Multiscale molecular methods in applied chemistry

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 Gas- 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. Müller-Plathe.- This series presents critical reviews of the present position and future trends in modern chemical research. Short and concise reports on chemistry. Each written by the world renowned experts. Still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole contentavailable at: springerlink.com. INDICE: 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 Gas- 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 MolecularDynamics 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. Müller-Plathe.

• ISBN: 978-3-642-24967-9
• Editorial: Springer Berlin Heidelberg
• Encuadernacion: Cartoné
• Páginas: 326
• Fecha Publicación: 30/11/2011
• Nº Volúmenes: 1
• Idioma: Inglés