Computational Quantum Chemistry
- from Atoms to Proteins
Computational Quantum Chemistry- from Atoms to Proteins |
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Hirotoshi Mori, Tao Zeng, and Mariusz Klobukowski "Assessment of chemical core potentials for the computation on enthalpies of formation of transition-metal complexes" Chem. Phys. Lett., 521 (2012) 150-156.
Tao Zeng, Dmitri G. Fedorov, Michael W. Schmidt, and Mariusz Klobukowski "Effects of spin-orbit coupling on covalent bonding and the Jahn-Teller effect are revealed with the natural language of spinors" J. Chem. Theory Comput., 7 (2011) 2864-2875
Evan Kelly, Jack Tuszynski, and Mariusz Klobukowski "QM and QM/MD Simulations of the Vinca Alkaloids Docked to Tubulin" J. Molec. Graphics Model., 30 (2011) 54-66
Jocelyne Shim, Mariusz Klobukowski, Maria Barysz, and Jerzy Leszczynski "Calibration and applications of †MP2 method for calculating core electron binding energies" Phys. Chem. Chem. Phys., 13 (2011) 5703-5711
Jonathan Y. Mane and Mariusz Klobukowski "New parameterization of PM3 method for monosaccharides" Chem. Phys. Lett., 500 (2010) 1-184
Amelia Fitzsimmons, Hirotoshi Mori, Eisaku Miyoshi, and Mariusz Klobukowski "Model core potential studies of molecules containing rare gas atoms" J. Phys. Chem. A, 114 (2010) 8786-8792
Melissa Gajewski and Mariusz Klobukowski "DFT studies of complexes between ethylenediamine tetraacetate and alkali and alkaline earth cations" Can. J. Chem., 87 (2009) 1492-1498
Tao Zeng, Dmitri Fedorov, and Mariusz Klobukowski "Model core potentials for studies of scalar relativistic effects and spin-orbit coupling at Douglas-Kroll level. I. Theory and applications to Pb and Bi" J. Chem. Phys., 131 (2009) 124109-1 -- 124109-17
Hirotoshi Mori, Kaori Ueno-Noto, You Osanai, Takeshi Noro, Takayuki Fujiwara, Mariusz Klobukowski, and Eisaku Miyoshi "Revised model core potentials for third-row transition-metal atoms from Lu to Hg" Chem. Phys. Lett., 476(2009) 317-322
J. Y. Mane, M. Klobukowski, J. T. Huzil, and J. Tuszynski "Free energy calculations on the binding of colchicine and its derivatives with the α/β -tubulin isoforms" J. Chem. Inf. Model. 48 (2008) 1824-1832.
T. Zeng and M. Klobukowski, "Relativistic Model Core Potential Study of the Au+Xe System" J. Phys. Chem. A, 112(2008) 5236-5242.
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