Dynamics of lennard-jones clusters: A characterization of the activation-relaxation technique
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsUniversal structural parameter to quantitatively predict metallic glass properties.Energy landscapes of the monomer and dimer of the Alzheimer's peptide Abeta(1-28).Elucidating the ensemble of functionally-relevant transitions in protein systems with a robotics-inspired method.Locating landmarks on high-dimensional free energy surfaces.The OPEP protein model: from single molecules, amyloid formation, crowding and hydrodynamics to DNA/RNA systemsComputational simulations of the early steps of protein aggregation.Sampling the self-assembly pathways of KFFE hexamers.The kinetic Monte Carlo method as a way to solve the master equation for interstellar grain chemistry.The conformations of the amyloid-beta (21-30) fragment can be described by three families in solution.Methods for finding transition states on reduced potential energy surfaces.Efficient softest mode finding in transition states calculations.Dynamical dimer method for the determination of transition states with ab initio molecular dynamics.Methods to locate saddle points in complex landscapes.Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems.Strain-driven diffusion process during silicon oxidation investigated by coupling density functional theory and activation relaxation technique.Mode-tracking based stationary-point optimization.Dynamical integration of a Markovian web: a first passage time approach.Investigation of transition States in bulk and freestanding film polymer glasses.An automated nudged elastic band method.Unification of algorithms for minimum mode optimization.Basin constrained κ-dimer method for saddle point finding.Molecular dynamics saddle search adaptive kinetic Monte Carlo.Biased gradient squared descent saddle point finding method.Achieving optimum hydrogen permeability in PdAg and PdAu alloys.Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method.Long-timescale simulations of diffusion in molecular solids.An off-lattice, self-learning kinetic Monte Carlo method using local environments.Optimized energy landscape exploration using the ab initio based activation-relaxation technique.Large loop conformation sampling using the activation relaxation technique, ART-nouveau method.Influence of confinement on the vibrational density of states and the Boson peak in a polymer glass.Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces.Transition rate prefactors for systems of many degrees of freedom.Optimization methods for finding minimum energy paths.On the potential energy landscape of supercooled liquids and glasses.Aggregating the amyloid Abeta(11-25) peptide into a four-stranded beta-sheet structure.Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-upsDiffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique methodStrain effects and intermixing at the Si surface: Importance of long-range elastic corrections in first-principles calculationsUnderstanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study
P2860
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P2860
Dynamics of lennard-jones clusters: A characterization of the activation-relaxation technique
description
2000 nî lūn-bûn
@nan
2000 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2000 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2000年の論文
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2000年学术文章
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2000年学术文章
@zh-cn
2000年学术文章
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2000年学术文章
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2000年学术文章
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2000年學術文章
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name
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@ast
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@en
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@nl
type
label
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@ast
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@en
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@nl
prefLabel
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@ast
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@en
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@nl
P2860
P921
P3181
P356
P1433
P1476
Dynamics of lennard-jones clus ...... ctivation-relaxation technique
@en
P2093
P2860
P304
P3181
P356
10.1103/PHYSREVE.62.7723
P407
P433
P577
2000-12-01T00:00:00Z
P698
P818
cond-mat/0006042