Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution(656 views) Santoro F, Lami A, Improta R, Barone V
Keywords: Absorption Spectra, Computation Theory, Cyclohexane, Density Functional Theory, Electronic States, Spectrum Analyzers, Duschinsky Rotation, Gas Phase, Optical Spectra, Phosphorescence Spectrum, Thermal Excitation, Vibration Analysis, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Stilbene Derivative, Unclassified Drug, Article, Chemical Model, Chemical Structure, Chemistry, Computer Simulation, Conformation, Methodology, Phase Transition, Solution And Solubility, Spectroscopy, Temperature, Heterocyclic Compounds With 4 Or More Rings, Molecular, Molecular Conformation, Spectrum Analysis,
Affiliations: *** IBB - CNR ***
Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, INSTM, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, I-80134 Napoli, Italy
References: Not available.
Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I * Copper(II) complexes of rat amylin fragments(517 views) Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721. Impact Factor:3.838 ViewExport to BibTeXExport to EndNote