Martin Krupička

Computational chemistry with specialization on covalent mechanochemistry, including force-dependent spectroscopy and reactivity. Research focused on mechanochromic indicators, i.e. molecules, which do change spectral properties when subjected to mechanical force. The proposed molecules are synthesized and spectroscopically analyzed. For application of force, incorporation in to polymers is necessary, either soluble or elastomeric.

1. Wollenhaupt, M.; Schran, C.; Krupička, M.; Marx, D. Force-Induced Catastrophes on Energy Landscapes: Mechanochemical Manipulation of Downhill and Uphill Bifurcations Explains the Ring-Opening Selectivity of Cyclopropanes. ChemPhysChem 2018, 19 (7), 837–847. https://doi.org/10.1002/cphc.201701209.
2. Dopieralski, P.; Ribas-Arino, J.; Anjukandi, P.; Krupicka, M.; Marx, D. Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution. Angew. Chem. 2016, 128 (4), 1326–1330. https://doi.org/10.1002/ange.201508005.
3. Krupička, M.; Marx, D. Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance. J. Chem. Theory Comput. 2015, 11 (3), 841–846. https://doi.org/10.1021/ct501058a.
4. Krupička, M.; Sander, W.; Marx, D. Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations. J. Phys. Chem. Lett. 2014, 5 (5), 905–909. https://doi.org/10.1021/jz402644e.
5. Dopieralski, P.; Ribas-Arino, J.; Anjukandi, P.; Krupicka, M.; Kiss, J.; Marx, D. The Janus-Faced Role of External Forces in Mechanochemical Disulfide Bond Cleavage. Nat Chem 2013, 5 (8), 685–691. https://doi.org/10.1038/nchem.1676.

1. Slavík, P.; Krupička, M.; Eigner, V.; Vrzal, L.; Dvořáková, H.; Lhoták, P. Rearrangement of Meta-Bridged Calix[4]Arenes Promoted by Internal Strain. J. Org. Chem. 2019, 84 (7), 4229–4235. https://doi.org/10.1021/acs.joc.9b00107.
2. Pokluda, A.; Kohout, M.; Chudoba, J.; Krupička, M.; Cibulka, R. Nitrosobenzene: Reagent for the Mitsunobu Esterification Reaction. ACS Omega 2019, 4 (3), 5012–5018. https://doi.org/10.1021/acsomega.8b03551.
3. Krupička, M.; Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F. A Toolchain for the Automatic Generation of Computer Codes for Correlated Wavefunction Calculations. J. Comput. Chem. 2017, 38 (21), 1853–1868. https://doi.org/10.1002/jcc.24833.
4. Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. Comparison of Fully Internally and Strongly Contracted Multireference Configuration Interaction Procedures. The Journal of Chemical Physics 2016, 145 (5), 054104. https://doi.org/10.1063/1.4959029.
5. Krupička, M.; Tvaroška, I. Hybrid Quantum Mechanical/Molecular Mechanical Investigation of the β-1,4-Galactosyltransferase-I Mechanism. J. Phys. Chem. B 2009, 113 (32), 11314–11319. https://doi.org/10.1021/jp904716t.

Orcid ID: https://orcid.org/0000-0002-9132-5825
Google Scholar: https://scholar.google.com/citations?user=RdgLX38AAAAJ
Researchgate: https://www.researchgate.net/profile/Martin_Krupicka
Scopus profiles: https://www.scopus.com/authid/detail.uri?authorId=25228778700

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