Multiscale Molecular Methods in Applied Chemistry

Abstract

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. First-principles-based multiscale, multiparadigam molecular mechanics and dynamics methods for describing complex chemical processes / Andres Jaramillo-Botero, Robert Nielsen, Ravi Abrol, Julis Su, Tod Pascal, Jonathan Mueller, and William A. Goddard III -- Dynamic QM/MM: a hybrid approach to simulating gas-liquid interactions / Scott Yockel and George C. Schatz -- Multiscale modelling in computational heterogeneous catalysis / F.J. Keil -- Real-world predictions from ab initio molecular dynamics simulations / Barbara Kirchner, Philipp J. di Dio, and Jürg Hutter -- Nanoscale wetting under electric field from molecular simulations / Christopher D. Daub, Dusan Bratko, and Alenka Luzar -- Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales / Jake L. Rafferty, J. Ilja Siepmann, and Mark R. Schure -- Thermodynamic properties for applications in chemical industry via classical force fields / Gabriela Guevara-Carrion, Hans Hasse, and Jadan Vrabec -- Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes / Luigi Delle Site, Christian Holm, and Nico F.A. van der Vegt -- Coarse-grained modeling for macromolecular chemistry / Hossein Ali Karimi-Varzaneh and Florian Müller-Plathe.