Improved atom equivalents method for conveting density functional theory energies calculated on molecular mechanics structures to heats of formation

Arkivoc

Volumn 2001, Issue 1, 2001, Pages 227-241

  Duchowicz, Pablo ^a   Castro, Eduardo A ^a  

^a FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; ATOM EQUIVALENTS METHOD; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ENERGY; ENTHALPY; HEAT; MOLECULAR MECHANICS; PREDICTION; QUANTUM YIELD; THERMODYNAMICS;

EID: 0013153578     PISSN: 14246376     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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