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Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. (2021)

First Author: Chantreau Majerus R

Attributed to: Accelerating catalyst design using reaction-path data mining funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1063/5.0064685

PubMed Identifier: 34852478

Publication URI: http://europepmc.org/abstract/MED/34852478

Type: Journal Article/Review

Volume: 155

Parent Publication: The Journal of chemical physics

Issue: 20

ISSN: 0021-9606