Publikációk

Amennyiben valamely publikációhoz nem rendelkezik hozzáféréssel, kérjük írjon egy üzenetet a julianna.olah@mail.bme.hu címre.

  1. Exploring Hydrogen Evolution Accompanying Nitrogen Reduction on Biomimetic Nitrogenase Analogs: Can Fe-NxHy Intermediates Be Active Under Turnover Conditions?
    Benedek, Z. ; Papp, M. ; Oláh, J. ; Szilvási, T. Inorg. Chem., 2019, 58, 7969-7977.
    DOI PubMed

  2. Identifying the Rate-Limiting Elementary Steps of Nitrogen Fixation with Single-Site Fe Model Complexes /OPEN ACCESS!/
    Benedek, Z. ; Papp, M. ; Oláh, J. ; Szilvási, T. Inorg. Chem., 2018, 57, 8499-8508.
    DOI PubMed REAL WoS Scopus

  3. Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism
    Kiss, D.J. ; Oláh, J. ; Tóth, G. ; Menyhárd, D.K. ; Ferenczy, G.G. Theor. Chem. Acc., 2018, 137, 162.
    DOI WoS Scopus

  4. First Principles Calculation of the Reaction Rates for Ligand Binding to Myoglobin: The Cases of NO and CO /OPEN ACCESS!/
    Lábas, A ; Menyhárd, D.K. ; Harvey, J.N. ; Oláh, J. Chem. Eur. J., 2018, 24, 5350-5358.
    DOI PubMed REAL WoS

  5. Spin Crossover Behavior in a Homologous Series of Iron(II) Complexes Based on Functionalized Bipyridyl Ligands
    Xue, S.; Guo, Y.; Rotaru, A.; Müller-Bunz, H.; Morgan, G.G.; Trzop, E.; Collet, E.; Oláh, J.; Garcia, Y. Inorg. Chem., 2018, 57, 9880-9891.
    DOI PubMed REAL WoS Scopus

  6. How can we detect hydrogen bond local cooperativity in liquid water: A simulation study
    Bakó, I. ; Lábas, A. ; Hermansson, K. ; Oláh, J. J. Mol. Liq., 2017, 245, 140-146.
    DOI REAL WoS Scopus

  7. Hydration sphere structure of proteins: A theoretical study
    Lábas, A. ; Bakó, I. ; Oláh, J. J. Mol. Liq., 2017, 238, 462-469.
    DOI REAL WoS Scopus

  8. Water-Formamide Mixtures: Topology of the Hydrogen-Bonded Network
    Bakó, I. ; Oláh, J. ; Lábas, A. ; Bálint, S. ; Pusztai, L. ; Funel, M.C.B. J. Mol. Liq., 2017, 228, 25-31.
    DOI REAL WoS Scopus

  9. Combined Docking and Quantum Chemical Study on CYP-mediated Metabolism of Estrogens in Man
    Lábas, A. ; Krámos, B. ; Oláh, J. Chem. Res. Toxicol., 2017, 30, 583-594.
    DOI PubMed REAL WoS Scopus

  10. Theoretical Assessment of Low-Valent Germanium Compounds as Transition Metal Ligands: Can They Be Better than Phosphines or NHCs?
    Benedek, Z.; Szilvási, T. Organometallics, 2017, 36, 1591-1600.
    DOI

  11. Theoretical Evidence for the Utilization of Low-Valent Main-Group Complexes as Rare-Synthon Equivalents
    Benedek, Z.; Orbán, B.; Szilvási, T. Chem. Eur. J., 2017, 23, 17908-17914.
    DOI PubMed

  12. Dual Role of the Active Site Residues of Thermus thermophilus 3-Isopropylmalate Dehydrogenase: Chemical Catalysis and Domain Closure
    Gráczer, É. ; Szimler, T. ; Garamszegi, A. ; Konarev, P.V. ; Lábas, A. ; Oláh, J. ; Palló, A. ; Svergun, D.I. ; Merli, A. ; Závodszky, P.; Weiss, M.S.; Vas, M. Biochemistry, 2016, 55, 560-574.
    DOI PubMed REAL WoS Scopus

  13. Synthesis, experimental and theoretical studies on the factors influencing the pKa values of new crown ethers containing a diarylphosphinic acid unit
    Szabó, T. ; Dargó, G. ; Szentjóbi, H. ; Tóth, T. ; Krámos, B. ; Izrael, R. ; Oláh, J. ; Németh, T. ; Balogh, G.T. ; Huszthy, P. Tetrahedron, 2016, 72, 8593-8602.
    DOI REAL WoS Scopus

  14. Glutamate 270 plays an essential role in K+-activation and domain closure of Thermus thermophilus isopropylmalate dehydrogenase /OPEN ACCESS!/
    Gráczer, É. ; Palló, A. ; Oláh, J. ; Szimler, T. ; Konarev, P.V. ; Svergun, D.I. ; Merli, A. ; Závodszky, P. ; Weiss, M.S. ; Vas, M. FEBS Letters, 2015, 589, 240-245.
    DOI PubMed REAL WoS Scopus

  15. The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process
    Krámos, B.; Oláh, J. Struct. Chem., 2015, 26, 279-300.
    DOI REAL WoS Scopus

  16. Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complex
    Lábas, A.; Krámos, B.; Bakó, I.; Oláh, J. Struct. Chem., 2015, 26, 1411-1423.
    DOI REAL WoS Scopus

  17. Molecular Mechanism for the Thermo-Sensitive Phenotype of CHO-MT58 Cell Line Harbouring a Mutant CTP:Phosphocholine Cytidylyltransferase /OPEN ACCESS!/
    Marton, L. ; Nagy, G.N. ; Ozohanics, O. ; Lábas, A. ; Krámos, B. ; Oláh, J. ; Vékey, K. ; Vértessy, B.G. PLOS One, 2015, 10, e0129632.
    DOI PubMed REAL WoS Scopus

  18. How does the protein environment optimize the thermodynamics of thiol sulfenylation? Insights from model systems to QM/MM calculations on human 2-Cys peroxiredoxin
    Oláh, J. ; van Bergen, L. ; De Proft, F. ; Roos, G. J. Biomol. Struct. Dyn., 2015, 33, 584-596.
    DOI PubMed REAL WoS Scopus

  19. Can low-valent silicon compounds be better transition metal ligands than phosphines and NHCs? /OPEN ACCESS!/
    Benedek, Z.; Szilvási, T. RSC Adv., 2015, 5, 5077-5086.
    DOI

  20. Convergence of Atomic Charges with the Size of the Enzymatic Environment
    Vanpoucke, D.E.P. ; Oláh, J. ; De Proft, F. ; Van Speybroeck, V. ; Roos, G. J. Chem. Inf. Model., 2015, 55, 564-571.
    DOI PubMed REAL WoS Scopus

  21. Enolization as an Alternative Proton Delivery Pathway in Human Aromatase (P450 19A1)
    Krámos, B.; Oláh, J. J. Phys. Chem. B, 2014, 118, 390-405.
    DOI WoS Scopus

  22. Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysis /OPEN ACCESS!/
    Palló, A. ; Oláh, J. ; Gráczer, É. ; Merli, A. ; Závodszky, P. ; Weiss, M.S. ; Vas, M. FEBS Journal, 2014, 281, 5063-5076.
    DOI PubMed REAL WoS Scopus

  23. Molecular tailoring: a possible synthetic route to hexasilabenzene
    Benedek, Z.; Szilvási, T.; Veszprémi, T. Dalton Trans., 2014, 43, 1184-1190.
    DOI PubMed

  24. Hydrogen bond network topology in liquid water and methanol: a graph theory approach /OPEN ACCESS!/
    Bakó, I. ; Bencsura, Á. ; Hermannson, K. ; Bálint, S. ; Grósz, T. ; Chihaia, V. ; Oláh, J. Phys. Chem. Chem. Phys., 2013, 15, 15163-15171.
    DOI PubMed REAL WoS Scopus

  25. Oxazol-2-ylidenes. A new class of stable carbenes? /OPEN ACCESS!/
    Kelemen, Z ; Hollóczki, O. ; Oláh, J. ; Nyulászi, L. RSC Adv., 2013, 3, 7970-7978.
    DOI WoS Scopus

  26. Evolutionary and mechanistic insights into substrate and product accommodation of CTP:phosphocholine cytidylyltransferase from Plasmodium falciparum /OPEN ACCESS!/
    Nagy, G.N. ; Marton, L. ; Krámos, B. ; Oláh, J. ; Révész, A. ; Vékey, K. ; Delsuc, F. ; Hunyadi-Gulyas, E. ; Medzihradszky, K.F. ; Lavigne, M.; Vial, H.; Cerdan, L.; Vértessy, B.G. FEBS Journal, 2013, 280, 3132-3148.
    DOI PubMed REAL WoS Scopus

  27. Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions /OPEN ACCESS!/
    Náray-Szabó, G. ; Oláh, J. ; Krámos, B. Biomolecules, 2013, 3, 662-702.
    DOI Scopus

  28. Solution behavior of iron(III) and iron(II) porphyrins in DMSO and reaction with superoxide. Effect of neighboring positive charge on thermodynamics, kinetics and nature of iron-(su)peroxo product
    Duerr, K. ; Troeppner, O. ; Oláh, J. ; Li, J. ; Zahl, A. ; Drewello, T. ; Jux, N. ; Harvey, J.N. ; Ivanovic-Burmazovic, I. Dalton Trans., 2012, 41, 546-557.
    DOI WoS

  29. Direct Hydride Shift Mechanism and Stereoselectivity of P450nor Confirmed by QM/MM Calculations
    Krámos, B. ; Menyhárd, D.K. ; Oláh, J. J. Phys. Chem. B, 2012, 116, 872-885.
    DOI WoS Scopus

  30. Does Compound I Vary Significantly between Isoforms of Cytochrome P450? /OPEN ACCESS!/
    Lonsdale, R. ; Oláh, J. ; Harvey, J.N. ; Mulholland, A.J. J. Am. Chem. Soc., 2011, 133, 15464-15474.
    DOI WoS Scopus

  31. Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450 /OPEN ACCESS!/
    Oláh, J. ; Mulholland, A.J. ; Harvey, J.N. Proc. Natl. Acad. Sci. USA, 2011, 108, 6050-6055.
    DOI WoS Scopus

  32. Studies on an iron(III)-peroxo porphyrin. Iron(III)-peroxo or iron(II)-superoxo?
    Duerr, K.; Oláh, J.; Davydov, R.; Kleimann, M.; Li, J.; Lang, N.; Puchta, R.; Hübner, E.; Drewello, T.; Harvey, J.N.; Juxa, N.; Ivanović-Burmazović, I. Dalton Trans., 2010, 39, 2049-2056.
    DOI WoS

  33. Combining the chemistries of silylene and sulfur-nitrogen compounds-SiS2N2 and related systems
    Oláh, J. ; Veszprémi, T. ; Woollins, J.D. ; Blockhuys, F. Dalton Trans., 2010, 39, 3256-3263.
    DOI WoS Scopus

  34. Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives
    Correa, J.V. ; Jaque, P. ; Oláh, J. ; Toro-Labbe, A. ; Geerlings, P. Chem. Phys. Lett., 2009, 470, 180-186.
    DOI WoS Scopus

  35. NO bonding to heme groups: DFT and correlated ab initio calculations
    Oláh, J. ; Harvey, J.N. J. Phys. Chem. A, 2009, 113, 7338-7345.
    DOI WoS

  36. Mechanism of water addition to silatriafulvenes and silapentafulvenes
    Oláh, J. ; Veszprémi, T. Organometallics, 2008, 27, 2723-2729.
    DOI WoS Scopus

  37. Synthesis of vinca alkaloids and related compounds. Part 110: A new synthetic method for the preparation of pandoline-type alkaloid-like molecules
    Tóth, F. ; Oláh, J. ; Kalaus, G. ; Greiner, I. ; Szőllősy, Á. ; Gömöry, Á. ; Hazai, L. ; Szántay, C. Tetrahedron, 2008, 64, 7949-7955.
    DOI WoS Scopus

  38. Silylenes: A unified picture of their stability, acid-base and spin properties, nucleophilicity, and electrophilicity via computational and conceptual density functional theory
    Oláh, J. ; Veszprémi, T. ; De Proft, F. ; Geerlings, P. J. Phys. Chem. A, 2007, 111, 10815-10823.
    DOI WoS Scopus

  39. Relationship between electrophilicity and spin-philicity of divalent and monovalent species of group 14 and 15 elements
    Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P. J. Mol. Struct. (THEOCHEM), 2006, 771, 135-140.
    DOI WoS Scopus

  40. On the usefulness of bond orders and overlap populations to chalcogen-nitrogen systems
    Oláh, J. ; Blockhuys, F. ; Veszprémi, T. ; Van Alsenoy, C. Eur. J. Inorg. Chem., 2006, 69-77.
    DOI WoS Scopus

  41. Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence
    Medebach, M. ; Jordan, R.C. ; Reiber, H. ; Schope, H.J. ; Biehl, R. ; Evers, M. ; Hessinger, D. ; Oláh, J. ; Palberg, T. ; Schönberger, E. ; Wette, P. J. Chem. Phys., 2005, 123, 104903.
    DOI WoS

  42. Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes
    Oláh, J. ; Veszprémi, T. ; Nguyen, M.T. Chem. Phys. Lett., 2005, 401, 337-341.
    DOI WoS Scopus

  43. Hard-soft acid-base interactions of silylenes and germylenes
    Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P. J. Phys. Chem. A, 2005, 109, 1608-1615.
    DOI WoS Scopus

  44. Is there a satisfactory description of the molecular structure of Roesky's ketone?
    Tersago, K. ; Oláh, J. ; Martin, J.M.L. ; Veszprémi, T. ; Van Alsenoy, C. ; Blockhuys, F. Chem. Phys. Lett., 2005, 413, 440-444.
    DOI WoS Scopus

  45. NaSCN: Striking differences between its gas-phase and crystal-phase structure: A theoretical study
    Oláh, J. ; Van Alsenoy, C. ; Veszprémi, T.J. Phys. Chem. A, 2004, 108, 8400-8406.
    DOI WoS Scopus

  46. Spin-philicity and spin-donicity of substituted carbenes, silylenes, germylenes, and stannylenes
    Oláh, J. ; De Proft, F. ; Veszprémi, T. ; Geerlings, P.J. Phys. Chem. A, 2004, 108, 490-499.
    DOI WoS Scopus

  47. Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)(2)N-O-N(CF3)(2)
    Oláh, J. ; Veszprémi, T. J. Mol. Struct. (THEOCHEM), 2003, 620, 157-163.
    DOI WoS Scopus

  48. Relationship between stability and dimerization ability of silylenes
    Oláh, J. ; Veszprémi, T. J. Organomet. Chem., 2003, 686, 112-117.
    DOI WoS Scopus

  49. Organizing atomic partial charges into a database
    Csonka, G.I. ; Ruzsinszky, A. ; Oláh, J. ; Van Alsenoy, C. J. Mol. Struct. (THEOCHEM), 2002, 589-590, 1-5.
    DOI WoS Scopus

  50. Condensed Fukui functions derived from Stockholder charges: Assessment of their performance as local reactivity descriptors
    Oláh, J. ; Van Alsenoy, C. ; Sannigrahi, A.B. J. Phys. Chem. A, 2002, 106, 3885-3890.
    DOI WoS