Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches(461 views) Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Keywords: Cluster Computing, Computation Theory, Molecular Dynamics, Molecular Spectroscopy, Polymer Films, Quantum Theory, Solvents, Water Absorption, Absorption And Emissions, Electronic Transition, Franck-Condon Principle, Inhomogeneous Broadening, Polarizable Continuums, Solvent Reorganization Energy, Vibrational Density Of State, Vibronic Progressions, Density Functional Theory,
Affiliations: *** IBB - CNR ***
Dipartimento di Scienze Chimiche, Università di Napoli Federico II, Complesso Universitario di M.S. Angelo, via Cintia, Napoli, Italy
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, Pisa, Italy
Physical Chemistry, Faculty of Science, University of Málaga, Málaga, Spain
Italian Institute of Technology, IITCRIB Center for Advanced Biomaterials for Healthcare, Largo Barsanti e Matteucci, Napoli, Italy
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Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches