Improved Predictor–Corrector Integrators For Evaluating Reaction Path Curvature-Reference-Cited by-同舟云学术

Improved Predictor–Corrector Integrators For Evaluating Reaction Path Curvature

Published:2013-02-06 Issue:3 Volume:9 Page:1481-1488
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hratchian Hrant P.¹,Kraka Elfi²

Affiliation:

1. Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, United States

2. Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas 75275, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct301021y

Reference57 articles.

1. The Activated Complex in Chemical Reactions

2. Some applications of the transition state method to the calculation of reaction velocities, especially in solution

3. The path of chemical reactions - the IRC approach

4. Geometry optimization

5. Hratchian, H. P.; Schlegel, H. B.InTheory and Applications of Computational Chemistry: The First Forty Years;Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.Elsevier:Amsterdam, 2005; pp195–249.

Cited by 27 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. New insight into atomic-level interpretation of interactions in molecules and reacting systems;Physical Chemistry Chemical Physics;2023

2. Reaction mechanism – explored with the unified reaction valley approach;Chemical Communications;2023

3. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach;Chemical Reactivity;2023

4. URVA and Local Mode Analysis of an Iridium Pincer Complex Efficiently Catalyzing the Hydrogenation of Carbon Dioxide;Inorganics;2022-12-01

5. Mechanistic Details of the Sharpless Epoxidation of Allylic Alcohols—A Combined URVA and Local Mode Study;Catalysts;2022-07-18