Kirchner B., Vrabec J. (Eds.) Multiscale Molecular Methods in Applied Chemistry

Springer, 2012. — 333 p. — (Topics in Current Chemistry 307). — ISBN: 978-3-642-24967-9.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.-First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes
Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions
Multiscale Modelling in Computational Heterogeneous Catalysis
Real-World Predictions from Ab Initio Molecular Dynamics Simulations
Nanoscale Wetting Under Electric Field from Molecular Simulations
Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales
Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes
Coarse-Grained Modeling for Macromolecular Chemistry