Multiscale Molecular Methods in Applied Chemistry [Elektronisk resurs] / edited by Barbara Kirchner, Jadran Vrabec.
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Kirchner, Barbara. (författare)
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Vrabec, Jadran. (författare)
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SpringerLink (Online service)
- ISBN 9783642249686
- Publicerad: Berlin, Heidelberg : Springer Berlin Heidelberg, 2012
- Engelska XII, 326p. 82 illus., 40 illus. in color.
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Serie: Topics in Current Chemistry, 0340-1022 ; 307
- Relaterad länk:
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http://dx.doi.org/10... (Table of Contents / Abstracts)
Innehållsförteckning
Sammanfattning
Ämnesord
Stäng
- 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.
- 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 Interactions F. J. Keil Multiscale Modelling in Computational Heterogeneous Catalysis B. Kirchner P. J. di Dio J. Hutter Real-World Predictions from Ab Initio Molecular Dynamics Simulations C. D. Daub D. Bratko A. Luzar Nanoscale Wetting Under Electric Field from Molecular Simulations J. L. Rafferty J. I. Siepmann M. R. Schure Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales G. Guevara-Carrion H. Hasse J. Vrabec.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
Ämnesord
- Chemistry. (LCSH)
- Chemistry, Organic. (LCSH)
- Chemistry, Physical organic. (LCSH)
- Chemistry -- Mathematics. (LCSH)
- Chemistry.
- Organic Chemistry.
- Theoretical and Computational Chemistry.
- Computer Applications in Chemistry.
- Physical Chemistry.
- Math. Applications in Chemistry.
Klassifikation
- QD415-436 (LCC)
- SCI013040 (ämneskategori)
- 547 (DDC)
- Uceb (kssb/8 (machine generated))
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