Ewa Broclawik
Contact
Prof. Ewa Broclawik
Jerzy Haber Institute of Catalysis
Polish Academy of Sciences
Niezapominajek 8
30-239 Kraków
Poland
website,
mail
Expertise
Metals: Fe, Co, Cu
Techniques: DFT, WF techniques, active site modeling
Resources: local cluster, access to supercomputers at CYFRONET
Recent publications
A. Stępniewski, M. Radoń, K. Góra-Marek, and E. Broclawik
"Ammonia-modified Co(ii ) sites in zeolites: spin and electron density redistribution through the CoII –NO bond"
Phys. Chem. Chem. Phys. 2016, 18, 3716-3729
[abstract]
DOI: 10.1039/C5CP07452E
K. Góra-Marek, A. Stępniewski, M. Radoń, and E. Broclawik
"Ammonia-modified Co(ii ) sites in zeolites: IR spectroscopy and spin-resolved charge transfer analysis of NO adsorption complexes"
Phys. Chem. Chem. Phys. 2014, 16, 24089-24098
[abstract]
DOI: 10.1039/c4cp03350g
E. Broclawik, A. Stępniewski, and M. Radoń
"Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: Spin and electron transfer in FeIINO bond"
J. Inorg. Bioch. 2014, 136, 147-153
[abstract]
DOI: 10.1016/j.jinorgbio.2014.01.010
A. Wójcik, E. Broclawik, P.E.M. Siegbahn, M. Lundberg, G. Moran, and T. Borowski
"Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase—A QM/MM Study"
J. Am. Chem. Soc. 2014, 136, 14472-14485
[abstract]
DOI: 10.1021/ja506378u
M. Radoń, P. Kozyra, A. Stępniewski, J. Datka, and E. Broclawik
"Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO — Spin- and orbital-resolved Cu–NO electron transfer"
Can. J. Chem. 2013, 91, 538-543
[abstract]
DOI: 10.1139/cjc-2012-0536
