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 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