Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface-Reference-Cited by-同舟云学术

Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface

Published:2023-12-28 Issue:1 Volume:20 Page:155-163
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Schmerwitz Yorick L. A.¹²^ORCID,Ásgeirsson Vilhjálmur¹,Jónsson Hannes¹^ORCID

Affiliation:

1. Science Institute and Faculty of Physical Sciences, University of Iceland VR-III, Reykjavík 107, Iceland

2. Institut für Physikalische und Theoretische Chemie, Fakultät für Chemie und Pharmazie, Julius-Maximilians-Universität Würzburg, Emil-Fischer-Straße 42, Würzburg D-97074, Germany

Funder

H?sk?li ?slands

Erasmus+

Horizon 2020 Framework Programme

Icelandic Research Fund

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01111

Reference29 articles.

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4. Ásgeirsson, V.; Jónsson, H. Handbook of Materials Modeling: Methods: Theory and Modeling; Andreoni, W., Yip, S., Eds. Springer International Publishing: Cham, 2020; pp 689–714.

5. Reversible work transition state theory: application to dissociative adsorption of hydrogen

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2. Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface;Journal of Chemical Theory and Computation;2023-12-28