Multiscale Molecular Methods in Applied Chemistry

Multiscale Molecular Methods in Applied Chemistry

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First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gasa€“Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. MA¼ller-Plathe.-... Jaguar [69], GAUSSIAN [70], General Atomic and Molecular Electronic Structure System (GAMESS) [71] and QChem [13], amongst others. ... vdW interactions are crucial for the chemistry and physics of weakly bound systems, for example bio-molecules, layered materials, organic ... 1 Quest/DFT-codes.html. mesoscopic mm I¼m macroscopic m activecenter microscopic nm 80 F.J. Keil.

Title:Multiscale Molecular Methods in Applied Chemistry
Author:Barbara Kirchner, Jadran Vrabec
Publisher:Springer Science & Business Media - 2011-10-25


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