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Physical Chemistry Chemical Physics

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Computing vibrational spectra from ab initio molecular dynamics

Corresponding authors
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, D-04103 Leipzig, Germany
E-mail: bkirchner@uni-leipzig.de
Fax: +49 341 9736399
Tel: +49 341 9736401
Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms-Universität, Wegelerstr. 12, D-53115 Bonn, Germany
Phys. Chem. Chem. Phys., 2013,15, 6608-6622

DOI: 10.1039/C3CP44302G
Received 30 Nov 2012, Accepted 22 Jan 2013
First published online 23 Jan 2013

This article is part of themed collection: Bunsentagung 2013: 'Theory meets Spectroscopy'
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