Search Results - "Witko, Malgorzata"

Tungsten and Molybdenum Heteropolyanions with Different Central Ions-Correlation between Theory and Experiment by Niemiec, Piotr, Tokarz-Sobieraj, Renata, Witko, Małgorzata

“…Density functional theory calculations were carried out to investigate the electronic structures of Keggin-typed [XMo O ] and [XW O ] anions with different…”
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Structural, topographical, and mechanical characteristics of purified polyhydroxyoctanoate polymer by Sofińska, Kamila, Barbasz, Jakub, Witko, Tomasz, Dryzek, Jerzy, Haraźna, Katarzyna, Witko, Małgorzata, Kryściak‐Czerwenka, Joanna, Guzik, Maciej

“…ABSTRACT Insight into the topographic and mechanical properties of biomaterials allows for efficient selection of a material for a specific application. Here,…”
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Mechanistic basis for the enantioselectivity of the anaerobic hydroxylation of alkylaromatic compounds by ethylbenzene dehydrogenase by Szaleniec, Maciej, Dudzik, Agnieszka, Kozik, Bartłomiej, Borowski, Tomasz, Heider, Johann, Witko, Małgorzata

“…The enantioselectivity of reactions catalyzed by ethylbenzene dehydrogenase, a molybdenum enzyme that catalyzes the oxygen-independent hydroxylation of many…”
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Functionalized tricalcium phosphate and poly(3-hydroxyoctanoate) derived composite scaffolds as platforms for the controlled release of diclofenac by Skibiński, Szymon, Cichoń, Ewelina, Haraźna, Katarzyna, Marcello, Elena, Roy, Ipsita, Witko, Małgorzata, Ślósarczyk, Anna, Czechowska, Joanna, Guzik, Maciej, Zima, Aneta

“…Novel bone substitutes such as highly porous ceramic scaffolds can serve as platforms for delivering active molecules. A common problem is to control the…”
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Effect of cobalt location in Keggin-type heteropoly catalysts on aerobic oxidation of cyclooctane: Experimental and theoretical study by Karcz, Robert, Niemiec, Piotr, Pamin, Katarzyna, Połtowicz, Jan, Kryściak-Czerwenka, Joanna, Napruszewska, Bogna D., Michalik-Zym, Alicja, Witko, Małgorzata, Tokarz-Sobieraj, Renata, Serwicka, Ewa M.

“…A combined experimental and theoretical study of the effect of the polyatom nature (W or Mo) and/or the location of the Co dopant within the heteropoly…”
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Ligation of water to magnesium chelates of biological importance by Rutkowska-Zbik, Dorota, Witko, Małgorzata, Fiedor, Leszek

“…Water binding to several Mg 2+ chelates, ethylenediamine, ethylenediamine-N,N’-diacetate, porphyrin, chlorophyll a and bacteriochlorophyll a, to form five- and…”
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Novel bioresorbable tricalcium phosphate/polyhydroxyoctanoate (TCP/PHO) composites as scaffolds for bone tissue engineering applications by Cichoń, Ewelina, Haraźna, Katarzyna, Skibiński, Szymon, Witko, Tomasz, Zima, Aneta, Ślósarczyk, Anna, Zimowska, Małgorzata, Witko, Małgorzata, Leszczyński, Bartosz, Wróbel, Andrzej, Guzik, Maciej

“…Development of new composite materials for bone tissue engineering is a constantly growing field of medicine. Therefore there is a continuous need in creating…”
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Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapy by Rutkowska-Zbik, Dorota, Witko, Małgorzata

“…A theoretical analysis of bacteriochlorophyll a containing its non-native divalent metal ions: Co, Ni, Cu, Zn, Ru, Rh, Pd, and Pt, has been carried out by…”
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Electronic structure of MoO2. DFT periodic and cluster model studies by Tokarz-Sobieraj, Renata, Gryboś, Robert, Witko, Małgorzata

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How to select an optimal neural model of chemical reactivity? by Szaleniec, Maciej, Tadeusiewicz, Ryszard, Witko, Małgorzata

“…The paper aims at methodological studies on selection of optimal neural network that performs modeling of chemical reactivity of a given group of chemical…”
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Mechanistic Insight into Peroxo-Shunt Formation of Biomimetic Models for Compound II, Their Reactivity toward Organic Substrates, and the Influence of N-Methylimidazole Axial Ligation by Oszajca, Maria, Drzewiecka-Matuszek, Agnieszka, Franke, Alicja, Rutkowska-Zbik, Dorota, Brindell, Małgorzata, Witko, Małgorzata, Stochel, Grażyna, van Eldik, Rudi

“…High‐valent iron‐oxo species have been invoked as reactive intermediates in catalytic cycles of heme and nonheme enzymes. The studies presented herein are…”
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Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces by Szaleniec, Maciej, Drzewiecka-Matuszek, Agnieszka, Witko, Małgorzata, Hejduk, Paweł

“…Vanadium-based catalysts are used in many technological processes, among which the removal of nitrogen oxides (NO x ) from waste gases is one of the most…”
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Influence of Anatase Support on Geometrical Structure of Vanadium Oxide at Varying Temperatures and Pressures. Periodic DFT Study by Gryboś, Robert, Witko, Małgorzata

“…Theoretical methods (periodic density functional theory) are used to investigate the vanadia−titania (V2O5/TiO2-anatase, Top. Catal. 2002, 21, 35) system,…”
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Comments on the seventh international symposium “Effects of surface heterogeneity in adsorption and catalysis on solids” by Rudziński, Władysław, Witko, Małgorzata

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Application of artificial neural networks and DFT-based parameters for prediction of reaction kinetics of ethylbenzene dehydrogenase by Szaleniec, Maciej, Witko, Małgorzata, Tadeusiewicz, Ryszard, Goclon, Jakub

“…Artificial neural networks (ANNs) are used for classification and prediction of enzymatic activity of ethylbenzene dehydrogenase from EbN1 Azoarcus sp…”
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Reduction and re-oxidation of molybdena and vanadia: DFT cluster model studies by Tokarz-Sobieraj, Renata, Witko, Małgorzata, Gryboś, Robert

“…Catalytic properties of oxide-based catalysts strongly depend on the mobility and reactivity of surface oxygen as well as on oxide ability to provide oxygen as…”
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Nanospace constraints in mesoporous silica carriers—A factor of critical importance in promoting the catalytic activity of supported ruthenium (II) complex with hemilabile phosphine ligand by Duraczyńska, Dorota, Serwicka, Ewa M., Drelinkiewicz, Alicja, Rutkowska-Żbik, Dorota, Witko, Małgorzata, Socha, Robert, Zimowska, Małgorzata, Olejniczak, Zbigniew

“…[Display omitted] ► Hemilabile Ru complex is immobilized on various mesoporous silica materials. ► The binding mode of Ru complex to the support influences…”
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Surface oxygen in catalysts based on transition metal oxides: What can we learn from cluster DFT calculations? by Witko, Małgorzata, Tokarz-Sobieraj, Renata

“…Cluster model studies by means of ab initio DFT method are performed to examine electronic properties of different surface O atoms in several VOX systems and…”
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Physicochemical and Biological Characterisation of Diclofenac Oligomeric Poly(3-hydroxyoctanoate) Hybrids as β-TCP Ceramics Modifiers for Bone Tissue Regeneration by Haraźna, Katarzyna, Cichoń, Ewelina, Skibiński, Szymon, Witko, Tomasz, Solarz, Daria, Kwiecień, Iwona, Marcello, Elena, Zimowska, Małgorzata, Socha, Robert, Szefer, Ewa, Zima, Aneta, Roy, Ipsita, Raftopoulos, Konstantinos N, Pielichowski, Krzysztof, Witko, Małgorzata, Guzik, Maciej

“…Nowadays, regenerative medicine faces a major challenge in providing new, functional materials that will meet the characteristics desired to replenish and grow…”
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Sixth International Symposium: Effects of surface heterogeneity in adsorption and catalysis on solids—ISSHAC VI, Zakopane, Poland, 28th August–2nd September 2006

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