| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1256 | 2017 |
| Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions PK Barkoutsos, JF Gonthier, I Sokolov, N Moll, G Salis, A Fuhrer, ... Physical Review A 98 (2), 022322, 2018 | 353 | 2018 |
| Quantification of “fuzzy” chemical concepts: a computational perspective JF Gonthier, SN Steinmann, MD Wodrich, C Corminboeuf Chemical Society Reviews 41 (13), 4671-4687, 2012 | 136 | 2012 |
| Ligand‐Controlled Regiodivergent Pathways of Rhodium (III)‐Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands MD Wodrich, B Ye, JF Gonthier, C Corminboeuf, N Cramer Chemistry–A European Journal 20 (47), 15409-15418, 2014 | 120 | 2014 |
| Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis JF Gonthier, MD Radin, C Buda, EJ Doskocil, CM Abuan, J Romero Physical Review Research 4 (3), 033154, 2022 | 106 | 2022 |
| π-Depletion as a criterion to predict π-stacking ability JF Gonthier, SN Steinmann, L Roch, A Ruggi, N Luisier, K Severin, ... Chemical Communications 48 (74), 9239-9241, 2012 | 83 | 2012 |
| Adaptive pruning-based optimization of parameterized quantum circuits S Sim, J Romero, JF Gonthier, AA Kunitsa Quantum Science and Technology 6 (2), 025019, 2021 | 73 | 2021 |
| Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding RM Parrish, JF Gonthier, C Corminbœuf, CD Sherrill The Journal of chemical physics 143 (5), 2015 | 71 | 2015 |
| Four-electron oxygen reduction by tetrathiafulvalene AJ Olaya, P Ge, JF Gonthier, P Pechy, C Corminboeuf, HH Girault Journal of the American Chemical Society 133 (31), 12115-12123, 2011 | 66 | 2011 |
| Identifying challenges towards practical quantum advantage through resource estimation: the measurement roadblock in the variational quantum eigensolver JF Gonthier, MD Radin, C Buda, EJ Doskocil, CM Abuan, J Romero arXiv preprint arXiv:2012.04001 7, 2020 | 55 | 2020 |
| Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps JF Gonthier, CD Sherrill The Journal of Chemical Physics 145 (13), 2016 | 55 | 2016 |
| Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme’” MD Wodrich, JF Gonthier, C Corminboeuf, SE Wheeler The Journal of Physical Chemistry A, 0 | 43* | |
| Branched alkanes have contrasting stabilities JF Gonthier, MD Wodrich, SN Steinmann, C Corminboeuf Organic Letters 12 (13), 3070-3073, 2010 | 42 | 2010 |
| An application benchmark for fermionic quantum simulations PL Dallaire-Demers, M Stęchły, JF Gonthier, NT Bashige, J Romero, ... arXiv preprint arXiv:2003.01862, 2020 | 36 | 2020 |
| Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction E Pastorczak, A Prlj, JF Gonthier, C Corminboeuf The Journal of chemical physics 143 (22), 2015 | 31 | 2015 |
| Adjusting the Local Arrangement of π-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer H Liu, E Brémond, A Prlj, JF Gonthier, C Corminboeuf The Journal of Physical Chemistry Letters 5 (13), 2320-2324, 2014 | 30 | 2014 |
| Study of the Redox Properties of Singlet and Triplet Tris(2,2′-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in Aqueous Solution by Full Quantum and Mixed Quantum … P Diamantis, JF Gonthier, I Tavernelli, U Rothlisberger The Journal of Physical Chemistry B 118 (14), 3950-3959, 2014 | 29 | 2014 |
| Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors J Lee, X Feng, LA Cunha, JF Gonthier, E Epifanovsky, M Head-Gordon The Journal of Chemical Physics 155 (16), 2021 | 26 | 2021 |
| How strained are carbomeric-cycloalkanes? MD Wodrich, JF Gonthier, SN Steinmann, C Corminboeuf The Journal of Physical Chemistry A 114 (24), 6705-6712, 2010 | 24 | 2010 |
| Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory JF Gonthier, C Corminboeuf The Journal of Chemical Physics 140 (15), 2014 | 23 | 2014 |
