M Klobukowski

Professor, Faculty of Science - Chemistry

Contact

Professor, Faculty of Science - Chemistry
Email
mariusz.klobukowski@ualberta.ca
Phone
(780) 492-2568
Address
E4-44A Chemistry Centre - East
11227 Saskatchewan Drive NW
Edmonton AB
T6G 2G2

Overview

About

BSc, PhD, N. Copernicus University, Poland


Research

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.

    Courses

    CHEM 493 - Computational Chemistry

    The focus is on applications in this course which introduces the student to contemporary computational quantum chemistry (Hartree-Fock, post-Hartree-Fock, and density functional theory methods), using the state of-the-art computer code GAMESS-US running on UNIX workstations and computer servers. Elementary introduction to the UNIX operating system is given. Subjects include: basis sets; optimization of molecular geometry; prediction of molecular properties; calculation of infra-red and Raman spectra; excited electronic states; solvent effects; computational thermochemistry; mechanisms of chemical reactions; visualization of results. Assignments in the course allow the student to acquire practical computational experience that relates to chemistry. Prerequisite: CHEM 282 and one 300-level chemistry course or consent of Instructor.

    Winter Term 2021
    CHEM 593 - Computational Chemistry

    The focus is on applications in this course which introduces the student to contemporary computational quantum chemistry (Hartree-Fock, post-Hartree-Fock, and density functional theory methods), using the state-of-the-art computer code GAMESS-US running on UNIX workstations and computer servers. Elementary introduction to the UNIX operating system is given. Subjects include: basis sets; optimization of molecular geometry; prediction of molecular properties; calculation of infra-red and Raman spectra; excited electronic states; solvent effects; computational thermochemistry; mechanisms of chemical reactions; visualization of results. Assignments in the course allow the student to acquire practical experience that relates to chemistry. Term projects focus on chemistry related to student's research area. Not open to students with credit in CHEM 493.

    Winter Term 2021

    Browse more courses taught by M Klobukowski

    Publications

    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