Infrared spectrum of p-benzoquinone in water obtained from a QM/MM hybrid molecular dynamics simulation

Journal of Physical Chemistry A

Volumn 107, Issue 41, 2003, Pages 8638-8647

  Nonella, Marco ^a   Mathias, Gerald ^a   Tavan, Paul ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DYES; FOURIER TRANSFORMS; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SOLVENTS;

AUTOCORRELATION FUNCTION; BENZOQUINONES; COMPUTATIONAL CHEMISTRY; SOLVATION SHELL; STATIC CLUSTER APPROACH;

MOLECULAR DYNAMICS;

EID: 0242365465     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027747r     Document Type: Article

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