Multiscale Molecular Methods in Applied Chemistry
A. Jaramillo-Botero R. Nielsen R. Abrol J. Su T. Pascal J. Mueller W. A. Goddard First-Principles-Based 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 Intera...
| Published in: | Springer eBooks |
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| Corporate Author: | |
| Other Authors: | , |
| Format: | eBook |
| Language: | English |
| Published: |
Berlin, Heidelberg :
Springer Berlin Heidelberg,
2012.
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| Series: | Topics in Current Chemistry,
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.1007/978-3-642-24968-6 Перейти в каталог НБ ТГУ |
Table of Contents:
- 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.