M Klobukowski

Professor, Faculty of Science - Chemistry


Professor, Faculty of Science - Chemistry
(780) 492-2568
E4-44A Chemistry Centre - East
11227 Saskatchewan Drive NW
T6G 2G2



BSc, PhD, N. Copernicus University, Poland


Our research is focused on the development and applications of methods for accurate computational studies of electronic structure, geometry, vibrational spectra, reaction mechanisms, and one-electron properties of organometallic molecules, molecular ions, and molecular clusters in their ground and excited electronic states. We are interested in both small and large molecules. For small systems we use all-electron techniques; for larger molecular systems we employ pseudopotential methods. In our work we study systems of very different sizes, from atoms to proteins.

We are specifically interested in:

  • Development, calibration, and applications of pseudopotential methods required to deal with large molecules or molecular systems containing heavy atoms; our model core potentials allow for the description of the scalar relativistic effects.
  • Development and applications of methods to calculate both 1- and 2-electron spin-orbit effects.
  • Development of basis sets for all-electron relativistic calculations on molecules containing very heavy, trans-uranium atoms.
  • Studies of molecular structure and properties of very large molecules and molecular clusters using both non-relativistic and scalar-relativistic model core potential representation of the core electrons and correlated wavefunctions or density functionals for the description of the valence electrons. We are particularly interested in the interactions of such systems with metal ions.
  • Studies of weakly bonded systems containing rare-gas atoms in ground and excited electronic states.
  • Studies of novel compounds that contain atoms of rare-gas elements from argon to radon.
  • Modeling of novel anti-cancer drugs. In this case, in order to be able to represent both the drug molecule as well as the target protein, we use the hybrid QM/MM approach, with the quantum mechanical treatment used for the drug molecule, and molecular mechanics used to model protein.


    ΔDFT/MIX: A reliable and efficient method for calculating core electron binding energies of large molecules

    Author(s): Meagan S. Oakley, Mariusz Klobukowski
    Publication: Journal of Electron Spectroscopy and Related Phenomena
    Volume: 227
    Page Numbers: 44-50
    External Link: https://doi.org/10.1016/j.elspec.2018.07.004

    Estimating hydrogen bond energies: comparison of methods

    Author(s): Ahmed T. Ayoub, Jack Tuszynski, Mariusz Klobukowski
    Publication: Theoretical Chemistry Accounts
    Volume: 133
    Page Numbers: 1520/1-7
    External Link: http://dx.doi.org/10.1007/s00214-014-1520-7

    Anharmonic Effects in the Vibrational Spectra of Radon-Containing Small Molecules

    Author(s): Amelia Fitzsimmons, Mariusz Klobukowski
    Publication: Chemical Physics Letters
    Volume: 612
    Page Numbers: 73-77
    External Link: http://dx.doi.org/10.1016/j.cplett.2014.07.069

    Relativistic study of tautomerism and core electron binding energies of thio- and seleno-cytosine

    Author(s): Maria Barysz, Mariusz Klobukowski, Jerzy Leszczynski
    Publication: Structural Chemistry
    Volume: 23
    Page Numbers: 1293-1299
    External Link: http://dx.doi.org/10.1007/s11224-012-0049-4

    Natural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V) Anion

    Author(s): Tao Zeng, Dmitri G. Fedorov, Michael W. Schmidt, Mariusz Klobukowski
    Publication: Journal of Chemical Theory and Computation
    Volume: 8
    Page Numbers: 3061-3071
    External Link: http://dx.doi.org/10.1021/ct300205r