Reprint of "Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases"

TitleReprint of "Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases"
Publication TypeJournal Article
Year of Publication2014
AuthorsBarone, V, Biczysko, M, Bloino, J, Carta, L, Pedone, A
JournalComputational and Theoretical Chemistry
Volume1040-1041
Pagination144–157
ISSN2210271X (ISSN)
KeywordsNanoparticles, PCM, TD-DFT, Time-dependent approaches, Time-independent approaches
Abstract

The main building blocks of a virtual spectrometer aimed at the vis-à-vis comparison between computed and experimental electronic spectra of large-size molecules in condensed phases are shortly analyzed with special attention to stereo-electronic, dynamic and environmental effects. The combined use of time-dependent and time-independent models allows to deal effectively with both high- and low-resolution spectra involving several electronic states at finite temperatures and in different environments ranging from isotropic solutions to surfaces and interiors of nanoparticles. The most salient features of virtual spectrometer are next illustrated by studying absorption and emission spectra of several coumarin derivatives in different environments. © 2014.

URLhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84898984178&partnerID=40&md5=33e1633ac0232c89a18260cc0070ec92 http://www.scopus.com/inward/record.url?eid=2-s2.0-84903819467&partnerID=40&md5=bcd63afb35e3ec7322e889bc7c319ec5
DOI10.1016/j.comptc.2014.05.004