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Multiscale Molecular Methods in Applied Chemistry: 307 by Barbara Kirchner,Jadran Vrabec

By Barbara Kirchner,Jadran Vrabec

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics equipment for Describing complicated Chemical tactics, by way of A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.-
Dynamic QM/MM: A Hybrid method of Simulating Gas–Liquid Interactions, by means of S. Yockel and G. C. Schatz.-
Multiscale Modelling in Computational Heterogeneous Catalysis, by way of F. J. Keil.-
Real-World Predictions from Ab Initio Molecular Dynamics Simulations, through B. Kirchner, P. J. di Dio and J. Hutter.-
Nanoscale Wetting below electrical box from Molecular Simulations, by means of C. D. Daub, D. Bratko and A. Luzar.-
Molecular Simulations of Retention in Chromatographic structures: Use of Biased Monte Carlo thoughts to entry a number of Time and size Scales, by means of J. L. Rafferty, J. I. Siepmann, M. R. Schure.-
Thermodynamic homes for functions in Chemical through Classical strength Fields, by way of G. Guevara-Carrion, H. Hasse and J. Vrabec.-
Multiscale methods and views to Modeling Aqueous Electrolytes and Polyelectrolytes, by way of L. Delle web site, C. Holm and N. F. A. van der Vegt.-
Coarse-Grained Modeling for Macromolecular Chemistry, by way of H. A. Karimi-Varzaneh and F. Müller-Plathe.-

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