Guided discovery of chemical reaction pathways with imposed activation-Reference-Cited by-同舟云学术

Guided discovery of chemical reaction pathways with imposed activation

Published:2022 Issue:46 Volume:13 Page:13857-13871
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Lavigne Cyrille¹,Gomes Gabe¹²^ORCID,Pollice Robert¹²^ORCID,Aspuru-Guzik Alán¹²³⁴⁵

Affiliation:

1. Department of Computer Science, University of Toronto, 214 College St., Toronto, Ontario, M5T 3A1, Canada

2. Chemical Physics Theory Group, Department of Chemistry, University of Toronto, 80 St George St, Toronto, Ontario, M5S 3H6, Canada

3. Department of Chemical Engineering & Applied Chemistry, University of Toronto, 200 College St., Ontario, M5S 3E5, Canada

4. Department of Materials Science & Engineering, University of Toronto, 184 College St., Ontario, M5S 3E4, Canada

5. Vector Institute for Artificial Intelligence, 661 University Ave Suite 710, Toronto, Ontario, M5G 1M1, Canada

Abstract

Activation of a single user-selected coordinate such as stretching of a bond combined with a constrained conformer search via metadynamics allows chemical reaction pathways and the associated transition structures to be explored comprehensively.

Funder

Defense Advanced Research Projects Agency

Natural Resources Canada

Natural Sciences and Engineering Research Council of Canada

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC05135D

Reference85 articles.

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