Computational study of the process of hydrogen bond breaking: The case of the formamide-formic acid complex

Journal of Computational Chemistry

Volumn 27, Issue 14, 2006, Pages 1641-1649

  Pacios, Luis F ^a  

^a UNIVERSIDAD POLITÉCNICA DE MADRID   (Spain)

Author keywords

Electron localization function; Electrostatic potential; Hydrogen bonding; electron density; Topological descriptors

Indexed keywords

CARRIER CONCENTRATION; ELECTRIC POTENTIAL; MOLECULAR DYNAMICS; MONOMERS; PHASE EQUILIBRIA; QUANTUM THEORY;

ELECTRON LOCALIZATION FUNCTION; ELECTROSTATIC POTENTIAL; TOPOLOGICAL DESCRIPTORS;

HYDROGEN BONDS;

FORMAMIDE; FORMAMIDE DERIVATIVE; FORMIC ACID; FORMIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY;

COMPUTER SIMULATION; FORMAMIDES; FORMIC ACIDS; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 33749165734     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20475     Document Type: Article

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