Krzysztof Szalewicz

121 Sharp Lab
(302) 831-6579

Research Projects

  • 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

Notable Publications

  • 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).