molecular simulation

molecular simulation

[mə¦lek·yə·lər ‚sim·yə′lā·shən]
(chemistry)
Computational techniques for predicting many useful functional properties of chemicals and materials, including thermodynamic properties, thermochemical properties, spectroscopic properties, mechanical properties, transport properties, and morphological information.
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This will enable high-speed database search, molecular simulation, and drug designing.
NREL's National Center for Photovoltaics has research capabilities in organic photovoltaic (OPV) cells, transparent conducting oxides, combinatorial methods, molecular simulation methods, and atmospheric processing, the lab description says.
Molecular simulation has long been used to gain understanding of phenomena observed in physical systems.
Zhong, Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks, J.
Cray said its system will be one of the first petascale supercomputers in Sweden and Scandinavia and will allow Swedish researchers and industrial collaborators to run complex simulations in areas such as climate modelling, fluid dynamics, neuroscience, plasma physics, materials science and molecular simulation.
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.
Meunier draws together 22 revised articles from issues of the journal Molecular Simulation (which he edited) that illustrate the use of molecular modeling methods in industrial research issues.
They cover insights from molecular simulation into the retention mechanism in reversed-phase liquid chromatography, the thermodynamic modeling of chromatographic separation, the technology and applications of ultra-performance liquid chromatography, general principles and recent developments in bio-interaction affinity chromatography, characterizing stationary phases in supercritical fluid chromatography with the solvation parameter model, the chemistry and applications of silica hydride, multidimensional gas chromatography, preparing environmental samples for chromatographic analysis, and preparing samples for gas chromatography using solid-phase microextraction with derivatization.
Computer molecular simulation experiments: molecular model was performed on a SGI Graphics Workstation with the aid of Cerius 4.
Johnson; Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes y idealized carbon slit pores, J.
In addition to adoption by leading universities that are pioneering new courses in parallel computing, CUDA is being actively used by thousands of developers and scientists in applications from molecular simulation to seismic analysis to medical device design.
Sylvain Robert of the Universite du Quebec a Trois-Rivieres, reported the inhibition of light-induced colour reversion of softwood TMP by fluorescence whitening agents from a molecular simulation.
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