Követés
Julianna Olah
Cím
Hivatkozott rá
Hivatkozott rá
Év
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
2132002
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
1992011
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
1152011
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
942009
Online conferences–Towards a new (virtual) reality
G Roos, J Oláh, R Ingle, R Kobayashi, M Feldt
Computational and Theoretical Chemistry 1189, 112975, 2020
902020
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
782013
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
732005
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
732004
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
502007
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
462018
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
402005
Oxazol-2-ylidenes. A new class of stable carbenes?
Z Kelemen, O Hollóczki, J Oláh, L Nyulászi
RSC advances 3 (21), 7970-7978, 2013
392013
Quantum mechanical modeling: a tool for the understanding of enzyme reactions
G Náray-Szabó, J Oláh, B Krámos
Biomolecules 3 (3), 662-702, 2013
342013
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
332010
Relationship between stability and dimerization ability of silylenes
J Oláh, T Veszprémi
Journal of organometallic chemistry 686 (1-2), 112-117, 2003
302003
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
292005
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
282017
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
272015
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
272012
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
222018
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Cikkek 1–20