| 1 |
Role of Substrate Positioning in the Catalytic Reaction of 4-Hydroxyphenylpyruvate Dioxygenase-A QM/MM Study
Wojcik A, Broclawik E, Siegbahn PEM, Lundberg M, Moran G, Borowski T
Journal of the American Chemical Society, 136(41), 14472, 2014 |
| 2 |
Formaldehyde activation by Cu(I) and Ag(I) sites in ZSM-5: ETS-NOCV analysis of charge transfer processes
Broclawik E, Zalucka J, Kozyra P, Mitoraj M, Datka J
Catalysis Today, 169(1), 45, 2011 |
| 3 |
The mechanism of the reaction of intradiol dioxygenase with hydroperoxy probe A DFT study
Wojcik A, Borowski T, Broclawik E
Catalysis Today, 169(1), 207, 2011 |
| 4 |
Mono- and Dinitrosyls on Copper(I) Site in a Zeolite Model: Effects of Static Correlation
Radon M, Broclawik E
Journal of Physical Chemistry A, 115(42), 11761, 2011 |
| 5 |
Torsionally Controlled Electronic Coupling in Mixed-Valence Oxodimolybdenum Nitrosyl Scorpionates - a DFT Study
Romanczyk PP, Noga K, Wlodarczyk AJ, Nitek W, Broclawik E
Inorganic Chemistry, 49(17), 7676, 2010 |
| 6 |
Electronic Structure of Selected {FeNO}(7) Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
Radon M, Broclawik E, Pierloot K
Journal of Physical Chemistry B, 114(3), 1518, 2010 |
| 7 |
From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling
Kozyra P, Zalucka J, Mitoraj M, Broclawik E, Datka J
Catalysis Letters, 126(3-4), 241, 2008 |
| 8 |
Different support effect of M/ZrO2 and M/CeO2 (M=Pd and Pt) catalysts on CO adsorption: A periodic density functional study
Jung C, Tsuboi H, Koyama M, Kubo M, Broclawik E, Miyamoto A
Catalysis Today, 111(3-4), 322, 2006 |
| 9 |
DFT quantum chemical modeling of the interaction of alkenes with Cu+ sites in zeolites
Broclawik E, Rejmak P, Kozyrac P, Datka J
Catalysis Today, 114(2-3), 162, 2006 |
| 10 |
Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide
Shaikh AR, Broclawik E, Ismael M, Tsuboi H, Koyama M, Kubo M, Del Carpio CA, Miyamoto A
Chemical Physics Letters, 419(4-6), 523, 2006 |
