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Dynamic ab initio Methods for Vibrational Spectroscopy


Luber, Sandra (2018). Dynamic ab initio Methods for Vibrational Spectroscopy. CHIMIA International Journal for Chemistry, 72(5):328-332.

Abstract

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.

Abstract

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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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:30 May 2018
Deposited On:14 Feb 2019 14:35
Last Modified:25 Sep 2019 00:07
Publisher:Swiss Chemical Society
ISSN:0009-4293
Additional Information:Copyright ©Swiss Chemical Society: CHIMIA International Journal for Chemistry, 72(5):328-332
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.2533/chimia.2018.328
Project Information:
  • : FunderSwiss National Science Foundation
  • : Grant IDPP00P2 170667
  • : Project Title
  • : Fundere University Research Priority Program
  • : Grant ID
  • : Project TitleLightChEC

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