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Dokumenttyp:
Journal Article 
Autor(en):
Chaffey-Millar, H.; Nikodem, A.; Matveev, A. V.; Kruger, S.; Rosch, N. 
Titel:
Improving Upon String Methods for Transition State Discovery 
Abstract:
Transition state discovery via application of string methods has been researched on two fronts. The first front involves development of a new string method, named the Searching String method, while the second one aims at estimating transition states from a cliscretized reaction path. The Searching String method has been benchmarked against a number of previously existing string methods and the Nudged Elastic Band method. The developed methods have led to a reduction in the number of gradient cal...    »
 
Kongresstitel:
ISI Document Delivery No.: 890JT Times Cited: 7 Cited Reference Count: 42 Chaffey-Millar, Hugh Nikodem, Astrid Matveev, Alexei V. Krueger, Sven Roesch, Notker Alexander von Humboldt Foundation; International Graduate School of Science and Engineering at Technische Universitat Munchen; Bundesministerium fur Wirtschaft und Technologie [02E10186]; Fonds der Chemischen Industrie H.C.-M. acknowledges a postdoctoral grant from the Alexander von Humboldt Foundation. A.N. is grateful for support by t...    »
 
Zeitschriftentitel:
Journal of Chemical Theory and Computation 
Jahr:
2012 
Band / Volume:
Heft / Issue:
Seitenangaben Beitrag:
777-786