Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence-Reference-Cited by-同舟云学术

Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence

Published:2022-04-07 Issue:5 Volume:18 Page:2993-3005
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ruttinger Andrew W.¹^ORCID,Sharma Divya²^ORCID,Clancy Paulette²^ORCID

Affiliation:

1. Robert F. Smith School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, United States

2. Department of Chemical and Biomolecular Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, United States

Funder

Cornell University

Natural Sciences and Engineering Research Council of Canada

Whiting School of Engineering, Johns Hopkins University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00926

Reference50 articles.

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2. Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

3. The Activated Complex in Chemical Reactions

4. The theory of absolute reaction rates

5. Henkelman, G.; Jóhannesson, G.; Jónsson, H. In Theoretical in Condensed Phase Chemistry; Schwartz, S. D., Ed. Kluwer Academic Publishers, 2000; Chapter 10, pp 269–302.

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