Physical, Theoretical & Computational

Practical Strategies for Modeling Non-Covalent Interactions (#372)

Non-covalent interactions are ubiquitous in clusters, liquids, solids, biological systems, and nanomaterials. These "weak" interactions lead to surprising complexity, including self-assembly, molecular crystal polymorphism, protein folding, solvation dynamics, and many other interesting phenomena in energy and environmental applications for hydrogen storage, and gas capture and separation. Theoretical modeling of these interactions has proved challenging for both electronic structure theory and molecular mechanics force fields. Care must be taken to describe the full spectrum of non-covalent interactions, including hydrogen bonding, polarization, and van der Waals dispersion interactions, with consistent accuracy to avoid introducing artificial biases into the models. At the same time, the complexity of these systems makes traditionally reliable theoretical models computationally intractable. To overcome these challenges, new strategies for fragmenting systems into subsystems, correcting the deficiencies in widely used density functional models, constructing next-generation ab initio-based force fields, treating many-body interactions accurately and inexpensively, and other advances have emerged in the past few years. This symposium will highlight these methodological advances and discuss some of the new chemical applications they enable.
Last update: Dec 28, 2015