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 local refinement by two dimer methods. The dimer-Lanczos variant designed for this study required on average 20     «

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...     »

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 Krasnoyarsk, Russian Federation, as well as generous support of the Munich Centre of Advanced Computing and the International Graduate School of Science and Engineering, both at Technische Universitat Munchen. The work of N.R. is supported by Fonds der Chemischen Industrie (Germany). We also acknowledge generous computing resources at Leibniz Rechenzentrum Munchen. 0 Amer chemical soc Washington     «

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...     »