Dynamic ab initio Methods for Vibrational Spectroscopy
Keywords:Chirality, Density functional theory, Interface, Molecular dynamics, Spectroscopy
AbstractOur 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.
How to Cite
S. Luber, Chimia 2018, 72, 328, DOI: 10.2533/chimia.2018.328.
Copyright (c) 2018 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.