Imre Papai
Imre Papai
Research Centre for Natural Sciences Budapest
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Cited by
Cited by
Gaussian density functional calculations on hydrogen-bonded systems
F Sim, A St. Amant, I Papai, DR Salahub
Journal of the American Chemical Society 114 (11), 4391-4400, 1992
Theoretical studies on the bifunctionality of chiral thiourea-based organocatalysts: competing routes to C− C bond formation
A Hamza, G Schubert, T Soos, I Papai
Journal of the American Chemical Society 128 (40), 13151-13160, 2006
Turning frustration into bond activation: a theoretical mechanistic study on heterolytic hydrogen splitting by frustrated Lewis pairs
TA Rokob, A Hamza, A Stirling, T Soós, I Pápai
Angewandte Chemie International Edition 47 (13), 2435-2438, 2008
A frustrated-Lewis-pair approach to catalytic reduction of alkynes to cis-alkenes
K Chernichenko, Á Madarász, I Pápai, M Nieger, M Leskelä, T Repo
Nature chemistry 5 (8), 718, 2013
Rationalizing the Reactivity of Frustrated Lewis Pairs: Thermodynamics of H2 Activation and the Role of Acid−Base Properties
TA Rokob, A Hamza, I Pápai
Journal of the American Chemical Society 131 (30), 10701-10710, 2009
Expanding the Scope of Metal‐Free Catalytic Hydrogenation through Frustrated Lewis Pair Design
G Erős, H Mehdi, I Pápai, TA Rokob, P Király, G Tárkányi, T Soós
Angewandte Chemie 122 (37), 6709-6713, 2010
On the Mechanism of B(C6F5)3-Catalyzed Direct Hydrogenation of Imines: Inherent and Thermally Induced Frustration
TA Rokob, A Hamza, A Stirling, I Pápai
Journal of the American Chemical Society 131 (5), 2029-2036, 2009
Density functional study of nitrogen oxides
A Stirling, I Pápai, J Mink, DR Salahub
The Journal of chemical physics 100 (4), 2910-2923, 1994
Reactivity models of hydrogen activation by frustrated Lewis pairs: synergistic electron transfers or polarization by electric field?
TA Rokob, I Bako, A Stirling, A Hamza, I Papai
Journal of the American Chemical Society 135 (11), 4425-4437, 2013
Catalytic hydrogenation with frustrated Lewis pairs: selectivity achieved by size‐exclusion design of Lewis acids
G Erős, K Nagy, H Mehdi, I Pápai, P Nagy, P Király, G Tárkányi, T Soós
Chemistry–A European Journal 18 (2), 574-585, 2012
Mechanism of hydrogen activation by frustrated Lewis pairs: a molecular orbital approach
A Hamza, A Stirling, T András Rokob, I Pápai
International Journal of Quantum Chemistry 109 (11), 2416-2425, 2009
Density functional methods in chemistry
DR Salahub, R Fournier, P Mlynarski, I Papai, A St-Amant, J Ushio
by JK Labanowski, JW Andzelm, Sp ri ngerVerlag, New York, 77, 1991
Hydrogen bonding in methyl-substituted pyridine− water complexes: A theoretical study
I Pápai, G Jancsó
The Journal of Physical Chemistry A 104 (10), 2132-2137, 2000
Chiral molecular tweezers: Synthesis and reactivity in asymmetric hydrogenation
M Lindqvist, K Borre, K Axenov, B Kótai, M Nieger, M Leskelä, I Papai, ...
Journal of the American Chemical Society 137 (12), 4038-4041, 2015
Influence of Al2O3 on the performance of CeO2 used as catalyst in the direct carboxylation of methanol to dimethylcarbonate and the elucidation of the reaction mechanism
M Aresta, A Dibenedetto, C Pastore, A Angelini, B Aresta, I Pápai
Journal of Catalysis 269 (1), 44-52, 2010
On the Mechanism of Bifunctional Squaramide‐Catalyzed Organocatalytic Michael Addition: A Protonated Catalyst as an Oxyanion Hole
B Kótai, G Kardos, A Hamza, V Farkas, I Pápai, T Soós
Chemistry–A European Journal 20 (19), 5631-5639, 2014
Moisture-Tolerant Frustrated Lewis Pair Catalyst for Hydrogenation of Aldehydes and Ketones
A Gyömöre, M Bakos, T Földes, I Pápai, A Domján, T Soós
ACS Catalysis 5 (9), 5366-5372, 2015
Mechanistic Details of Nickel(0)-Assisted Oxidative Coupling of CO2 with C2H4
I Pápai, G Schubert, I Mayer, G Besenyei, M Aresta
Organometallics 23 (22), 5252-5259, 2004
Mechanism of formation of organic carbonates from aliphatic alcohols and carbon dioxide under mild conditions promoted by carbodiimides. DFT calculation and experimental study
M Aresta, A Dibenedetto, E Fracchiolla, P Giannoccaro, C Pastore, I Pápai, ...
The Journal of Organic Chemistry 70 (16), 6177-6186, 2005
Density functional study of carbon monoxide chemisorption on model clusters of rhodium and palladium: a comparative analysis of the site selection
A Goursot, I Papai, DR Salahub
Journal of the American Chemical Society 114 (19), 7452-7458, 1992
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