| Condensed Fukui functions derived from stockholder charges: assessment of their performance as local reactivity descriptors J Oláh, C Van Alsenoy, AB Sannigrahi The Journal of Physical Chemistry A 106 (15), 3885-3890, 2002 | 217 | 2002 |
| Does compound I vary significantly between isoforms of cytochrome P450? R Lonsdale, J Oláh, AJ Mulholland, JN Harvey Journal of the American Chemical Society 133 (39), 15464-15474, 2011 | 201 | 2011 |
| Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450 J Oláh, AJ Mulholland, JN Harvey Proceedings of the National Academy of Sciences 108 (15), 6050-6055, 2011 | 119 | 2011 |
| Online conferences–Towards a new (virtual) reality G Roos, J Oláh, R Ingle, R Kobayashi, M Feldt Computational and Theoretical Chemistry 1189, 112975, 2020 | 96 | 2020 |
| NO bonding to heme groups: DFT and correlated ab initio calculations J Oláh, JN Harvey The Journal of Physical Chemistry A 113 (26), 7338-7345, 2009 | 93 | 2009 |
| Hydrogen bond network topology in liquid water and methanol: a graph theory approach I Bakó, Á Bencsura, K Hermannson, S Bálint, T Grósz, V Chihaia, J Oláh Physical Chemistry Chemical Physics 15 (36), 15163-15171, 2013 | 81 | 2013 |
| Hard− Soft Acid− Base Interactions of Silylenes and Germylenes J Oláh, FD Proft, T Veszprémi, P Geerlings The Journal of Physical Chemistry A 109 (8), 1608-1615, 2005 | 75 | 2005 |
| Spin-philicity and spin-donicity of substituted carbenes, silylenes, germylenes, and stannylenes J Oláh, F De Proft, T Veszprémi, P Geerlings The Journal of Physical Chemistry A 108 (3), 490-499, 2004 | 73 | 2004 |
| Silylenes: A Unified Picture of Their Stability, Acid− Base and Spin Properties, Nucleophilicity, and Electrophilicity via Computational and Conceptual Density Functional Theory J Oláh, T Veszprémi, F De Proft, P Geerlings The Journal of Physical Chemistry A 111 (42), 10815-10823, 2007 | 50 | 2007 |
| Spin crossover behavior in a homologous series of iron (II) complexes based on functionalized bipyridyl ligands S Xue, Y Guo, A Rotaru, H Müller-Bunz, GG Morgan, E Trzop, E Collet, ... Inorganic Chemistry 57 (16), 9880-9891, 2018 | 48 | 2018 |
| Spin-philicity and spin-donicity of simple nitrenes and phosphinidenes J Oláh, T Veszprémi, MT Nguyen Chemical physics letters 401 (4-6), 337-341, 2005 | 40 | 2005 |
| Oxazol-2-ylidenes. A new class of stable carbenes? Z Kelemen, O Hollóczki, J Oláh, L Nyulászi RSC Advances 3 (21), 7970-7978, 2013 | 39 | 2013 |
| Quantum mechanical modeling: a tool for the understanding of enzyme reactions G Náray-Szabó, J Oláh, B Krámos Biomolecules 3 (3), 662-702, 2013 | 38 | 2013 |
| Studies on an iron (iii)-peroxo porphyrin. Iron (iii)-peroxo or iron (ii)-superoxo? K Duerr, J Olah, R Davydov, M Kleimann, J Li, N Lang, R Puchta, ... Dalton Transactions 39 (8), 2049-2056, 2010 | 35 | 2010 |
| Relationship between stability and dimerization ability of silylenes J Oláh, T Veszprémi Journal of organometallic chemistry 686 (1-2), 112-117, 2003 | 32 | 2003 |
| Drude-type conductivity of charged sphere colloidal crystals: Density and temperature dependence M Medebach, RC Jordán, H Reiber, HJ Schöpe, R Biehl, M Evers, ... The Journal of chemical physics 123 (10), 2005 | 29 | 2005 |
| Water-formamide mixtures: Topology of the hydrogen-bonded network I Bakó, J Oláh, A Lábas, S Bálint, L Pusztai, MCB Funel Journal of Molecular Liquids 228, 25-31, 2017 | 28 | 2017 |
| Convergence of atomic charges with the size of the enzymatic environment DEP Vanpoucke, J Oláh, F De Proft, V Van Speybroeck, G Roos Journal of chemical information and modeling 55 (3), 564-571, 2015 | 27 | 2015 |
| Direct Hydride Shift Mechanism and Stereoselectivity of P450nor Confirmed by QM/MM Calculations B Kramos, DK Menyhard, J Olah The Journal of Physical Chemistry B 116 (2), 872-885, 2012 | 27 | 2012 |
| Identifying the rate-limiting elementary steps of nitrogen fixation with single-site Fe model complexes Z Benedek, M Papp, J Oláh, T Szilvási Inorganic chemistry 57 (14), 8499-8508, 2018 | 25 | 2018 |
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