Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following-Reference-Cited by-同舟云学术

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Published:2021-07-18 Issue:8 Volume:17 Page:4929-4945
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ásgeirsson Vilhjálmur¹^ORCID,Birgisson Benedikt Orri¹,Bjornsson Ragnar²^ORCID,Becker Ute³,Neese Frank³^ORCID,Riplinger Christoph⁴,Jónsson Hannes¹^ORCID

Affiliation:

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

2. Max-Planck-Institute for Chemical Energy Conversion, Mülheim an der Ruhr 45470, Germany

3. Max-Planck-Institute for Kohlenforschung, Mülheim an der Ruhr 45470, Germany

4. FaccTs GmbH, Rolandstrasse 67, 50677 Cologne, Germany

Funder

H??sk??li ??slands

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.1c00462

Reference76 articles.

1. The transition state method

2. Frequency factors and isotope effects in solid state rate processes

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

4. Nudged elastic band method for finding minimum energy paths of transitions

5. Exploring Potential Energy Surfaces with Saddle Point Searches

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