Theory of intermolecular interactions
Development of methods for computations of intermolecular force fields
Calculations of force fields from first principles
Many-body/coupled cluster theories of electron correlation
Rovibrational spectra of clusters
Molecular simulations of liquids and solids
Predictions of structure of molecular crystals
Theory of exotic (containing muons, antiprotons, etc) molecules
R. Podeszwa, B. M. Rice, and K. Szalewicz, "Predicting structure of molecular crystals from first principles," Phys. Rev. Lett. 101, 115503 (2008).
K. Szalewicz, "Interplay between theory and experiment in investigations of molecules embedded in superfluid helium nanodroplets," Int. Rev. Phys. Chem. 27, 273 (2008).
M. Jeziorska, W. Cencek, K. Patkowski, B. Jeziorski, and K. Szalewicz, "Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data," J. Chem. Phys. 127, 124303 (2007).
R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, "Predictions of the properties of water from first principles," Science 315, 1249 (2007).
X. Li, A. Volkov, K. Szalewicz, and P. Coppens, "Interactions between glycopeptide antibiotics and substrates in complexes determined by X-ray crystalography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials," Acta Cryst. D 62, 639 (2006).
A. J. Misquitta, R. Podeszwa, B. Jeziorski, and K. Szalewicz, "Intermolecular potentials based on symmetry-adapted perturbation theory including dispersion energies from time-dependent density functional calculations", J. Chem. Phys. 123, 214103 (2005).
A. J. Misquitta, B. Jeziorski, and K. Szalewicz, "Dispersion energy from density-functional theory description of monomers," Phys. Rev. Lett. 91, 033201 (2003).