Klobukowski, Mariusz - University of Alberta

个人简介

BSc, PhD, N. Copernicus University, Poland

研究领域

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 lage molecules. For small systems we are using all-electron techniques; for larger molecular systems we use 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 noble gas atoms in ground end excited electronic states. Studies of novel compounds that contain noble-gas elements. After investigations of molecules with Xe-C bond, we are currently modeling systems that contain xenon and transition metal atoms. 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.

近期论文

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Assessment of chemical core potentials for the computation on enthalpies of formation of transition-metal complexes Author(s): Hirotoshi Mori, Tao Zeng, Mariusz Klobukowski Publication Date: 2012-01-10 Journal: Chemical Physics Letters Volume: 521 Page Numbers: 150-156 Publication Link: http://www.sciencedirect.com/science/article/pii/S0009261411014242 Effects of spin-orbit coupling on covalent bonding and the Jahn-Teller effect are revealed with the natural language of spinors Author(s): Tao Zeng, Dmitri G. Fedorov, Michael W. Schmidt, Mariusz Klobukowski Publication Date: 2011-08-05 Journal: Journal of Chemical Theory and Computation Volume: 7 Page Numbers: 2864-2875 Publication Link: http://pubs.acs.org/doi/abs/10.1021/ct200457q QM and QM/MD Simulations of the Vinca Alkaloids Docked to Tubulin Author(s): Evan Kelly, Jack Tuszynski, Mariusz Klobukowski Publication Date: 2011-07-02 Journal: Journal of Molecular Graphics and Modelling Volume: 30 Page Numbers: 54-66 Publication Link: http://www.sciencedirect.com/science/article/pii/S1093326311000921 Calibration and applications of †MP2 method for calculating core electron binding energies Author(s): Jocelyne Shim, Mariusz Klobukowski, Maria Barysz, Jerzy Leszczynski Publication Date: 2011-02-11 Journal: Physical Chemistry Chemical Physics Volume: 13 Page Numbers: 5703-5711 Publication Link: http://pubs.rsc.org/en/content/articlehtml/2011/cp/c0cp01591a New parameterization of PM3 method for monosaccharides Author(s): Jonathan Y. Mane, Mariusz Klobukowski Publication Date: 2010-11-10 Journal: Chemical Physics Letters Volume: 500 Page Numbers: 140-143 Publication Link: http://www.sciencedirect.com/science/article/pii/S0009261410013163