Active learning accelerates ab initio molecular dynamics on reactive energy surfaces-Reference-Cited by-同舟云学术

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Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

Published:2021-03 Issue:3 Volume:7 Page:738-751
ISSN:2451-9294
Container-title:Chem
language:en
Short-container-title:Chem

Author:

Ang Shi Jun,Wang Wujie,Schwalbe-Koda Daniel,Axelrod Simon,Gómez-Bombarelli Rafael

Funder

Toyota Research Institute

Agency for Science, Technology and Research

Defense Advanced Research Projects Agency

Publisher

Elsevier BV

Subject

Materials Chemistry,Biochemistry (medical),General Chemical Engineering,Environmental Chemistry,Biochemistry,General Chemistry

Reference62 articles.

1. Post-transition state bifurcations gain momentum – current state of the field;Hare;Pure Appl. Chem.,2017

2. Dynamic intermediates in the radical cation Diels-alder cycloaddition: lifetime and suprafacial stereoselectivity;Tan;Org. Lett.,2018

3. Mechanisms and dynamics of reactions involving entropic intermediates;Yang;Trends Chem.,2019

4. Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition;Yang;Proc. Natl. Acad. Sci. USA,2018

5. SAM-dependent enzyme-catalysed pericyclic reactions in natural product biosynthesis;Ohashi;Nature,2017

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