Implementation of a graphical user interface for the virtual multifrequency spectrometer : The VMS-Draw tool
Copyright © 2014 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 36(2015), 5 vom: 15. Feb., Seite 321-34 |
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| Auteur principal: | |
| Autres auteurs: | , , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2015
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article electronic spectroscopy graphical user interface vibrational spectroscopy vibronic spectroscopy virtual multifrequency spectrometer |
| Résumé: | Copyright © 2014 Wiley Periodicals, Inc. 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 |
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| Description: | Date Completed 21.05.2015 Date Revised 27.01.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23785 |