| Catalytic reductive transformations of carboxylic and carbonic acid derivatives using molecular hydrogen PA Dub, T Ikariya ACS Catalysis 2 (8), 1718-1741, 2012 | 379 | 2012 |
| Metal–Ligand Bifunctional Catalysis: the “Accepted” Mechanism, the Issue of Concertedness and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms PA Dub, JC Gordon ACS Catalysis, 2017 | 279 | 2017 |
| Unravelling the Mechanism of the Asymmetric Hydrogenation of Acetophenone by [RuX2(diphosphine)(1,2-diamine)] Catalysts PA Dub, NJ Henson, RL Martin, JC Gordon Journal of the American Chemical Society 136 (9), 3505-3521, 2014 | 255 | 2014 |
| The role of the metal-bound N–H functionality in Noyori-type molecular catalysts PA Dub, JC Gordon Nature Reviews Chemistry 2, 396–408, 2018 | 237 | 2018 |
| The mechanism of enantioselective ketone reduction with Noyori and Noyori–Ikariya bifunctional catalysts PA Dub, JC Gordon Dalton Transactions 45 (16), 6756-6781, 2016 | 235 | 2016 |
| Quantum chemical calculations with the inclusion of nonspecific and specific solvation: Asymmetric transfer hydrogenation with bifunctional ruthenium catalysts PA Dub, T Ikariya Journal of the American Chemical Society 135 (7), 2604-2619, 2013 | 189 | 2013 |
| Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover? PA Dub, BL Scott, JC Gordon Journal of the American Chemical Society 139 (3), 1245-1260, 2017 | 133 | 2017 |
| Practical selective hydrogenation of α-fluorinated esters with bifunctional pincer-type ruthenium (II) catalysts leading to fluorinated alcohols or fluoral hemiacetals T Otsuka, A Ishii, PA Dub, T Ikariya Journal of the American Chemical Society 135 (26), 9600-9603, 2013 | 124 | 2013 |
| Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in the Variational Quantum Eigensolver NV Tkachenko, J Sud, Y Zhang, S Tretiak, PM Anisimov, AT Arrasmith, ... PRX Quantum 2, 020337, 2021 | 82 | 2021 |
| Redox-Noninnocent Ligand-Supported Vanadium Catalysts for the Chemoselective Reduction of C═ X (X= O, N) Functionalities G Zhang, J Wu, S Zheng, MC Neary, J Mao, M Flores, RJ Trovitch, PA Dub Journal of the American Chemical Society 141 (38), 15230-15239, 2019 | 74 | 2019 |
| Dearomatization and Functionalization of Terpyridine Ligands Leading to Unprecedented Zwitterionic Meisenheimer Aluminum Complexes and Their Use in Catalytic Hydroboration G Zhang, J Wu, H Zeng, MC Neary, M Devany, S Zheng, PA Dub ACS Catalysis 9, 874-884, 2019 | 70 | 2019 |
| Experimental and computational studies of hydrogen bonding and proton transfer to [Cp* Fe (dppe) H] NV Belkova, E Collange, P Dub, LM Epstein, DA Lemenovskii, A Lledós, ... Chemistry-A European Journal 11 (3), 873-888, 2005 | 69 | 2005 |
| Variational Quantum Eigensolver with Reduced Circuit Complexity Y Zhang, L Cincio, CFA Negre, P Czarnik, PJ Coles, PM Anisimov, ... npj Quantum Information 8, 96, 2022 | 59 | 2022 |
| Platinum-Catalyzed Ethylene Hydroamination with Aniline: Synthesis, Characterization, and Studies of Intermediates PA Dub, M Rodriguez-Zubiri, JC Daran, JJ Brunet, R Poli Organometallics 28 (16), 4764-4777, 2009 | 56 | 2009 |
| Air-stable NNS (ENENES) ligands and their well-defined ruthenium and iridium complexes for molecular catalysis PA Dub, BL Scott, JC Gordon Organometallics 34 (18), 4464-4479, 2015 | 52 | 2015 |
| The Pt-Catalyzed Ethylene Hydroamination by Aniline: A Computational Investigation of the Catalytic Cycle PA Dub, R Poli Journal of the American Chemical Society 132 (39), 13799-13812, 2010 | 51 | 2010 |
| Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer A Asthana, A Kumar, A Vibin, G Harper, Y Zhang, L Cincio, S Tretiak, ... Chemical Science 14, 2405-2418, 2023 | 45 | 2023 |
| A computational study of solution equilibria of platinum-based ethylene hydroamination catalytic species including solvation and counterion effects: Proper treatment of the … PA Dub, R Poli Journal of Molecular Catalysis A: Chemical 324 (1), 89-96, 2010 | 44 | 2010 |
| Kinetics and thermodynamics of proton transfer to Cp∗Ru(dppe)H: Via dihydrogen bonding and (η2-H2)-complex to the dihydride NV Belkova, PA Dub, M Baya, J Houghton Inorganica chimica acta 360 (1), 149-162, 2007 | 43 | 2007 |
| Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits A Kumar, A Asthana, C Masteran, EF Valeev, Y Zhang, L Cincio, S Tretiak, ... Journal of Chemical Theory and Computation 18 (9), 5312–5324, 2022 | 41* | 2022 |
Rinaldo PoliInstitut National Polytechnique de ToulouseVerified email at lcc-toulouse.fr
