Milan Ončák

I am working in the field of quantum chemistry, modeling (mechano)chemical reactions with special focus on photochemistry. For example, I calculate the force that is needed to break a bond in the molecule within single-molecule experiments. Reactions during which chemical bonds break require special treatment as the arising conformations might have challenging electronic structure. Transition metals might be also included in the molecules, making their modeling even more complex. To get as close to the experiment as possible, I use both time-independent and time-dependent calculations (molecular dynamics).

1. M. S. Sammon, M. Ončák, M. K. Beyer: Theoretical simulation of the infrared signature of mechanically stressed polymer solids. Beilstein J. Org. Chem. 13, 1710-1716 (2017). DOI: 10.3762/bjoc.13.165

1. E. Barwa, M. Ončák, T. F. Pascher, A. Herburger, C. van der Linde, M. K. Beyer: Infrared Multiple Photon Dissociation Spectroscopy of Hydrated Cobalt Anions Doped with Carbon Dioxide CoCO2(H2O)n−, n = 1−10, in the C-O stretch region. Chem. Eur. J. in print. DOI: 10.1002/chem.201904182
2. L. Kranabetter, N. K. Bersenkowitsch, P. Martini, M. Gatchell, M. Kuhn, F. Laimer, A. Schiller, M. K. Beyer, M. Ončák, Paul Scheier: Considerable Matrix Shift in the Electronic Transitions of Helium-Solvated Cesium Dimer Cation Cs2Hen+. Phys. Chem. Chem. Phys. 21, 25362-25368 (2019). DOI: 10.1039/c9cp04790e
3. Gámez, F., Pysanenko, A., Fárník, M., Ončák, M. Ionization of Carboxylic Acid Clusters in the Gas Phase and on Free ArN and (H2O)N Nanoparticles: Valeric Acid as a Model for Small Carboxylic Acids Phys. Chem. Chem. Phys., 2019, 21, 19201, DOI: 10.1039/C9CP03279G
4. M. Ončák, T. Taxer, E. Barwa, C. van der Linde, M. K. Beyer: Photochemistry and Spectroscopy of Small Hydrated Magnesium Clusters Mg+(H2O)n, n = 1–5. J. Chem. Phys. 149, 044309 (2018). DOI: 10.1063/1.5037401
5. N. K. Bersenkowitsch, M. Ončák, C. van der Linde, A. Herburger, M. K. Beyer: Photochemistry of glyoxylate embedded in sodium chloride clusters, a laboratory model for tropospheric sea-salt aerosols. Phys. Chem. Chem. Phys. 20, 8143-8151 (2018). DOI: 10.1039/c8cp00399h

Orcid ID: 0000-0002-4801-3068
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Quantum chemical modeling of mechanochemical reactions