Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis

Computers and Chemistry

Volumn 24, Issue 3-4, 2000, Pages 243-257

  Nalewajski, Roman F ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Charge sensitivity analysis; Chemical hardness softness parameters; Closed open molecular systems; Ground state coupling transformations; Mapping relations; Relaxation of geometrical and electronic structures

Indexed keywords

COMPUTER SIMULATION; DNA; ELECTRON TRAPS; ELECTRONIC STRUCTURE; ENZYMES; HYDROCARBONS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NONLINEAR OPTICS; PROTEINS; QUANTUM THEORY;

CARBANIONS; DENSITY FUNCTIONAL THEORY (DFT); EIREV; FUKUI FUNCTIONS; POLYENE; PREDICTIVE TOXICOLOGY; QUANTUM CHEMICAL MODEL;

MOLECULAR STRUCTURE;

EID: 0034178667     PISSN: 00978485     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(99)00070-4     Document Type: Article

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