(TD-)DFT calculation of vibrational and vibronic spectra of riboflavin in solution

Journal of Physical Chemistry B

Volumn 114, Issue 33, 2010, Pages 10826-10834

  Klaumünzer, Bastian ^a   Kröner, Dominik ^a   Saalfrank, Peter ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHROMOPHORES; COENZYMES; CONTINUUM MECHANICS; EMISSION SPECTROSCOPY; PHOTOEXCITATION; TIME DOMAIN ANALYSIS;

ANALYSIS TOOLS; BIOLOGICAL FUNCTIONS; CONDUCTOR LIKE SCREENING MODELS; DFT CALCULATION; DOUBLE BOND CHARACTER; ELECTRONIC GROUND; ELECTRONIC SPECTRUM; FINE STRUCTURES; FREQUENCY AND TIME DOMAINS; PARENT MOLECULES; PHOTOPHYSICS; POLAR REGIONS; POLARIZABLE CONTINUUM MODEL; QUANTUM CHEMICAL; REVERSE PROCESS; RING SYSTEMS; SINGLET EXCITED STATE; SOLVENT EFFECTS; TIME-DEPENDENT; VIBRATIONAL AND ELECTRONIC SPECTRA; VIBRONIC EFFECT; VIBRONIC EMISSION SPECTRA; VIBRONIC SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 77955856310     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp100642c     Document Type: Article

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