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Issue 36, 2012
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Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

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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.

Graphical abstract: Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

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Publication details

The article was received on 29 Mar 2012, accepted on 11 Jun 2012 and first published on 13 Jun 2012


Article type: Perspective
DOI: 10.1039/C2CP41006K
Citation: Phys. Chem. Chem. Phys., 2012,14, 12404-12422
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    Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments

    V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli and F. Lipparini, Phys. Chem. Chem. Phys., 2012, 14, 12404
    DOI: 10.1039/C2CP41006K

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