Multiscale Molecular Methods in Applied Chemistry

• Corporate Author: SpringerLink (Online service)
• Other Authors: Kirchner, Barbara (Editor), Vrabec, Jadran (Editor)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2012.
• Series: Topics in Current Chemistry, 307
• Subjects: 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.
• Physical Description: XII, 328 p. online resource.
• ISBN: 9783642249686
• ISSN: 0340-1022 ;

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.