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Cover Image, Volume 36, Issue 5
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23848
Subject(s) - computer science , graphical user interface , robustness (evolution) , citation , information retrieval , computation , visualization , cover (algebra) , computer graphics (images) , world wide web , algorithm , artificial intelligence , programming language , chemistry , mechanical engineering , biochemistry , engineering , gene
A graphical user interface (VMS‐Draw) for a virtualmultifrequency spectrometer provides user‐friendly access to the latest developments of computational spectroscopy. Also appropriate for nonspecialists, Daniele Licari, Alberto Baiardi, Malgorzata Biczysko, Franco Egidi, Camille Latouche, and Vincenzo Barone report on page 321 (DOI: 10.1002/jcc.23785 ) that VMS‐Draw produces various graphical representations, offering invaluable aid in organizing and clearly presenting the information produced by computations. Special attention is paid to ease of use, generality, and robustness for a panel of spectroscopic techniques and quantum mechanical approaches. Among other integrated features, one may quote the visualization and analysis of vibrationally resolved electronic or anharmonic vibrational spectra, including convolution of stick spectra, to obtain realistic line‐shapes.