Department of Chemistry

Mathematics and Science Center,
Room 260
146 Library Drive
Rochester, MI 48309-4479
(location map)
(248) 370-2320
fax: 370-2321

Maria Bryant

Maria Bryant (Szczesniak)

Title: Distinguished Professor
Physical/Theoretical Chemistry
Office: 250 Mathematics and Science Center
Phone: (248) 370-2087

MS, 1973, University of Wroclaw, Poland 
Ph.D., 1978, University of Wroclaw, Poland

Research Interests

Our interests encompass topics in the broadly defined field of weak, noncovalent interactions. These interactions are crucial to the description of sparse matter, the properties of which depend heavily on the regions of low electron density and for this reason are nontrivial to describe theoretically.  Our research program involves long-term collaboration with Prof. Grzegorz Chalasinski from the University of Warsaw and focuses on the following themes: (i) Developing methodologies that combine the theory of intermolecular forces with density functional theory - the methods are based on the idea of expressing the interaction energy as a functional of monomer densities. (ii) Nonadditivity of interactions in closed- and open-shell systems including transition metals; (iii) Open-shell interactions with suppressed anisotropy - such interactions are important in cold collisions and in novel materials; (iv) Interactions of open-shell complexes in entrance channels of reactions - such complexes often span several close-spaced potential energy surfaces within which they act differently; (v) Interactions and optical properties of gold clusters. Szczesniak has contributed about 140 refereed papers in this field and has received continuous external funding.

Selected Recent Publications

M. Modrzejewski, M. Lesiuk, L. Rajchel, M. M. Szczęśniak, and G. Chałasiński, "A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion," J. Chem. Phys. 137, 204121 (2012); (10 pages)

M. Hapka, P. S. Żuchowski, M. M. Szczęśniak, and G. Chałasiński,"Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes," J. Chem. Phys. 137, 164104 (2012); DOI: 10.1063/1.4758455

J. V. Koppen, M. Hapka, M. M. Szczęśniak, and G. Chałasiński, "Optical absorption spectra of gold clusters Aun (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning," J. Chem. Phys. 137, 114302 (2012); DOI: 10.1063/1.4752433

A. A. Buchachenko, A.V. Stolyarov, M.M. Szczesniak, G. Chalasinski, "Ab initio long-range interaction and adiabatic channel capture model ultracold reactions between the KRb molecules" J. Chem. Phys. 137, 114305 (2012)  DOI: 10.1063/1.4752740

M. Modrzejewski, L. Rajchel, M.M. Szczęsniak, G. Chalasinski, "Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities" J. Chem. Phys. 136, 204109 (2012); DOI: 10.1063/1.4705282

E. R. Sayfutyarova, A.A. Buchachenko, M. Hapka, M.M. Szczesniak, and G. Chalasinski, "Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations" Chem. Phys. 399, 50 (2012); DOI: 10.1016/j.chemphys.2011.05.007

R.-F. Liu, C. A. Franzese, R. Malek, P. S. Żuchowski,J. G. Ángyán, M. M. Szczęśniak, and G. Chałasiński, "Aurophilic Interactions from Wave Function, Symmetry-Adapted Perturbation Theory and Rangehybrid Approaches" J. Chem. Theory Comput., 7, 2399–2407 (2011), DOI: 10.1021/ct200243s

L. Rajchel, P. S. Zuchowski, M. M. Szczesniak, G. Chalasinski, “Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade” Phys. Rev. Lett., 104, 163001 (2010). DOI: 10.1103/PhysRevLett.104.163001