Publications

If you cannot access a publication you are interested in, please send a message to olah.julianna@vbk.bme.hu.

2024
73. Naphthalimide-Tagged Iron(II) Spin Crossover Complex with Synergy of Ratiometric Fluorescence for Thermosensing

Junchuang Feng, Xiaoqin Wang, Liang Wang, Joseph Kfoury, Julianna Oláh, Shishen Zhang, Lifei Zou, Yunnan Guo, and Shufang Xue. Inorganic Chemistry 2024 63 (1), 108-116

72. Spin-state versatility in Fe II4L6 supramolecular cages with a pyridyl-hydrazone ligand scaffold modulated by solvents and counter anions

Li, Weiyang and Li, Xiaochun and Robeyns, Koen and Wolff, Mariusz and Kfoury, Joseph and Oláh, Julianna and Herchel, Radovan and Demeshko, Serhiy and Meyer, Franc and Garcia, Yann. Dalton Trans., 2024,53, 1449-1459

71. Role of Lewis acid/base anchor atoms in catalyst regeneration: a comprehensive study on biomimetic EP3Fe nitrogenases

Joseph Kfoury, and Julianna Oláh. Phys. Chem. Chem. Phys., 2024,26, 12520-12529

70. Gaseous inhibition of the transsulfuration pathway by cystathionine β-synthase

McFarlane, Neil R. and Gui, Jiangli and Oláh, Julianna and Harvey, Jeremy N. Phys. Chem. Chem. Phys., 2024,26, 16579-16588

2023
69. Naphthalimide-Tagged Iron (II) Spin Crossover Complex with Synergy of Ratiometric Fluorescence for Thermosensing

Junchuang Feng, Xiaoqin Wang, Liang Wang, Joseph Kfoury, Julianna Oláh, Shishen Zhang, Lifei Zou, Yunnan Guo, Shufang Xue. Inorganic Chemistry, 2023, 63, 108-116.

68. Hydration sphere structure of architectural molecules: polyethylene glycol and polyoxymethylene oligomers

Ahmed M Rozza, Danny EP Vanpoucke, Eva-Maria Krammer, Julie Bouckaert, Ralf Blossey, Marc F Lensink, Mary Jo Ondrechen, Imre Bakó, Julianna Oláh, Goedele Roos. Journal of Molecular Liquids, 2023, 384, 122172.

67. Computational investigations of biomolecule-small molecule interactions

AMA Rozza, PhD Dissertation 2023.

66. A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase

Meelua, Wijitra; Wanjai, Tanchanok; Thinkumrob, Natechanok; Olah, Julianna; Cairns, James R. Ketudat; Hannongbua, Supa; Ryde, Ulf; Jitonnom, Jitrayut. Phys. Chem. Chem. Phys., 2023, 25, 8767-8778.

2022
65. Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinase from QM/MM molecular dynamics simulation and potential energy surface

Meelua, W.; Wanjai, T.; Thinkumrob, N.; Oláh, J.; Mujika, J.I.; Ketudat-Cairns, J.R.; Hannongbua, S.; Jitonnom, J. Journal of Biomolecular Structure and Dynamics, 2022, 40, 7439-7449.

64. Theoretical insights into water network of B-DNA duplex with Watson-Crick and Hoogsteen base pairing geometries

Rozza, A.M.; Bakó, I.; Oláh, J. Journal of Molecular Liquids, 2022, 362, 119728.

63. The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry

Rozza, Ahmed M.; Papp, Marcell; McFarlane, Neil R.; Harvey, Jeremy N.; Oláh, Julianna. Chem. Eur. J., 2022, 28, e202200930.

62. H2 and N2 Binding Affinities Are Coupled in Synthetic Fe Nitrogenases Limiting N2 Fixation

Kfoury, J.; Benedek, Z.; Szilvási, T.; Oláh, J. Organometallics, 2022, 41 (10), 1134-1146.

61. Role of water coordination at zinc binding site and its catalytic pathway of dizinc creatininase: insights from quantum cluster approach

Meelua, Wijitra; Oláh, Julianna; Jitonnom, Jitrayut. J. Comput. Aided Mol. Des., 2022, 36, 279–289.

60. The Structure-Derived Mechanism of Box H/ACA Pseudouridine Synthase Offers a Plausible Paradigm for Programmable RNA Editing

Kiss, Dóra Judit; Oláh, Julianna; Tóth, Gergely; Varga, Máté; Stirling, András; Menyhárd, Dóra K.; Ferenczy, György G. ACS Catalysis, 2022, 12 (5), 2756-2769.

59. A spin crossover (Fe4L6)-L-II cage based on pyridyl-hydrazone sites

Li, Weiyang; Liu, Cuilian; Kfoury, Joseph; Oláh, Julianna; Robeyns, Koen; Singleton, Michael L.; Demeshko, Serhiy; Meyer, Franc; Garcia, Yann. Chem. Commun., 2022, 58, 11653-11656.

58. Hydration sphere structure of architectural molecules: polyethylene glycol and polyoxymethylene oligomers

Rozza, A.M.; Bakó, I.; Oláh, J. Journal of Molecular Liquids, 2022, 362, 119728.

57. Átmenetifém-tartalmú biológiailag aktív rendszerek reaktivitása

Olah, Julianna. Doctoral Dissertation.

2021
56. The Reactivity of Human and Equine Estrogen Quinones towards Purine Nucleosides

Benedek, Zsolt; Girnt, Peter; Oláh, Julianna. Symmetry, 2021, 13, 1641.

55. Iron( ii ) pillared-layer responsive frameworks via “kagome dual” (kgd) supramolecular tessellations

Xue, Shufang; Wang, Liang; Naik, Anil D.; Oláh, Julianna; Robeyns, Koen; Rotaru, Aurelian; Guo, Yunnan; Garcia, Yann. Inorg. Chem. Front., 2021, 8, 3532-3546.

2020
54. Online conferences – Towards a new (virtual) reality

Roos, Goedele; Oláh, Julianna; Ingle, Rebecca; Kobayashi, Rika; Feldt, Milica. Computational and Theoretical Chemistry, 2020, 112975.

53. Demonstrating the Direct Relationship between Hydrogen Evolution Reaction and Catalyst Deactivation in Synthetic Fe Nitrogenases

Benedek, Zsolt; Papp, Marcell; Oláh, Julianna; Szilvási, Tibor. ACS Catalysis, 2020, 10 (21), 12555-12568.

52. Gas Sensing by Bacterial H-NOX Proteins: An MD Study

Rozza, Ahmed M.; Menyhárd, Dóra K.; Oláh, Julianna. Molecules, 2020, 25, 2882.

51. DFT study of formation and properties of dinuclear zirconocene cations: Effects of ligand structure, solvent, and metal on the dimerization process

Meelua, Wijitra; Keawkla, Natchayatorn; Oláh, Julianna; Jitonnom, Jitrayut. Journal of Organometallic Chemistry, 2020, 905, 121024.

2019
50. 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.

2018
49. Identifying the Rate-Limiting Elementary Steps of Nitrogen Fixation with Single-Site Fe Model Complexes

Benedek, Z.; Papp, M.; Oláh, J.; Szilvási, T. Inorg. Chem., 2018, 57, 8499-8508.

48. 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.

47. First Principles Calculation of the Reaction Rates for Ligand Binding to Myoglobin: The Cases of NO and CO

Lábas, A.; Menyhárd, D.K.; Harvey, J.N.; Oláh, J. Chem. Eur. J., 2018, 24, 5350-5358.

46. 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.

2017
45. 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.

44. Hydration sphere structure of proteins: A theoretical study

Lábas, A.; Bakó, I.; Oláh, J. J. Mol. Liq., 2017, 238, 462-469.

43. 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.

42. 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.

41. 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.

40. 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.

2016
39. 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.

38. 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.

2015
37. Glutamate 270 plays an essential role in K+-activation and domain closure of Thermus thermophilus isopropylmalate dehydrogenase

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.

36. 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.

35. 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.

34. Molecular Mechanism for the Thermo-Sensitive Phenotype of CHO-MT58 Cell Line Harbouring a Mutant CTP:Phosphocholine Cytidylyltransferase

Marton, L.; Nagy, G.N.; Ozohanics, O.; Lábas, A.; Krámos, B.; Oláh, J.; Vértesy, K.; Vértesy, B.G. PLOS One, 2015, 10, e0129632.

33. 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.

32. Can low-valent silicon compounds be better transition metal ligands than phosphines and NHCs?

Benedek, Z.; Szilvási, T. RSC Adv., 2015, 5, 5077-5086.

31. 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.

2014
30. Enolization as an Alternative Proton Delivery Pathway in Human Aromatase (P450 19A1)

Krámos, B.; Oláh, J. J. Phys. Chem. B, 2014, 118, 390-405.

29. Structural and energetic basis of isopropylmalate dehydrogenase enzyme catalysis

Palló, A.; Oláh, J.; Gráczer, É.; Merli, A.; Závodszky, P.; Weiss, M.S.; Vas, M. FEBS Journal, 2014, 281, 5063-5076.

28. Molecular tailoring: a possible synthetic route to hexasilabenzene

Benedek, Z.; Szilvási, T.; Veszprémi, T. Dalton Trans., 2014, 43, 1184-1190.

2013
27. Hydrogen bond network topology in liquid water and methanol: a graph theory approach

Bakó, I.; Bencsura, Á.; Hermansson, K.; Bálint, S.; Grósz, T.; Chihaia, V.; Oláh, J. Phys. Chem. Chem. Phys., 2013, 15, 15163-15171.

26. Oxazol-2-ylidenes. A new class of stable carbenes?

Oláh, J.; Blockhuys, F.; Van Alsenoy, C.; De Proft, F.; Geerlings, P. RSC Adv., 2013, 3, 18740-18744.

25. Evolutionary and mechanistic insights into substrate and product accommodation of CTP:phosphocholine cytidylyltransferase from Plasmodium falciparum

Nagy, G.N.; Marton, L.; Krámos, B.; Oláh, J.; Révész, A.; Vértesy, B.G.; Medzihradszky, K.F. FEBS Journal, 2013, 280, 3132-3148.

24. Quantum Mechanical Modeling: A Tool for the Understanding of Enzyme Reactions

Náray-Szabó, G.; Oláh, J.; Krámos, B. Biomolecules, 2013, 3, 662-702.

2012
23. 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.

22. 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.

2011
21. Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

Lonsdale, R.; Oláh, J.; Harvey, J.N.; Mulholland, A.J. J. Am. Chem. Soc., 2011, 133, 15464-15474.

20. Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

Oláh, J.; Mulholland, A.J.; Harvey, J.N. Proc. Natl. Acad. Sci. USA, 2011, 108, 6050-6055.

2010
19. 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.; Jux, N.; Ivanovic-Burmazovic, I. Dalton Trans., 2010, 39, 2049-2056.

18. 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.

2009
17. 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.

16. NO bonding to heme groups: DFT and correlated ab initio calculations

Oláh, J.; Harvey, J.N. J. Phys. Chem. A, 2009, 113, 7338-7345.

2008
15. Mechanism of water addition to silatriafulvenes and silapentafulvenes

Oláh, J.; Veszprémi, T. Organometallics, 2008, 27, 2723-2729.

14. 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.; Szollosy, Á.; Gömöry, Á.; Hazai, L.; Szántay, C. Tetrahedron, 2008, 64, 7949-7955.

2007
13. 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.

2006
12. 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.

11. 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.

2005
10. 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.

9. Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes

Oláh, J.; Veszprémi, T.; Nguyen, M.T. Chem. Phys. Lett., 2005, 401, 337-341.

8. 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.

7. 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.

2004
6. 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.

5. 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.

2003
4. Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N-O-N(CF3)2

Oláh, J.; Veszprémi, T. J. Mol. Struct. (THEOCHEM), 2003, 620, 157-163.

3. Relationship between stability and dimerization ability of silylenes

Oláh, J.; Veszprémi, T. J. Organomet. Chem., 2003, 686, 112-117.

2002
2. 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.

1. 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.