Name

Surname

Martin

Krupička

Institution name and department

University of Chemistry and Technology in Prague, Dept. of Organic Chemistry

Position held

Assistan Professor

Address/Country

Technická 5, 16628 Praha, Czech Republic

E-mail

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Key words

Computational chemistry

Physical chemistry

Organic chemistry

spectroscopy

polymers

Areas of Research/Expertise

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.

5 Most representative publications related to mechanochemistry 

(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.

5 Most representative publications non-related to Mechanochemistry

(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/ Google Scholar/ Researchgate/ Scopus profiles

Orcid ID

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

Twitter/ Linkedin/ Instagram accounts

Twitter/

@KrupickM

Linkedin

https://www.linkedin.com/in/krupickam/

Instagram accounts