Towards a valence-orbital/bond-orbital description of biochemical H-bonds from ab initio calculations
- Author
- ZUCCARELLO, F1 ; DEL RE, G
[1] Univ. Catania, dip. sci. chimiche, Catania 95125, Italy - Source
Journal of computational chemistry. 1987, Vol 8, Num 6, pp 816-825 ; ref : 24 ref
- CODEN
- JCCHDD
- ISSN
- 0192-8651
- Scientific domain
- Chemistry; Computer science; Atomic molecular physics
- Publisher
- Wiley, New York
- Publication country
- United States
- Document type
- Article
- Language
- English
- Keyword (fr)
- Aldimine Ammoniac Composé aliphatique éthylénique Composé minéral Composé modèle Composé organique Dimension base Distribution charge électronique Electrostatique Enaldéhyde Enzyme Etude théorique Hydrogène Ion atomique Ion positif Liaison hydrogène Méthode ab initio Orbitale gaussienne Site actif Acroléine,imine
- Keyword (en)
- Aldimine Ammonia Ethylenic aliphatic compound Inorganic compound Model compound Organic compounds Basis set size Electron charge distribution Electrostatics Enaldehyde Enzyme Theoretical study Hydrogen Atomic ions Positive ion Hydrogen bond Ab initio method Gaussian orbital Active site
- Keyword (es)
- Aldimina Amoníaco Compuesto alifático etilénico Compuesto mineral Compuesto modelo Compuesto organico Dimensión base Distribución carga electrónica Electroestática Enaldehido Enzima Estudio teórico Hidrógeno Ión positivo Enlace hidrógeno Método ab initio Orbital gaussiano Lugar activo
- Classification
- Pascal
- 001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A70 Effects of atomic and molecular interactions on electronic structure / 001B30A70D Environmental and solvent effects
- Discipline
- Atomic and molecular physics
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 7642134
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
10.1002/jcc.540080610 
https://dx.doi.org/10.1002/jcc.540080610
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