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Chemical kinetics / Theoretical chemistry / Kinetic Monte Carlo / Energy / Transition state / Metastability / Metadynamics / Periodic boundary conditions / Protein folding / Chemistry / Computational chemistry / Molecular dynamics


Hindawi Publishing Corporation Journal of Atomic, Molecular, and Optical Physics Volume 2012, Article ID[removed], 14 pages doi:[removed][removed]Review Article
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Document Date: 2014-05-08 04:22:25


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File Size: 4,50 MB

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City

Montr´eal / Article / Doha / Grenoble / /

Company

Bombarded Semiconductor / MM DFT Method PBE LDA / Creative Commons / Hindawi Publishing Corporation / /

Country

Qatar / France / Canada / Wales / /

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Facility

Texas A&M Engineering Building / Since building / /

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low-energy events / high-energy configurations / energy barrier / lowest-energy barrier events / isolated low-energy configurations / low energy / energy level / precise energy barriers / formation energy spectra / high-energy saddle point / symmetric systems / minimum-energy path / different algorithm / lower-energy configurations / energy barriers / saddle point searching algorithms / energy basin / different systems / double-ended saddle search algorithm / appropriate systems / low-dimensional systems / energy minima / particular systems / free-energy barriers / open-ended saddle point search algorithm / energy landscapes / nouveau algorithm / low-energy specific events / saddle-point search / energy difference / update energy barriers / lowest energy / double-ended algorithms / low-energy barriers / large biological systems / energy / potential energy drops / dimensional systems / minimisation algorithm / large systems / saddle point search / chemical reactions / energy minimum / systematic search / local energy-minimum / lowest-energy configuration / energy landscape / minimum energy configuration / local energy minimum / energy refining simulations / similar algorithms / barrier energy / potential energy / lowest parallel energy configuration / local energy landscape / higher energy / lowest-energy barrier present / amorphous systems / defective and disordered systems / saddle-point searching algorithms / chemical / adjacent local energy minimum / zero energy / minimum-energy / energy landscape indicative / /

Organization

Succursale Centre / Nanosciences Foundation / Texas A&M at Qatar / /

Person

Jan Petter Hansen / Normand Mousseau / /

Position

Academic Editor / representative / /

Product

Journal / Lanczos / iRiver H10 Portable Audio Device / /

ProvinceOrState

Quebec / /

Technology

Lanczos algorithm / atomistic KMC algorithm / 40 processors / saddle point searching algorithms / saddle-point searching algorithms / different algorithm / open-ended saddle point search algorithm / open-ended algorithm / Metropolis algorithm / kinetic Monte Carlo algorithms / integrated algorithm / double-ended saddle search algorithm / Gif / kinetic Monte Carlo algorithm / minimisation algorithm / GSM / Simulation / even double-ended algorithms / performed using a Metropolis algorithm / /

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