Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool. Issue 5 (18th November 2014)

• Record Type: Journal Article
• Authors: Licari, Daniele; Baiardi, Alberto; Biczysko, Malgorzata; Egidi, Franco; Latouche, Camille; Barone, Vincenzo
• Is Part Of: Journal of computational chemistry. Volume 36:Issue 5(2015)
• Page Start: 321
• Page End: 334
• Publication Date: 2014-11-18
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23785
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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. © 2014 Wiley Periodicals, Inc.</p> </abstract>