Automated Transition State Search and Its Application to Diverse Types of Organic Reactions-Reference-Cited by-同舟云学术

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

Published:2017-10-17 Issue:11 Volume:13 Page:5780-5797
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jacobson Leif D.¹,Bochevarov Art D.¹^ORCID,Watson Mark A.¹,Hughes Thomas F.¹,Rinaldo David²,Ehrlich Stephan²,Steinbrecher Thomas B.²,Vaitheeswaran S.³,Philipp Dean M.⁴,Halls Mathew D.⁵,Friesner Richard A.⁶

Affiliation:

1. Schrödinger, Inc., 120 West 45th St., New York, New York 10036, United States

2. Schrödinger GmbH, Dynamostrasse 13, D-68165 Mannheim, Germany

3. Schrödinger, Inc., 222 Third St., Suite 2230, Cambridge, Massachusetts 02142, United States

4. Schrödinger, Inc., 101 SW Main St., Suite 1300, Portland, Oregon 97204, United States

5. Schrödinger, Inc., 5820 Oberlin Dr., Suite 203, San Diego, California 92121, United States

6. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00764

Reference101 articles.

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

2. Direct Observation of the Transition State

3. Experimental Geometry of the Epoxidation Transition State

4. Probing the transition state region in catalytic CO oxidation on Ru

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