Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories-Reference-Cited by-同舟云学术

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Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Published:2024-08-22 Issue:17 Volume:20 Page:7416-7429
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Iyer Gopal R.¹^ORCID,Whelpley Noah¹,Tiihonen Juha²^ORCID,Kent Paul R. C.³^ORCID,Krogel Jaron T.⁴^ORCID,Rubenstein Brenda M.¹^ORCID

Affiliation:

1. Department of Chemistry, Brown University, Providence, Rhode Island 02912, United States

2. Department of Physics, Nanoscience Center, University of Jyväskylä, Jyväskylä 40014, Finland

3. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

4. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States

Funder

Air Force Office of Scientific Research

Brown University

UT-Battelle

Materials Sciences and Engineering Division

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00214

Reference70 articles.

1. On the Choice of the Ab Initio Level of Theory for Potential Energy Surface Developments

2. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

3. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

4. Geometry optimization

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