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Excited state properties of sizable molecules in solution: From structure to reactivity (40 views)

Santoro F, Barone V, Benzi C, Improta R

Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.

Abstract
We review some recent advances in quantum mechanical methods devised specifically for the study of excited electronic state of large size molecules in solution. The adopted theoretical/computational framework is rooted in the density functional theory (DFT) and its time-dependent extension (TD-DFT) for the characterization of ground and excited states, in the polarizable continuum model (PCM) for the treatment of bulk solvent effects, and in time-dependent quantum mechanical methods for chemical dynamics. Selected applications to the simulation of absorption spectra, to the interpretation of time-resolved experiments, and to the computation of dissociative electron transfer rates are presented and discussed. © Springer-Verlag 2007.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto per i Processi Chimico-Fisici, CNR, Area della Ric. del Via Moruzzi, 1, Pisa 56124, Italy

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, Napoli 80126, Italy

Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, Napoli 80134, Italy

Details ▼
Impact factor: 2.143, 5-year impact factor: 3.078

Paper type: Journal Article,

Keywords: Dynamics, Excited States, Quantum Mechanical Calculations, Solution, Time-Dependent Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247564646&partnerID=40&md5=88732cae510358b1657ab8dbcb7f0e59

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5 Records (5 excluding Abstracts and Conferences).
Total impact factor: 49.837 (49.837 excluding Abstracts and Conferences).
Total 5-year impact factor: 49.38 (49.38 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] DYNAMICS AND [btitle, keywords, abstract] EXCITED AND [btitle, keywords, abstract] STATES AND [btitle, keywords, abstract] QUANTUM AND [btitle, keywords, abstract] MECHANICAL AND [btitle, keywords, abstract] CALCULATIONS AND [btitle, keywords, abstract] SOLUTION)) AND NOT [id] = 9303



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