Krzysztof Szalewicz

TL;DR: In this article, the authors present convergence properties of Multipole Expansion of Intermolecular Interaction Operator (MEI) and van der Waals constants (VWC).

TL;DR: Numerical calculations for the helium, neon, water, and carbon dioxide dimers are reported and it is shown that for a wide range of intermonomer separations, including the van der Waals and short-range repulsion regions, the method provides dispersion energies with accuracies comparable to those that can be achieved using the current most sophisticated wave-function methods.

TL;DR: In this article, the symmetry-adapted perturbation theory (SAPT) is used to predict and understand the structure and properties of clusters and condensed phase, and the broadest range of such predictions can be achieved by constructing potential energy surfaces from a set of SAPT interaction energies and using these surfaces in nuclear dynamics calculations.

TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.

TL;DR: A force field for water has been developed entirely from first principles, without any fitting to experimental data, and contains both pairwise and many-body interactions.