AutoMeKin2021 : An open‐source program for automated reaction discovery-Reference-Cited by-同舟云学术

AutoMeKin2021 : An open‐source program for automated reaction discovery

Published:2021-08-13 Issue:28 Volume:42 Page:2036-2048
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Martínez‐Núñez Emilio¹^ORCID,Barnes George L.²,Glowacki David R.³,Kopec Sabine⁴,Peláez Daniel⁴^ORCID,Rodríguez Aurelio⁵,Rodríguez‐Fernández Roberto¹,Shannon Robin J.³,Stewart James J. P.⁶,Tahoces Pablo G.⁷,Vazquez Saulo A.¹

Affiliation:

1. Department of Physical Chemistry University of Santiago de Compostela Santiago de Compostela Spain

2. Department of Chemistry and Biochemistry, Siena College Loudonville New York USA

3. Centre for Computational Chemistry, School of Chemistry University of Bristol Bristol UK

4. Institut de Sciences Moléculaires d'Orsay UMR 8214, Université Paris‐Sud ‐ Université Paris‐Saclay Orsay France

5. Galicia Supercomputing Center (CESGA) Santiago de Compostela Spain

6. Stewart Computational Chemistry Colorado Springs Colorado USA

7. Department of Electronics and Computer Science University of Santiago de Compostela Santiago de Compostela Spain

Funder

Ministerio de Ciencia e Innovación

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26734

Reference115 articles.

1. Geometry optimization

2. Exploring potential energy surfaces with transition state calculations

3. Gradient extremals and steepest descent lines on potential energy surfaces

4. Use of an eigenmode method to locate the stationary points on the potential energy surfaces of selected argon and water clusters

5. Transition state structures and reaction profiles from constrained optimization procedure. Implementation in the framework of density functional theory

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