The assessment and application of an approach to noncovalent interactions: The energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set

Journal of Molecular Modeling

Volumn 18, Issue 10, 2012, Pages 4577-4589

  Gao, Wei ^a,b   Feng, Huajie ^a   Xuan, Xiaopeng ^c   Chen, Liuping ^a  

^a SUN YAT SEN UNIVERSITY   (China)

^b GUANGDONG PHARMACEUTICAL UNIVERSITY   (China)

^c HENAN NORMAL UNIVERSITY   (China)

Author keywords

Assessment; DFT D3; EDA; Noncovalent interaction; STO

Indexed keywords

DIMER; FULLERENE;

ANALYTIC METHOD; ARTICLE; COMPUTER PROGRAM; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DENSITY FUNCTIONAL THEORY DISPERSION CORRECTION; DISPERSION; ENERGY; ENERGY DECOMPOSITION ANALYSIS; MOLECULAR INTERACTION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; QUANTUM MECHANICS; SLATER TYPE ORBITAL BASIS SET;

DIMERIZATION; FULLERENES; HYDROGEN BONDING; KINETICS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; PORPHYRINS; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

EID: 84870526526     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1425-0     Document Type: Article

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