منابع مشابه
Kinetic activation-relaxation technique.
We present a detailed description of the kinetic activation-relaxation technique (k-ART), an off-lattice, self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search. Combining a topological classification for local environments and event generation with ART nouveau, an efficient unbiased sampling method for finding transition states, k-ART can be applied to complex materials...
متن کاملDiffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method
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متن کاملSampling activated mechanisms in proteins with the activation-relaxation technique.
The activated dynamics of proteins occur on time scales of milliseconds and longer. Standard all-atom molecular dynamics simulations are limited to much shorter times, of the order of tens of nanoseconds. Therefore, many activated mechanisms that are crucial for long-time dynamics will not be observed in such molecular dynamics simulation; different methods are required. Here, we describe in de...
متن کاملArsenate and Chromate Retention Mechanisms on Goethite. 2. Kinetic Evaluation Using a Pressure-Jump Relaxation Technique
Department of Plants, Soils, and Biometeorology, Utah State University, Logan, Utah 84322-4820, Department of Agronomy, Louisiana Agricultural Experiment Station, Louisiana State University Agricultural Center, Baton Rouge, Louisiana 70803-2110, Department of Plant and Soil Sciences, University of Delaware, Newark, Delaware 19717-1303, USDA-ARS, U.S. Salinity Laboratory, 450 Big Springs Road, R...
متن کاملArsenate and Chromate Retention Mechanisms on Goethite. 2. Kinetic Evaluation Using a Pressure-Jump Relaxation Technique
Department of Plants, Soils, and Biometeorology, Utah State University, Logan, Utah 84322-4820, Department of Agronomy, Louisiana Agricultural Experiment Station, Louisiana State University Agricultural Center, Baton Rouge, Louisiana 70803-2110, Department of Plant and Soil Sciences, University of Delaware, Newark, Delaware 19717-1303, USDA-ARS, U.S. Salinity Laboratory, 450 Big Springs Road, R...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2011
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.84.046704