Foundations of Molecular Modeling and Simulation

A Discontinuous-Potential Model for Protein-Protein Interactions.- Probing How Defects in Self-Assembled Monolayers Affect Peptide Adsorption with Molecular Simulation.- Development of a Coarse-Grained Water Forcefield Via Multistate Iterative Boltzmann Inversion.- Optimizing Molecular Models through Force Field Parameterization via the Efficient Combination of Modular Program Packages.- A Hierarchical, Component Based Approach to Screening Properties of Soft Matter.- Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-Classical Beads.- Homogeneous Nucleation of [Dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study.- Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System.- Atomistic Modeling and Simulation at Solving Gas-Extraction Problems.- Atomistic Simulations of CO2 During "Trapdoor" Adsorption Onto Na-Rho Zeolite.

Randall Q. Snurr is the John G. Searle Professor of Chemical and Biological Engineering at Northwestern University. He holds BSE and PhD degrees in chemical engineering from the University of Pennsylvania and the University of California, Berkeley, respectively, and performed post-doctoral research at the University of Leipzig supported by a fellowship from the Alexander von Humboldt Foundation. Other honors include the Institute Award for Excellence in Industrial Gases Technology from the American Institute of Chemical Engineers, the Leibniz professorship at the University of Leipzig, and a CAREER award from the National Science Foundation. He was named a Highly Cited Researcher for the period 2002-2012 by Thomson Reuters. He was a Senior Editor of the Journal of Physical Chemistry and currently serves on the editorial boards of several journals. His research interests include development of new nanoporous materials for energy and environmental applications, molecular simulation, adsorption separations, diffusion in nanoporous materials, and catalysis.

Claire S. Adjiman is Professor of Chemical Engineering at Imperial College London. She holds an MEng from Imperial College and a PhD from Princeton University, both in Chemical Engineering. Her research interests lie in the area of integrated process and molecular/materials design, including the development of design methods, property prediction techniques and optimisation algorithms. She is the recipient of several prizes including a RAEng-ICI Fellowship (1998-2003), the Philip Leverhulme Prize for Engineering (2009), the SCI Armstrong Lecture (2011). She holds an EPSRC Leadership Fellowship (2012-2017) and was elected Fellow of the IChemE in 2013. In 2011, she co-edited a book on Molecular Systems Engineering published by Wiley-VCH.