Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets

Journal of Molecular Modeling

Volumn 13, Issue 2, 2007, Pages 381-392

  Horn, Anselm H C ^a   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

AM1*; Atomic charges; Molecular electrostatic potential; Multipole; Semiempirical MO theory

Indexed keywords

ALUMINUM; BUTOCONAZOLE; CEFONICID; CHLOROPYRILENE; CHLORPHENIRAMINE; CITICOLINE; CLOTIAPINE; CREATINE PHOSPHATE; DICLOFENSINE; DIMERCAPROL; ECOTHIOPATE; FLUORINE; FOSFESTROL; FOSFOMYCIN; FOSFOSAL; FOSINOPRIL; GLYCYCLAMIDE; HYDROGEN; LORACARBEF; LORAZEPAM; MOLYBDENUM; MOMETASONE FUROATE; PHOSPHORUS; PSILOCYBINE; SILICON; SULFUR; THIAMAZOLE; TRICHLORMETHIAZIDE; TRICLOFOS; UNINDEXED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; CONCEPTUAL FRAMEWORK; CONTROLLED STUDY; CORRELATION COEFFICIENT; DRUG STRUCTURE; ELECTRIC POTENTIAL; MOLECULAR MECHANICS; PRIORITY JOURNAL; PROCESS OPTIMIZATION; REGRESSION ANALYSIS;

ELECTROSTATICS; MODELS, CHEMICAL; MODELS, MOLECULAR;

EID: 33846676738     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-006-0137-8     Document Type: Article

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