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Multiscale Molecular Methods in Applied Chemistry
Topics in Current Chemistry 307
ISBN/EAN: 9783642249679
Umbreit-Nr.: 1282533
Sprache:
Englisch
Umfang: xii, 328 S., 42 s/w Illustr., 40 farbige Illustr.
Format in cm:
Einband:
gebundenes Buch
Erschienen am 25.01.2012
Auflage: 1/2012
- Kurztext
- A. Jaramillo-Botero R. Nielsen R. Abrol J. Su T. Pascal J. Mueller W. A. Goddard FirstPrinciplesBased Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes S. Yockel G. C. Schatz Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions F. J. Keil Multiscale Modelling in Computational Heterogeneous Catalysis B. Kirchner P. J. di Dio J. Hutter RealWorld Predictions from Ab Initio Molecular Dynamics Simulations C. D. Daub D. Bratko A. Luzar Nanoscale Wetting Under Electric Field from Molecular Simulations J. L. Rafferty J. I. Siepmann M. R. Schure Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales G. GuevaraCarrion H. Hasse J. Vrabec. Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
- Autorenportrait
- InhaltsangabeFirst-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 Gas-Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- RealWorld 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.- CoarseGrained Modeling for Macromolecular Chemistry, by H. A. KarimiVarzaneh and F. MüllerPlathe.