Application of classical simulations for the computation of vibrational properties of free molecules-Reference-Cited by-同舟云学术

Application of classical simulations for the computation of vibrational properties of free molecules

Published:2016 Issue:40 Volume:18 Page:28325-28338
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tikhonov Denis S.¹²³⁴⁵^ORCID,Sharapa Dmitry I.⁶⁷⁸⁹⁴,Schwabedissen Jan¹²³⁴,Rybkin Vladimir V.¹⁰¹¹¹²¹³^ORCID

Affiliation:

1. Universität Bielefeld

2. Lehrstuhl für Anorganische Chemie und Strukturchemie

3. Bielefeld

4. Germany

5. M. V. Lomonosov Moscow State University

6. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials

7. Department Chemie und Pharmazie

8. Friedrich-Alexander-Universität Erlangen-Nürnberg

9. 91052 Erlangen

10. ETH Zurich

11. Department of Materials

12. CH-8093 Zurich

13. Switzerland

Abstract

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling of the intramolecular vibrational motion.

Funder

Deutsche Forschungsgemeinschaft

Swiss National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP05849C

Reference118 articles.

1. A Study of the Methods of Interpretation of Electron‐Diffraction Photographs of Gas Molecules, with Results for Benzene and Carbon Tetrachloride

2. Electron Diffraction by Gas Molecules

3. The Determination of the Molecular Structure of Tetranitromethane by the Electron Diffraction Method

4. G. Herzberg , Infrared and Raman Spectra of Polyatomic Molecules, Krieger Publishing Company, 1945

5. L. Pauling , The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry, Cornell University Press, 1960

Cited by 13 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows;Journal of Chemical Theory and Computation;2024-01-25

2. Regularized weighted sine least-squares spectral analysis for gas electron diffraction data;The Journal of Chemical Physics;2023-11-01

3. Describing nuclear quantum effects in vibrational properties using molecular dynamics with Wigner sampling;Physical Chemistry Chemical Physics;2023

4. Energy-conserving molecular dynamics is not energy conserving;Physical Chemistry Chemical Physics;2023

5. Heavy-Element Reactions Database (HERDB): Relativistic ab Initio Geometries and Energies for Actinide Compounds;Inorganic Chemistry;2020-09-02