A harmonic approximation of intramolecular vibrations in a mixed quantum-classical methodology: Linear absorbance of a dissolved Pheophorbid-a molecule as an example

Chemical Physics

Volumn 377, Issue 1-3, 2010, Pages 10-14

  Megow, Jörg ^a   Kulesza, Alexander ^a   Qu, Zheng Wang ^a   Ronneberg, Thomas ^a   Bonačić Koutecký, Vlasta ^a   May, Volkhard ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

DFT calculations; Harmonic approximation; MD simulations; Mixed quantum classical approach; Pheophorbid a; Solvent solute coupling

Indexed keywords

EID: 77956127654     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.08.008     Document Type: Article

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