Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 36, Issue 5, Pages 321-334Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.23785
Keywords
electronic spectroscopy; vibrational spectroscopy; vibronic spectroscopy; graphical user interface; virtual multifrequency spectrometer
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Funding
- European Union [ERC-2012-AdG-320951-DREAMS]
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This article presents the setup and implementation of a graphical user interface (VMS-Draw) for a virtual multifrequency spectrometer. Special attention is paid to ease of use, generality and robustness for a panel of spectroscopic techniques and quantum mechanical approaches. Depending on the kind of data to be analyzed, VMS-Draw produces different types of graphical representations, including two-dimensional or three-dimesional (3D) plots, bar charts, or heat maps. Among other integrated features, one may quote the convolution of stick spectra to obtain realistic line-shapes. It is also possible to analyze and visualize, together with the structure, the molecular orbitals and/or the vibrational motions of molecular systems thanks to 3D interactive tools. On these grounds, VMS-Draw could represent a useful additional tool for spectroscopic studies integrating measurements and computer simulations. (c) 2014 Wiley Periodicals, Inc.
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