Hybrid quantum/classical simulations of the vibrational relaxation of the amide i mode of N -methylacetamide in D2O solution

Journal of Physical Chemistry B

Volumn 116, Issue 9, 2012, Pages 2969-2980

  Bastida, Adolfo ^a   Soler, Miguel A ^a   Zúñiga, José ^a   Requena, Alberto ^a   Kalstein, Adrián ^b   Fernández Alberti, Sebastián ^b  

^a UNIVERSITY OF MURCIA   (Spain)

^b UNIVERSIDAD NACIONAL DE QUILMES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERIUM; MOLECULAR DYNAMICS; RELAXATION PROCESSES;

AMIDE I MODE; CLASSICAL SIMULATION; ENERGY FLOW; EXPERIMENTAL STUDIES; FREQUENCY VIBRATION; HIGH-FREQUENCY MODE; INSTANTANEOUS NORMAL MODES; INTERNAL COORDINATES; INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION PROCESS; N-METHYLACETAMIDE; NORMAL MODES; QUANTUM TRANSITIONS; QUANTUM TREATMENT; QUANTUM-CLASSICAL; RELAXATION MECHANISM; VIBRATIONAL ENERGIES; VIBRATIONAL RELAXATION;

AMIDES;

EID: 84858024199     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp210727u     Document Type: Article

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