Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: Application to a Mannich base in solid state and in vacuum

Journal of Chemical Physics

Volumn 126, Issue 20, 2007, Pages

  Jezierska, Aneta ^a   Panek, Jarosław J ^a   Koll, Aleksander ^a   Mavri, Janez ^b  

^a UNIVERSITY OF WROC AW   (Poland)

^b NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); EIGENVALUES AND EIGENFUNCTIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; NONLINEAR EQUATIONS; PROTONS; SOLID STATE REACTIONS;

CAR-PARRINELLO SIMULATION; HYDROGEN BONDED SYSTEMS; INTRAMOLECULAR CHEMISTRY; PROTON STRETCHING;

PHENOLS;

ENZYME; HYDROGEN; OXYGEN; PROTEIN; PROTON;

ARTICLE; CATALYSIS; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; HYDROGEN BOND; METHODOLOGY; PHYSICAL CHEMISTRY; SPECTROPHOTOMETRY; STATISTICAL MODEL; THEORETICAL MODEL; TIME;

CATALYSIS; CHEMISTRY, PHYSICAL; ENZYMES; HYDROGEN; HYDROGEN BONDING; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; OXYGEN; PROTEINS; PROTONS; SOFTWARE; SPECTROPHOTOMETRY; TIME FACTORS;

EID: 34249882448     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2736692     Document Type: Article

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