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Document type:
Journal Article 
Author(s):
Nikodem, A.; Matveev, A. V.; Zheng, B. X.; Rosch, N. 
Title:
Efficient Two-Step Procedures for Locating Transition States of Surface Reactions 
Abstract:
Using various two-step strategies, we examined how to accurately locate transition states (TS) of reactions using the example of eight reactions at metal surfaces with 14-33 moving atoms. These procedures combined four pathfinding methods for locating approximate TS structures (nudged elastic band, standard string, climbing image string, and searching string, using a conjugate gradient or a modified steepest-descent method for optimization and two types of coordinate systems) with subsequent loc...    »
 
Congress title:
ISI Document Delivery No.: 068PM Times Cited: 0 Cited Reference Count: 58 Nikodem, Astrid Matveev, Alexei V. Zheng, Bo-Xiao Roesch, Notker Fonds der Chemischen Industrie (Germany) We thank Cheng-Chau Chiu, Duygu Basaran, and Zhi-Jian Zhao for their help with setting up the test systems. We are grateful to Sven Kruger for numerous discussions. A.N. acknowledges the hospitality of the colleagues at the Quantum Chemistry Laboratory of the Institute of Chemistry and Chemical Technology in Krasnoyars...    »
 
Journal title:
Journal of Chemical Theory and Computation 
Year:
2013 
Journal volume:
Journal issue:
Pages contribution:
588-599 
Fulltext / DOI: