermolecular interaction Ab initio method Force field method Potential surface Transferability Vibrational transition
- Keyword (es)
- Anarmonicidad Anión orgánico Compuesto orgánico Constante fuerza Estudio teórico Interacción intermolecular Método ab initio Método campo fuerza Superficie potencial Capacidad transferencia Transición vibracional
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30C Molecular properties and interactions with photons / 001B30C20 Molecular spectra
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 6967600
Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS
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DOI
10.1073/pnas.85.15.5350 
https://dx.doi.org/10.1073/pnas.85.15.5350
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