Ebook: Multiscale Molecular Methods in Applied Chemistry
- Tags: Organic Chemistry, Theoretical and Computational Chemistry, Computer Applications in Chemistry, Physical Chemistry, Math. Applications in Chemistry
- Series: Topics in Current Chemistry 307
- Year: 2012
- Publisher: Springer-Verlag Berlin Heidelberg
- Edition: 1
- Language: English
- pdf
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.-
Content: First-principles-based multiscale, multiparadigam molecular mechanics and dynamics methods for describing complex chemical processes / Andres Jaramillo-Botero, Robert Nielsen, Ravi Abrol, Julis Su, Tod Pascal, Jonathan Mueller, and William A. Goddard III -- Dynamic QM/MM: a hybrid approach to simulating gas-liquid interactions / Scott Yockel and George C. Schatz -- Multiscale modelling in computational heterogeneous catalysis / F.J. Keil -- Real-world predictions from ab initio molecular dynamics simulations / Barbara Kirchner, Philipp J. di Dio, and Jürg Hutter -- Nanoscale wetting under electric field from molecular simulations / Christopher D. Daub, Dusan Bratko, and Alenka Luzar -- Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales / Jake L. Rafferty, J. Ilja Siepmann, and Mark R. Schure -- Thermodynamic properties for applications in chemical industry via classical force fields / Gabriela Guevara-Carrion, Hans Hasse, and Jadan Vrabec -- Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes / Luigi Delle Site, Christian Holm, and Nico F.A. van der Vegt -- Coarse-grained modeling for macromolecular chemistry / Hossein Ali Karimi-Varzaneh and Florian Müller-Plathe