Multiscale Molecular Methods in Applied Chemistry

Description

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.- Front Matter....Pages i-xii First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes....Pages 1-42 Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions....Pages 43-67 Multiscale Modelling in Computational Heterogeneous Catalysis....Pages 69-107 Real-World Predictions from Ab Initio Molecular Dynamics Simulations....Pages 109-153 Nanoscale Wetting Under Electric Field from Molecular Simulations....Pages 155-179 Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales....Pages 181-200 Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields....Pages 201-249 Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes....Pages 251-294 Coarse-Grained Modeling for Macromolecular Chemistry....Pages 295-321 Back Matter....Pages 323-326