Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation
Author:
Affiliation:
1. State Key Laboratory of Structural Analysis for Industrial Equipment, Department of Engineering Mechanics, Faculty of Vehicle Engineering and Mechanics, Dalian University of Technology, Dalian 116024,People’s Republic of China
Funder
111 Project
Key Laboratory Fund of Liaoning Province of China
National Natural Science Foundation of China (NSFC)
Program for New Century Excellent Talents in University (NCET)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference38 articles.
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2. F. Jensen, Introduction to Computational Chemistry (John Wiley & Sons, 2013).
3. G. Henkelman, G. Jóhannesson, and H. Jónsson, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Springer, Netherlands, 2002), pp. 269–302.
4. Finding pathways between distant local minima
5. A chain-of-states acceleration method for the efficient location of minimum energy paths
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