The effect of molecular dynamics sampling on the calculated observable gas-phase structures-Reference-Cited by-同舟云学术

The effect of molecular dynamics sampling on the calculated observable gas-phase structures

Published:2016 Issue:27 Volume:18 Page:18237-18245
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tikhonov Denis S.¹²³⁴⁵^ORCID,Otlyotov Arseniy A.⁶⁷⁸,Rybkin Vladimir V.⁹¹⁰¹¹¹²¹³^ORCID

Affiliation:

1. Universität Bielefeld

2. Lehrstuhl für Anorganische Chemie und Strukturchemie

3. Bielefeld

4. Germany

5. M. V. Lomonosov Moscow State University

6. Ivanovo State University of Chemistry and Technology

7. Ivanovo

8. Russia

9. ETH Zürich

10. Department of Materials

11. CH-8093 Zürich

12. Switzerland

13. G.A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences

Abstract

We evaluate the performance of various ab initio molecular dynamics sampling methods for the calculation of observable gas-phase structures and probe the nuclear quantum effects.

Funder

Deutsche Forschungsgemeinschaft

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/C6CP02973F

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1. Ab initiomolecular-dynamics study of highly nonideal structural and thermodynamic properties of liquid Ni-Al alloys

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3. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

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