http://www.cnr.it/ontology/cnr/individuo/prodotto/ID194253
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments (Articolo in rivista)
- Type
- Label
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments (Articolo in rivista) (literal)
- Anno
- 2012-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/C2CP41006K (literal)
- Alternative label
Barone, Vincenzo; Baiardi, Alberto; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Lipparini, Filippo (2012)
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
in PCCP. Physical chemistry chemical physics (Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Barone, Vincenzo; Baiardi, Alberto; Biczysko, Malgorzata; Bloino, Julien; Cappelli, Chiara; Lipparini, Filippo (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
- http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp41006k (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Scuola Normale Superiore and INSTM M3-Village, piazza dei Cavalieri 7, I-56126 Pisa (Italy); Center for Nanotechnology Innovation @NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, I-56127 Pisa (Italy); Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca CNR, via G. Moruzzi 1, I-56124 Pisa(Italy); Dipartimento di Chimica e Chimica Industriale, Universita' di Pisa, via Risorgimento, 35 I-56126 Pisa (Italy) (literal)
- Titolo
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments (literal)
- Abstract
- Despite impressive advances of computational spectroscopy, a robust and user-friendly multi-frequency virtual spectrometer is not yet available. This contribution summarises ongoing efforts in our research group toward the implementation and validation of such a tool with special reference to the building blocks of biomolecules in their natural environment. Our integrated computational tool allows the computation of several kinds of spectra, including vibrational (e. g. IR, VCD), electronic (e. g. absorption, emission, ECD) as well as magnetic resonance (e. g. ESR, NMR) for both closed- and open-shell systems in vacuo and in condensed phases, and includes facilities for drawing, comparing, and modifying all the computed spectra. A number of test cases involving a combination of different spectroscopic ranges will be discussed in order to point out strengths, limitations, and ongoing developments of our research plan. (literal)
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- Autore CNR
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