Header

UZH-Logo

Maintenance Infos

Vibrational spectroscopy by means of first-principles molecular dynamics simulations


Ditler, Edward; Luber, Sandra (2022). Vibrational spectroscopy by means of first-principles molecular dynamics simulations. Wiley Interdisciplinary Reviews. Computational Molecular Science, 12(5):e1605.

Abstract

Vibrational spectroscopy is one of the most important experimental techniques for the characterization of molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain in terms of the structure and dynamics of the studied samples. Computational studies are a crucial tool for helping to understand and predict experimental results. Molecular dynamics simulations have emerged as an attractive method for the simulation of vibrational spectra because they explicitly treat the vibrational motion present in the compound under study, in particular in large and condensed systems, subject to complex intramolecular and intermolecular interactions. In this context, first-principles molecular dynamics (FPMD) has been proven to provide an accurate realistic description of many compounds. This review article summarizes the field of vibrational spectroscopy by means of FPDM and highlights recent advances made such as the simulation of Infrared, vibrational circular dichroism, Raman, Raman optical activity, sum frequency generation, and nonlinear spectroscopies.

Abstract

Vibrational spectroscopy is one of the most important experimental techniques for the characterization of molecules and materials. Spectroscopic signatures retrieved in experiments are not always easy to explain in terms of the structure and dynamics of the studied samples. Computational studies are a crucial tool for helping to understand and predict experimental results. Molecular dynamics simulations have emerged as an attractive method for the simulation of vibrational spectra because they explicitly treat the vibrational motion present in the compound under study, in particular in large and condensed systems, subject to complex intramolecular and intermolecular interactions. In this context, first-principles molecular dynamics (FPMD) has been proven to provide an accurate realistic description of many compounds. This review article summarizes the field of vibrational spectroscopy by means of FPDM and highlights recent advances made such as the simulation of Infrared, vibrational circular dichroism, Raman, Raman optical activity, sum frequency generation, and nonlinear spectroscopies.

Statistics

Citations

Dimensions.ai Metrics
33 citations in Web of Science®
30 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

48 downloads since deposited on 05 Jan 2023
29 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Life Sciences > Biochemistry
Physical Sciences > Computer Science Applications
Physical Sciences > Physical and Theoretical Chemistry
Physical Sciences > Computational Mathematics
Physical Sciences > Materials Chemistry
Uncontrolled Keywords:Materials Chemistry, Computational Mathematics, Physical and Theoretical Chemistry, Computer Science Applications, Biochemistry
Language:English
Date:1 September 2022
Deposited On:05 Jan 2023 12:57
Last Modified:28 Apr 2024 01:42
Publisher:Wiley-Blackwell Publishing, Inc.
ISSN:1759-0876
OA Status:Hybrid
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1002/wcms.1605
  • Content: Published Version
  • Licence: Creative Commons: Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)