| 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 120 (13), 2469-2472, 2008 | 439 | 2008 |
| 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 | 285 | 2009 |
| 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 | 232 | 2013 |
| Density functional study of nitrogen oxides A Stirling, I Pápai, J Mink, DR Salahub The Journal of chemical physics 100 (4), 2910-2923, 1994 | 222 | 1994 |
| 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 | 172 | 2009 |
| Dangling Bond Defects at Interfaces: Atomic Structure of the Center A Stirling, A Pasquarello, JC Charlier, R Car Physical review letters 85 (13), 2773, 2000 | 141 | 2000 |
| Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5 A Hirotani, K Mizukami, R Miura, H Takaba, T Miya, A Fahmi, A Stirling, ... Applied surface science 120 (1-2), 81-84, 1997 | 125 | 1997 |
| Ab initio simulation of water interaction with the (100) surface of pyrite A Stirling, M Bernasconi, M Parrinello The Journal of chemical physics 118 (19), 8917-8926, 2003 | 120 | 2003 |
| H2CO3 Forms via HCO3− in Water A Stirling, I Papai The Journal of Physical Chemistry B 114 (50), 16854-16859, 2010 | 109 | 2010 |
| Azulene‐to‐Naphthalene Rearrangement: The Car–Parrinello Metadynamics Method Explores Various Reaction Mechanisms A Stirling, M Iannuzzi, A Laio, M Parrinello ChemPhysChem 5 (10), 1558-1568, 2004 | 102 | 2004 |
| Mild Palladium‐Catalyzed Oxidative Direct ortho‐CH Acylation of Anilides under Aqueous Conditions F Szabo, J Daru, D Simko, TZ Nagy, A Stirling, Z Novak Advanced Synthesis & Catalysis 355 (4), 685-691, 2013 | 86 | 2013 |
| Mechanism of the Pechmann reaction: a theoretical study J Daru, A Stirling The Journal of organic chemistry 76 (21), 8749-8755, 2011 | 82 | 2011 |
| Ab initio molecular dynamics study of the keto–enol tautomerism of acetone in solution CS Cucinotta, A Ruini, A Catellani, A Stirling ChemPhysChem 7 (6), 1229-1234, 2006 | 80 | 2006 |
| Efficient direct 2, 2, 2-trifluoroethylation of indoles via C–H functionalization GL Tolnai, A Székely, Z Makó, T Gáti, J Daru, T Bihari, A Stirling, Z Novák Chemical communications 51 (21), 4488-4491, 2015 | 77 | 2015 |
| Association of frustrated phosphine–borane pairs in toluene: molecular dynamics simulations I Bakó, A Stirling, S Bálint, I Pápai Dalton Transactions 41 (30), 9023-9025, 2012 | 70 | 2012 |
| Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process A Stirling, NN Nair, A Lledós, G Ujaque Chemical Society Reviews 43 (14), 4940-4952, 2014 | 67 | 2014 |
| Concerted attack of frustrated Lewis acid–base pairs on olefinic double bonds: a theoretical study A Stirling, A Hamza, TA Rokob, I Pápai Chemical communications, 3148-3150, 2008 | 65 | 2008 |
| Ab initio simulation of adsorption on the (100) surface of pyrite A Stirling, M Bernasconi, M Parrinello The Journal of chemical physics 119 (9), 4934-4939, 2003 | 64 | 2003 |
| Oxygen-Transfer Reactions between 3d Transition Metals and N2O and NO2 A Stirling Journal of the American Chemical Society 124 (15), 4058-4067, 2002 | 64 | 2002 |
| Atomic control of layer-by-layer epitaxial growth on Molecular-dynamics simulations M Kubo, Y Oumi, R Miura, A Stirling, A Miyamoto, M Kawasaki, ... Physical Review B 56 (20), 13535, 1997 | 64 | 1997 |
Imre PapaiResearch Centre for Natural Sciences BudapestVerified email at ttk.mta.hu
