Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path-Reference-Cited by-同舟云学术

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Published:2021-10-28 Issue:43 Volume:12 Page:10713-10719
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Qin Zhi-Xin¹,Tremblay Matthew²,Hong Xin¹^ORCID,Yang Zhongyue J.²³⁴⁵^ORCID

Affiliation:

1. Center of Chemistry for Frontier Technologies, Department of Chemistry, State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China

2. Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235, United States

3. Center for Structural Biology, Vanderbilt University, Nashville, Tennessee 37235, United States

4. Vanderbilt Institute of Chemical Biology, Vanderbilt University, Nashville, Tennessee 37235, United States

5. Data Science Institute, Vanderbilt University, Nashville, Tennessee 37235, United States

Funder

Department of Chemistry, Vanderbilt University

National Natural Science Foundation of China

National Science Foundation

Fundamental Research Funds for the Central Universities

the State Key Laboratory of Clean Energy Utilization

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c03116

Reference43 articles.

1. Non-equilibrium phenomena and molecular reaction dynamics: mode space, energy space and conformer space

2. Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

3. Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control

4. Entropic Intermediates and Hidden Rate-Limiting Steps in Seemingly Concerted Cycloadditions. Observation, Prediction, and Origin of an Isotope Effect on Recrossing

5. Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A

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