Kinetics of radical-molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods-Reference-Cited by-同舟云学术

Kinetics of radical-molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods

Published:2014-08-21 Issue:28 Volume:35 Page:2019-2026
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Galano Annia¹,Alvarez-Idaboy Juan Raúl²

Affiliation:

1. Departamento de Química; Universidad Autónoma Metropolitana-Iztapalapa; San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340 México D. F. México

2. Departamento de Física y Química Teórica; Facultad de Química; Universidad Nacional Autónoma de México; México DF 04510 México

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference101 articles.

1. Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics

2. Density Functionals with Broad Applicability in Chemistry

3. Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits

4. Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

5. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics

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