|Home||About the Department||Academics||People||Research||Colloquia||Contact Us|
phone: (334) 844-7522
M.S., University of Warsaw, Poland, 1999
Theoretical and computational study of weak intermolecular interactions
Intermolecular interactions are everywhere. A network of intermolecular hydrogen bonds determines the properties of liquid water and aqueous solutions. Hydrogen bonds as well as other effects (like stacking interactions of aromatic side chains) govern the structure of proteins and the catalytic abilities of enzymes. Even the least reactive species like rare gas atoms exhibit weak mutual attraction due to a phenomenon called dispersion. In fact, this attraction is the very reason why rare gases form liquids and solids at low temperatures.
Garberoglio, G.; Patkowski, K.; Harvey, A. H. "Fully Quantum Cross Second Virial Coefficients for the Three-Dimensional He-H2 Pair" (accepted).
Smith, D. G. A.; Jankowski, P.; Slawik, M.; Witek, H. A.; Patkowski, K. "Basis set convergence of the post-CCSD(T) contribution to noncovalent interaction energies" J. Chem. Theory Comput., 2014, 10, 3140.
Smith, D. G. A.; Patkowski, K.; Trinh, D.; Balakrishnan, N.; Lee, T.-G.; Forrey, R. C.; Yang, B. H.; Stancil, P. C. "Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C3" J. Phys. Chem. A, 2014, 118, 6351.
Smith, D. G. A.; Patkowski, K. "Towards an accurate description of methane physisorption on carbon nanotubes" J. Phys. Chem. C, 2014, 118, 544.
Bakr, B. W.; Smith, D. G. A.; Patkowski, K. "Highly accurate potential energy surface for the He-H2 dimer" J. Chem. Phys. 2013, 139, 144305.
Patkowski, K. "Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach" J. Chem. Phys., 2013, 138, 154101.
Smith, D. G. A.; Patkowski, K. "Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study" J. Chem. Theory Comput., 2013, 9, 370.
Patkowski, K. "On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet?" J. Chem. Phys., 2012, 137, 034103.
Patkowski, K.; Szalewicz, K. "Argon pair potential at basis set and excitation limits" J. Chem. Phys., 2010, 133, 094304.
Patkowski, K.; Szalewicz, K.; Jeziorski, B. "Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory" Theor. Chem. Acc., 2010, 127, 211.
Podeszwa, R.; Patkowski, K.; Szalewicz, K. "Improved interaction energy benchmarks for dimers of biological relevance" Phys. Chem. Chem. Phys., 2010, 12, 5974.
Pernal, K.; Podeszwa, R.; Patkowski, K.; Szalewicz, K. "Dispersionless density functional theory" Phys. Rev. Lett., 2009, 103, 263201.
Patkowski, K.; Spirko, V.; Szalewicz, K. "On the Elusive Twelfth Vibrational State of Beryllium Dimer" Science, 2009, 326, 1382. University of Delaware press release