Spectroscopic techniques are valuable tools for understandingthe structure and dynamics of complex systems, such as biomolecules or nanomaterials. Most of the current research is devotedto the development of new experimental techniques forimproving the intrinsic resolution of different spectra. However,the subtle interplay of several different effects acting at differentlength and time scales still makes the interpretation andanalysis of such spectra a very difficult task. In this respect,computational spectroscopy is becoming a needful and versatiletool for the assignment and interpretation of experimentalspectra. It is in fact possible nowadays to model with relativelyhigh accuracy the physical–chemical properties of complexmolecules in different environments, and to link spectroscopicevidence directly to the structural and dynamical properties ofoptically or magnetically active solvated probes. In this Review,significant steps toward the simulation of entire spectra in condensedphases are presented together with some basic aspectsof computational spectroscopy, which highlight how intramolecularand intermolecular degrees of freedom influenceseveral spectroscopic parameters.

Environmental Effects in Computational Chemistry: Accuracy and Interpretations / Pedone, Alfonso; M., Biczysko; V., Barone. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - ELETTRONICO. - 11:9(2010), pp. 1812-1832. [10.1002/cphc.200900976]

Environmental Effects in Computational Chemistry: Accuracy and Interpretations.

PEDONE, Alfonso;
2010

Abstract

Spectroscopic techniques are valuable tools for understandingthe structure and dynamics of complex systems, such as biomolecules or nanomaterials. Most of the current research is devotedto the development of new experimental techniques forimproving the intrinsic resolution of different spectra. However,the subtle interplay of several different effects acting at differentlength and time scales still makes the interpretation andanalysis of such spectra a very difficult task. In this respect,computational spectroscopy is becoming a needful and versatiletool for the assignment and interpretation of experimentalspectra. It is in fact possible nowadays to model with relativelyhigh accuracy the physical–chemical properties of complexmolecules in different environments, and to link spectroscopicevidence directly to the structural and dynamical properties ofoptically or magnetically active solvated probes. In this Review,significant steps toward the simulation of entire spectra in condensedphases are presented together with some basic aspectsof computational spectroscopy, which highlight how intramolecularand intermolecular degrees of freedom influenceseveral spectroscopic parameters.
2010
11
9
1812
1832
Environmental Effects in Computational Chemistry: Accuracy and Interpretations / Pedone, Alfonso; M., Biczysko; V., Barone. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - ELETTRONICO. - 11:9(2010), pp. 1812-1832. [10.1002/cphc.200900976]
Pedone, Alfonso; M., Biczysko; V., Barone
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/648467
Citazioni
  • ???jsp.display-item.citation.pmc??? 8
  • Scopus 70
  • ???jsp.display-item.citation.isi??? 69
social impact