Multiscale Molecular Methods in Applied Chemistry

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Kirchner, Barbara (Επιμελητής έκδοσης), Vrabec, Jadran (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2012.
• Σειρά: Topics in Current Chemistry, 307
• Θέματα: Chemistry.; Chemoinformatics.; Chemometrics.; Organic chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Organic Chemistry.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.; Physical Chemistry.; Math. Applications in 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...

Πίνακας περιεχομένων:

• 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.