Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases-A comparative molecular dynamics study

Journal of Chemical Physics

Volumn 134, Issue 3, 2011, Pages

  Jezierska Mazzarello, Aneta ^a   Panek, Jarosaw J ^a   Vuilleumier, Rodolphe ^b,c   Koll, Aleksander ^a   Ciccotti, Giovanni ^c  

^a UNIVERSITY OF WROC AW   (Poland)

^b Centre National de la Recherche Scientifique   (France)

^c SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; QUANTUM ELECTRONICS;

DIRECT OBSERVATIONS; DYNAMICAL PROPERTIES; FIRST-PRINCIPLE MOLECULAR DYNAMICS; INTRA-MOLECULAR HYDROGEN BONDS; PATH-INTEGRAL MOLECULAR DYNAMICS; SPECTROSCOPIC PROPERTY; SUBSTITUENT EFFECT; SUBSTITUTION EFFECT;

HYDROGEN BONDS;

SCHIFF BASE;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; HYDROGEN BOND; MOLECULAR DYNAMICS; QUANTUM THEORY;

HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SCHIFF BASES;

EID: 79551639762     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3528721     Document Type: Article

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