Performance of Becke's half-and-half functional for non-covalent interactions: Energetics, geometries and electron densities

Journal of Molecular Modeling

Volumn 15, Issue 9, 2009, Pages 1051-1060

  Gkionis, Konstantinos ^a   Hill, J Grant ^a   Oldfield, Steven P ^a   Platts, James A ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

stacking; Density functional theory; Electron density analysis; Hydrogen bonding

Indexed keywords

AB INITIO CALCULATION; ANALYTICAL ERROR; ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; FREQUENCY ANALYSIS; GEOMETRY; HYDROGEN BOND; MATHEMATICAL MODEL; PERFORMANCE MEASUREMENT SYSTEM; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUALITY CONTROL;

COMPUTER SIMULATION; DNA; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; PROTEINS;

EID: 67849118784     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0459-4     Document Type: Article

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