Czas realizacji: 2020, przyznana kwota: 49 999 PLN
Krzysztof Brzeziński, Grant NCN: SONATA BIS nr 2018/30/E/NZ1/00729 pt. „Hamowanie aktywności hydrolazy S-adenozylo-L-homocysteiny z Pseudomonas aeruginosa poprzez wpływ na dynamikę enzymu”.
Czas realizacji: 2019 – 2023, przyznana kwota: 3 181 200 PLN
Krzysztof Brzeziński, Grant NCN: OPUS nr 2013/09/B/NZ1/01880 pt. „Enzymologia strukturalna hydrolazy S-adenozylo-L-homocysteiny: poszukiwania nowych celów strukturalnych dla selektywnych inhibitorów”.
Czas realizacji: 2014 - 2017, przyznana kwota: 502 065 PLN
Mykhailiv O., Zubyk H., Brzezinski K., Gras M., Lota G., Gniadek M., Romero E., Echegoyen L., Plonska-Brzezinska M. E. "Improvement of the structural and chemical properties of carbon nano-onions for its application in electrocatalysis" ChemNanoMat 3(8), 583–590 (2017)
Sidorowicz K., Ratkiewicz A., Nodzewska A., Łaźny R. "Determination of the N-invertomer stereochemistry in N-substituted nortropanones and norgranatanones using computational and NMR methods”, Comptez Rendus Chimie 18(6), 693-704 (2015)
Le X.T., Mai T.V.T., Ratkiewicz A., Huynh L.K. “Mechanism and kinetics of low-temperature oxidation of a biodiesel surrogate: Methyl propanoate radicals with oxygen molecule”, Journal of Physical Chemistry A, 119(16), 3689–3703 (2015)
Sidorowicz K., Łaźny R., Nodzewska A., Wołosewicz K., Ratkiewicz A., Urbanczyk-Lipkowska Z., Kalicki P. “Isomerisationand configurational assignment of 2-alkyltropane and 2-alkylgranatane derivedhydrazones”, Tetrahedron 71(32), 5148–5158 (2015)
Plonska-Brzezinska M.E., Bobrowska D.M., Sharma A., Rodziewicz P., Tomczyk M., Czyrko J., Brzezinski K. "Triple helical collagen-like peptide interactions with selected polyphenolic compounds" RSC Advances 5, 95443–95453 (2015)
Rybarczyk-Pirek A. J., Łukomska-Rogala M., Wojtulewski S., Palusiak M. "N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals" Crystal Growth and Design, 15(12), 5802-5815 (2015)
Świderski G., Kalinowska M., Świsłocka R., Wojtulewski S., Lewandowski W. ''The experimental and theoretical study on the influence of alkali metals on the electronic charge distribution in five-membered aromatic acids (2-thiophenecarboxylic, 2-furanecarboxylic and 2-pyrrolecarboxylic acids)" POLYHEDRON, 97, 118-139, (2015)
Matczak P., Wojtulewski S. ''Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules”. Journal of Molecular Modeling 21(3), 1-20, (2015)
Krygowski T. M., Bankiewicz B., Czarnocki Z., Palusiak M., ''Quasi-Aromaticity – What Does It Mean?”, Tetrahedron 71, 4895-4908 (2015)
Turulski, J. "Dimension of the Gibbs function topological manifold: 1. Graph representation of the thermodynamic equilibrium state", Journal of Mathematical Chemistry 53(2), 495-513 (2015)
Turulski, J. "Dimension of the Gibbs function topological manifold: 2. Thermodynamically stable binary quasicrystals: Reality or artefact?", Journal of Mathematical Chemistry 53(2), 517-526 (2015)
2014
2012
Lazny, R., Wolosewicz, K., Dauter, Z., Brzezinski, K. "(1RS,2SR,5SR)-9-Benzyl-2-[(1RS)-1-hydroxybenzyl]-9-azabicyclo[3.3.1]nonan-3-one from synchrotron data" (2012). Acta Crystallogr. E68, o1367.
Kozlowska, M., Rodziewicz, P., Brus, D. M., Breczko, J., Brzezinski, K. "Bis(2,2’:6,2’-terpyridine)ruthenium(II) bis(perchlorate) hemihydrate" (2012). Acta Crystallogr. E68, m1414-m1415.
Liebschner, D., Brzezinski, K., Dauter, M., Dauter, Z., Nowak, M., Kur, J., Olszewski, M. "Dimeric structure of the N-terminal domain of PriB protein from Thermoanaerobacter tengcongensis solved ab initio" (2012). Acta Crystallogr. D68, 1680-1689.
Kozlowska, M., Rodziewicz, P., Brus, D. M., Czyrko, J., Brzezinski, K. "Tris(1,10-phenanthroline-k2N,N')ruthenium(II) bis(perchlorate)" (2012). Acta Crystallogr. E68, m1570-m1571.
Łaźny,R., Ratkiewicz, A., Nodzewska, A.Wysocka, J. "A DFT study of the origins of the stereoselectivity in the aldol reaction of bicyclic amino ketones in the presence of water" Tetrahedron Letters, 2012, 55, 5871-5874
Brzezinski K., Lazny R., Sienkiewicz M., Wojtulewski S., Dauter Z. "(2R)-8-Benzyl-2-[(S)-hydroxy(phenyl)methyl]-8-azabicyclo-[3.2.1]octan-3-one" – Acta Cryst. (2012). 68, 149-150; (DOI: 10.1107/S1600536811053190)
Bankiewicz B., Matczak P.A., Palusiak M. "Elektron densitycharacteristics in bond critical point (QTAIM) vs. interaction energy components(SAPT) – the case of charge-assisted hydrogen bonding" Journal of Physical Chemistry A, 2012,116 (1), 452–459.
Łaźny, R., Ratkiewicz, A., Nodzewska, A., Wynimko, A., Siergiejczyk, L. "Determination of the N-methyl stereochemistry in tropane and granatane derivatives in solution: a computational and NMR spectroscopic study" Tetrahedron 68, 6158 (2012)
Ratkiewicz, A., Truong, T. N. "Kinetics of the C-C Bond Beta Scission Reactions in Alkyl Radical Reaction Class" Journal of Physical Chemistry A 116, 6643–6654 (2012)
Ratkiewicz, A., Truong, T. N. "A canonical form of the complex reaction mechanism" Energy 43, 64-72 (2012)
Ratkiewicz, A., Bankiewicz, B. "Kinetics of 1,5-Hydrogen Migration in the Alkyl Radical Reaction Class" Journal of Physical Chemistry A 116, 242-254 (2012)
2011
Ratkiewicz, A. "Kinetics of the C-C bond beta scission reactions in alkyl radicals" Physical Chemistry Chemical Physics 13, 15037-15046 (2011)
Bankiewicz B., Palusiak M. "Does elektron density in bond criticalpoint reflect the formal charge distribution in H-bridges? The caseof charge-assisted hydrogen bonds (CAHBs)" Computationaland Theoretical Chemistry: 2011, 966, 113-119
Świderski G., Wojtulewski S., Kalinowska M., Świsłocka R., Lewandowski W. "Effect of alkali metal ions on the pyrrole and pyridine p-electron systems in pyrrole-2-carboxylate and pyridine-2-carboxylate molecules: FT-IR, FT-Raman,NMR and theoretical studies", Journal of Molecular Structure 993 (2011) 448–458
Ratkiewicz, A., Bieniewska, J., Truong, T. N. "Abstraction R-OH + H → R⋅-OH + H2 Reaction Class: An Application of the Reaction Class Transition State Theory" International Journal of Chemical Kinetics 43(2), 78-98 (2011)
2010
Ratkiewicz, A., Truong, T. N. "Kinetics of the hydrogen abstraction R−OH + H → R−O•+ H2 reaction class", International Journal of Chemical Kinetics 42, 414-429 (2010)
Ratkiewicz, A., Bankiewicz, B., Truong, T. N. "Kinetics of thermoneutral intramolecular hydrogen migration in alkyl radicals" Physical Chemistry Chemical Physics 12, 10988-10995 (2010)
Ratkiewicz, A., "A generic interface between automated mechanism generator and quantum chemistry based tools for obtaining rates constants" COST Action CM901: Detailed Chemical Kinetic Models for Cleaner Combustion: 1st Annual meeting 15,16 & 17 September 2010 ENSIC, Nancy, Book of Abstracts 28-29 (2010)
Bankiewicz B., Wojtulewski S., Grabowski S. J. "Intramolecular Double Proton Transfer from 2-Hydroxy-2-iminoacetic Acid to 2-Amino-2-oxoacetic Acid"- J.Org. Chem. 75(5), 1419 (2010)
2009
Bankiewicz, B., Huynh, L. K., Ratkiewicz, A., Truong, T. N "Kinetics of 1,4-Hydrogen Migration in the Alkyl Radical Reaction Class" Journal of Physical Chemistry A 113, 1564-1573 (2009)
Muszyńska, M., Ratkiewicz, A., Huynh, L. K., Truong, T. N. "Kinetics of the Hydrogen Abstraction C2H3 + Alkane -> C2H4 + Alkyl Radical Reaction Class" Journal of Physical Chemistry A 113, 8327-8336 (2009)
Wojtulewski, S.,Świderski, G., Grabowski, S.J. "Intramolecular hydrogen bonds in 2-iminoacetic acid and its derivatives - DFTcalculations and 'Atoms in Molecules' analysis" Journal of Molecular Structure (Teochem), 905 34-39 (2009)
Starsze publikacje
Huynh L. K., Panasewicz S., Ratkiewicz A., Truong T.N. "Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2 + Alkenyl Reaction Class" Journal of Physical Chemistry A; 111(11); 2156-2165 (2007)
Huynh L. K., Ratkiewicz A., Truong T. N. "Kinetics of the Hydrogen Abstraction OH + Alkane → H2O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory" . Journal of Physical Chemistry A; 110(2); 473-484 (2006)
Ratkiewicz A., Truong T. N. "Automated mechanism generation: From symbolic calculation to complex chemistry" International Journal of Quantum Chemistry, 106, 244-255 (2006)
Świderski G., Kalinowska M., Wojtulewski S., Lewandowski.W. "Experimental (FT-IR, FT-Raman, 1H NMR) and theoretical study of magnesium, calcium, strontium, and barium picolinates" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 10 August 2005
Lewandowski W., Świderski G., Świslocka R., Wojtulewski S., Koczoń P. "Spectroscopic (Raman, FT-IR and NMR) and theoretical study of alkali metal picolinates" Journal of Physical Organic Chemistry (2005)
Wojtulewski S., Grabowski S.J. "Blue-shifting C-H...Y intramolecular hydrogen bonds - DFT and AIM analyses" Chemical Physics 309, 183-188 (2005)
J.Turulski, J.Niedzielski, "Novel type thermodynamically stable phase in complex chemical system", Match, 82, 19-28, (2004)
J.Turulski, J.Niedzielski, "Earth's biodiversity as interpreted by a chemist", J.Math.Chem., 36, 29-40, (2004)
Ratkiewicz A., Truong T.N. "Applications of chemical graph theory for automated mechanism generation" J.Chem.Inf. & Computer Sci. 43: 36-44 (2003)
Wojtulewski S., Grabowski S.J. "DFT and AIM Studies on Two-Ring Resonance Assisted Hydrogen Bonds" Journal of Molecular Structure (Teochem) 621. 285-291 (2003)
Wojtulewski S., Grabowski S.J. "Analysis of different proton donors and proton acceptors for intramoleculalar hydrogen bonds."Chemical Physics Letters 378. 388-394 (2003)
Turulski J., Su T., Niedzielski J., Pezler B. "Classical theories of the ion/linear quadrupole capture" Int.J.Mass Spectrom.216,115-128 (2002)
Turulski J., Niedzielski J. "The use of graph theory in thermodynamics of phase equilibria" J.Chem.Inf. & Computer Sci.:42, 534-539 (2002)
Wiśniewska M., Grabowski S.J. "Hydrogen bonding properties of the complexes of formaldehyde" Monatshefte fur chemie 133: 305-312 (2002)
Wojtulewski S., Grabowski S.J. "Ab initio and AIM studies on intramolecular dihydrogen bonds" J. Molec. Struct. 645: 287-294 (2002)
Wojtulewski S., Grabowski S.J. "Unconventional F-H...π hydrogen bonds - ab initio and AIM study" Journal of Molecular Structure 605, 235-240 (2002)
Grabowski S.J., Wiśniewska M. "The existence of extremely short O-H bond within O-H...O systems" J. Molec. Struct. 559: 201-207 (2001)
Ratkiewicz A., Niedzielski J., Turulski J., "Effect of a homonuclear molecule on the rate of ion capture", Chem.Phys., 263, 317-325 (2001)
Turulski J., Niedzielski J., Su T., "Simple capture collision model for cation-anion reactions in the gas phase", Chem.Phys., 264, 197-201, (2001)
Grabowski S. J., Krygowski T. M., "The Proton Transfer Path for C=O...H-O Systems Modelled From Crystal Structure Data" CHEMICAL PHYSICS LETTERS, 305, 247-250 (1999)
Ratkiewicz A., Niedzielski J., Turulski J., "Isotope effects in the ion/molecule capture", Int.J.Mass Spectrom. Ion Processes 184, 75-81 (1999)
Grabowski S. J., Krygowski T. M., "Estimation of the Proton Position and the Energy of O-H..O Bridges in Crystals from X-ray Diffraction Data" TETRAHEDRON, 1998, 54, 5683-5694
Krygowski T. M., Grabowski S. J., Konarski J., "Water Molecules as a Gluing Factor in Organic Crystals and Biological Systems" TETRAHEDRON, 1998, 54, 11311-11316
Grabowski S. J., Analysis of C=O...H-O Interactions in Organic Crystal Structures TETRAHEDRON, 1998, Vol. 54, pp 10153-10160
Pezler B., Niedzielski J., Ratkiewicz A., Turulski J., "Temperature dependence of the charge-linear dipole capture rate constant "CHEM PHYS 1997, 222, 215-221
Grabowski S. J., "Simulation of the Orthorhombic Crystal Structure of Acetylene Using Atom-Atom Potential Calculations" J CHEMRES-S, 1996, vol. S , 534-535
Grabowski S. J., Wilamowski J., Osman D., Speioł J. J., Rodier N., Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2methylphenyl)-but-1-ene-1,1-dicarbonitrile (MMBD) AUST J CHEM, 1996, 49, 951-954
Ratkiewicz A., Turulski J., Niedzielski J., "Non-adiabatic effects in the reactions of strongly polar ions with molecule" J.Chem.Soc. Faraday Trans., 92, 4155-4158, (1996)
Bukowski R., Jeziorski B., Rybak S., Szalewicz K., 2nd-Order Correlation-Energy for H2O Using Explicitly Correlated Gaussian Geminals, J CHEM PHYS, 1995, 102(2), 888-897
Grabowski S. J., Dubis A., Intramolecular C-H..Hydrogen Bonds in the Crystal-Structure of Ethyl 3,4,5-Trimethoxybenzoate (Etmb) POLISH J CHEM, 1995, 69(2), 218-222
Grabowski S. J., Pi-Electrons as an Acceptor of Proton in H-Bonds in the Structure of Acetylene POLISH J CHEM, 1995, Vol 69, Iss 2, pp 223-228
Ratkiewicz A., Niedzielski J., Turulski J., Non-adiabatic Effects in Ion-Molecule Reactions INT J MASS SPECTROM ION PROC, 142(1-2), 31-39 (1995)
Ratkiewicz A., Turulski J., Niedzielski J., "Non-adiabatic effects in ion/ molecule reactions" Int. J. Mass Spectrom. Ion Processes, 139, 155-162, (1995),
Turulski J., Niedzielski J., Pezler B. "The capture rate of an ion by a symmetrical top quadrupole" Chem.Phys.,192, 319-323, (1995),
Turulski J., Niedzielski J., "Transition State Theory of Fast Charge-Transfer Reactions", in "Advances in Classical Trajectory Methods" ed. W. Hase, JAI Press Greenwich, 2, 209-253,(1994)
Turulski J., Niedzielski J., Pezler B., "Transition- State Theory treatment of capture collisions between ions and symmetric top dipolar molecules." J.Chem.Soc.Faraday Trans., 90, 3061-3063, (1994)
Turulski J., Niedzielski J., "The classical langevin rate constant for the ion- molecule capture: when, if at all, is it constant ?" Int.J. Mass Spectrom. Ion Processes, 139, 155-162, (1994)
Pezler B., Turulski J., Niedzielski J. "Effect of anisotropy of polarizibility of the linear quadrupole molecule on the rate of ion capture" J. Chem.Soc. Faraday Trans., 89, 655-670, (1993)
Turulski J., Mazurek A., Niedzielski J."Effect of the transmission reflection properties of the barrier for the activated complex on the rate" Int. J.Mass Spectr.Ion Processes, 128, 165-171 ,(1993)
Turulski J., Niedzielski J., Sakimoto K. "The rate of ion-linear dipole capture at extremely low temperatures estimated with the use the SACM" Chem.Phys., 177, 387-395, (1993),
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