ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations-Reference-Cited by-同舟云学术

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ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations

Published:2020 Issue:2 Volume:22 Page:683-691
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zeng Jinzhe¹²³⁴⁵^ORCID,Cao Liqun¹²³⁴⁵^ORCID,Chin Chih-Hao¹²³⁴⁵^ORCID,Ren Haisheng⁶⁷⁸⁵^ORCID,Zhang John Z. H.¹²³⁴⁵^ORCID,Zhu Tong¹²³⁴⁵^ORCID

Affiliation:

1. Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development

2. School of Chemistry and Molecular Engineering

3. East China Normal University

4. Shanghai

5. China

6. School of Chemical Engineering

7. Sichuan University

8. Chengdu 610065

Abstract

The ReacNetGenerator program can automatically extract reaction information from the reactive MD trajectory and construct reaction networks.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05091D

Reference37 articles.

1. Discovering chemistry with an ab initio nanoreactor

2. Automated Discovery and Refinement of Reactive Molecular Dynamics Pathways

3. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

4. ReaxFF: A Reactive Force Field for Hydrocarbons

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