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