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Open Access Dynamic ab initio Methods for Vibrational Spectroscopy

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This article is Open Access under the terms of the Creative Commons CC BY-NC-ND licence.

Our group focuses on the development of computational methods derived from quantum mechanics and their application to a variety of challenging systems ranging from (bio-)molecules over coordination compounds to solar light-driven processes. In this review, we describe our recent activities for accurate calculation of spectroscopic properties. Emphasis is put on forefront methods for vibrational spectroscopy, in particular with respect to condensed phase systems, based on ab initio molecular dynamics. This approach has several advantages compared to standard static approaches and proven to be a highly valuable tool for in-depth analysis of complex systems.
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Keywords: CHIRALITY; DENSITY FUNCTIONAL THEORY; INTERFACE; MOLECULAR DYNAMICS; SPECTROSCOPY

Document Type: Research Article

Affiliations: Department of Chemistry C University of Zurich Winterthurerstrasse 190, CH-8057 Zurich;, Email: [email protected]

Publication date: May 1, 2018

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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