Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Journal of Computational Chemistry

Volumn 28, Issue 2, 2007, Pages 555-569

  Jurečka, Petr ^a,b,c   Černý, Jiří ^b   Hobza, Pavel ^b   Salahub, Dennis R ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

Density functional theory; Dispersion interaction; Empirical corrections; Van der Waals complexes

Indexed keywords

COMPLEXATION; DISPERSIONS; FUNCTIONS; NUCLEIC ACIDS; QUANTUM THEORY; VAN DER WAALS FORCES;

DISPERSION INTERACTIONS; EMPIRICAL CORRECTIONS; INTERACTION ENERGIES; VAN DER WAALS (VDW) COMPLEXES;

PROBABILITY DENSITY FUNCTION;

ORGANIC COMPOUND;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; HYDROGEN BOND; HYDROPHOBICITY; QUANTUM THEORY; THERMODYNAMICS;

HYDROGEN BONDING; HYDROPHOBICITY; MODELS, CHEMICAL; ORGANIC CHEMICALS; QUANTUM THEORY; THERMODYNAMICS;

EID: 33846595224     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20570     Document Type: Article

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