Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space-Reference-Cited by-同舟云学术

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Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space

Published:2018-07-25 Issue:9 Volume:14 Page:4541-4552
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shannon Robin J.¹²^ORCID,Amabilino Silvia²,O’Connor Mike²³,Shalishilin Dmitrii V.⁴^ORCID,Glowacki David R.¹²³

Affiliation:

1. Mechanical Engineering, Stanford University, Stanford, California 94305, United States

2. School of Chemistry, University of Bristol, Bristol BS8 1TS, U.K.

3. Department of Computer Science, University of Bristol, Bristol BS8 1UB, U.K.

4. School of Chemistry, University of Leeds, Leeds LS2 9JT, U.K.

Funder

Engineering and Physical Sciences Research Council

Royal Society

Air Force Office of Scientific Research

Royal Society of Chemistry

Interactive Scientific Ltd

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00515

Reference56 articles.

1. Molecular dynamics simulations of biomolecules

2. AB INITIO DYNAMICS OF SURFACE CHEMISTRY

3. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

4. Predicting Rare Events in Molecular Dynamics

5. Characterization of Rare Events in Molecular Dynamics

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