SCOPUS 정보 검색 플랫폼

Volumn 13, Issue 12, 2007, Pages 1173-1213

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

(1) Stewart, James J P a

a Stewart Computational Chemistry (United States)

Author keywords

NDDO; Parameterization; PM6; Transition metals

Indexed keywords

BROMIDE; CARBON; CHLORINE; FLUORINE; HYDROGEN; NITROGEN; OXYGEN; PHOSPHORUS; SULFUR; TRANSITION ELEMENT;

ANALYTICAL ERROR; ARTICLE; COMPLEX FORMATION; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; STATISTICAL ANALYSIS;

DIMERIZATION; ELECTRONS; ELEMENTS; HYDROGEN BONDING; IONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PYRIMIDINES; SOFTWARE DESIGN; WATER;

EID: 35448937584 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-007-0233-4 Document Type: Article

Times cited : (3250)

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