Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
- Author
- PRICE, Sarah L1 ; LESLIE, Maurice1 2 ; WELCH, Gareth W. A1 ; HABGOOD, Matthew1 ; PRICE, Louise S1 ; KARAMERTZANIS, Panagiotis G3 ; DAY, Graeme M4
[1] Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom
[2] Formerly of STFC Daresbury Laboratory, Warrington, WA 4 4A D, United States
[3] Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom
[4] Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom - Source
PCCP. Physical chemistry chemical physics (Print). 2010, Vol 12, Num 30, pp 8478-8490, 13 p ; ref : 96 ref
- Publisher
- Royal Society of Chemistry, Cambridge
- Publication country
- United Kingdom
- Document type
- Article
- Language
- English
- Keyword (fr)
- Cristal Densité charge Dipôle Dispersion Electrostatique Energie libre Etat transition Etude comparative Force Fréquence Modèle Molécule organique Polarisabilité Potentiel intermoléculaire Potentiel modèle Programme simulation Prédiction Reconnaissance moléculaire Structure Théorie Propriété thermodynamique
- Keyword (en)
- Crystals Charge density Dipole Dispersion Electrostatics Free energy Transition state Comparative study Force Frequency Models Organic molecule Polarizability Intermolecular potential Model potential Simulation program Prediction Molecular recognition Structure Theory Thermodynamic properties
- Keyword (es)
- Cristal Densidad carga Dipolo Dispersión Electroestática Energía libre Estado transitorio Estudio comparativo Fuerza Frecuencia Modelo Molécula orgánica Polarizabilidad Potencial intermolecular Potencial modelo Programa simulación Predicción Reconocimiento molecular Estructura Teoría Propiedad termodinámica
- Classification
- Discipline
- General chemistry and physical chemistry
- Origin
- Inist-CNRS
- Database
- PASCAL
- INIST identifier
- 23088964
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
10.1039/c004164e 
https://dx.doi.org/10.1039/c004164e
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