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Molecular Dynamics Inc fifth order gear predictor-corrector algorithm
Fifth Order Gear Predictor Corrector Algorithm, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/gear+algorithm/fifth+order+gear+predictor+corrector+algorithm/10__1007_slash_s10450___007___9022___8-40-8-0
Average 90 stars, based on 1 article reviews
fifth order gear predictor-corrector algorithm - by Bioz Stars, 2026-10
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Article Title: Molecular dynamics simulation of gold microclusters
Article Snippet: The structural study of small clusters has become a topic of considerable interest in the last decade, from, both the theoretical and experimental viewpoint [ l-31.. Research on metal clusters is particularly intense because of their relevance to surface science in general and heterogeneous catalysis in particular.. The aim of this work is an investigation of the structural properties of Au,, microclusters with the number of atoms n = 3-7.

Article Title: Surface melting of close-packed Mg(0001), compared with Al(111)
Article Snippet: Using molecular dynamics simulations and an analytic embedded-atom method, a comparative study of the surface anharmonicity for the close-packed surface of Mg(0001) and Al(111) is presented in the temperature range from 0 K to their melting temperatures.. The temperature dependences of the surface phonon frequencies, the mean square vibrational amplitudes of surface atoms and the layer structure factor are calculated.. The calculated results are in good agreement with the available experimental data.

Article Title: Levitation effect: size-dependent maximum in rotational diffusion in confined systems.
Article Snippet: Levitation effect: Size-dependent maximum in rotational diffusion in confined systems Manju Sharma, S. Y. Bhide, and S. Yashonath Citation: The Journal of Chemical Physics 122, 144505 (2005); doi: 10.1063/1.1882272 View online: http://dx.doi.org/10.1063/1.1882272 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/122/14?ver=pdfcov Published by the AIP Publishing Articles you may be interested in A fractal theory based fractional diffusion model used for the fast desorption process of methane in coal Chaos 23, 033111 (2013); 10.1063/1.4813597 Non-monotonic size dependence of diffusion and levitation effect: A mode-coupling theory analysis J. Chem.. Phys.. 138, 124505 (2013); 10.1063/1.4796232 Experimental system to evaluate the effective diffusion coefficient of radon Rev.

Article Title: Quantum effect induced kinetic molecular sieving of hydrogen and deuterium in microporous materials
Article Snippet: We report here our investigations using Monte Carlo and molecular dynamics (MD) simulations, as well as quasi-elastic neutron scattering experiments, to study the adsorption and diffusion of H2 and D2 in zeolite Rho.. In the simulations, quantum effects are incorporated via the Feynman-Hibbs variational approach.. At low temperatures, we observe a reversal of kinetic molecular sieving in which D2 diffuses faster than H2.



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