Automating the IRC‐Analysis within Eyringpy-Reference-Cited by-同舟云学术

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Automating the IRC‐Analysis within Eyringpy

Published:2021-05-08 Issue:16 Volume:121 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Quintal Alan¹,Dzib Eugenia¹,Ortíz‐Chi Filiberto²,Jaque Pablo³,Restrepo Albeiro⁴,Merino Gabriel¹^ORCID

Affiliation:

1. Departamento de Física Aplicada Centro de Investigación y de Estudios Avanzados Mérida Mexico

2. CONACYT‐Universidad Juárez Autónoma de Tabasco Centro de Investigación de Ciencia y Tecnología Aplicada de Tabasco Cunduacán Mexico

3. Departamento de Química Orgánica y Fisicoquímica, Facultad de Ciencias Químicas y Farmacéuticas Universidad de Chile Santiago Chile

4. Instituto de Química Universidad de Antioquia UdeA Medellín Colombia

Funder

Consejo Nacional de Ciencia y Tecnología

Fondo Nacional de Desarrollo Científico, Tecnológico y de Innovación Tecnológica

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26684

Reference39 articles.

1. Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)

2. Formulation of the reaction coordinate

3. The path of chemical reactions - the IRC approach

4. Eyringpy : A program for computing rate constants in the gas phase and in solution

5. Kudi: A free open-source python library for the analysis of properties along reaction paths

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