Spectroscopic properties with a combined approach of ab initio molecular dynamics and wavelet analysis

Journal of Molecular Structure

Volumn 993, Issue 1-3, 2011, Pages 438-442

  Pagliai, Marco ^a   Muniz Miranda, Francesco ^b   Cardini, Gianni ^a,b   Righini, Roberto ^a,b   Schettino, Vincenzo ^a,b  

^a UNIVERSITY OF FLORENCE   (Italy)

^b UNIVERSITY OF FLORENCE   (Italy)

Author keywords

Car Parrinello molecular dynamics; H bond; Infrared; Vibrational spectroscopy; Wavelets

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; H-BOND; INFRARED; METHYL ACETATES; SPECTROSCOPIC DATA; SPECTROSCOPIC INFORMATION; SPECTROSCOPIC PROPERTY; TIME-RESOLVED; WAVELETS;

DYNAMICS; FOURIER TRANSFORMS; METHANOL; SPECTROSCOPIC ANALYSIS; VIBRATIONAL SPECTROSCOPY; WAVELET ANALYSIS; WAVELET TRANSFORMS;

MOLECULAR DYNAMICS;

EID: 79955479391     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.02.007     Document Type: Conference Paper

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