Machine learning molecular dynamics for the simulation of infrared spectra-Reference-Cited by-同舟云学术

Machine learning molecular dynamics for the simulation of infrared spectra

Published:2017 Issue:10 Volume:8 Page:6924-6935
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Gastegger Michael¹²³⁴⁵,Behler Jörg⁶⁷⁸⁹¹⁰^ORCID,Marquetand Philipp¹²³⁴⁵^ORCID

Affiliation:

1. University of Vienna

2. Faculty of Chemistry

3. Institute of Theoretical Chemistry

4. 1090 Vienna

5. Austria

6. Universität Göttingen

7. Institut für Physikalische Chemie

8. Theoretische Chemie

9. 37077 Göttingen

10. Germany

Abstract

Artificial neural networks are combined with molecular dynamics to simulate molecular infrared spectra including anharmonicities and temperature effects.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/SC/C7SC02267K

Reference73 articles.

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