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Jerome F Gonthier
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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
11872017
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
3182018
Quantification of “fuzzy” chemical concepts: a computational perspective
JF Gonthier, SN Steinmann, MD Wodrich, C Corminboeuf
Chemical Society Reviews 41 (13), 4671-4687, 2012
1302012
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
1192014
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
852022
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
772012
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
692015
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
672011
Adaptive pruning-based optimization of parameterized quantum circuits
S Sim, J Romero, JF Gonthier, AA Kunitsa
Quantum Science and Technology 6 (2), 025019, 2021
642021
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
512020
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
492016
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
422010
An application benchmark for fermionic quantum simulations
PL Dallaire-Demers, M Stęchły, JF Gonthier, NT Bashige, J Romero, ...
arXiv preprint arXiv:2003.01862, 2020
332020
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
302014
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
292015
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
282014
How strained are carbomeric-cycloalkanes?
MD Wodrich, JF Gonthier, SN Steinmann, C Corminboeuf
The Journal of Physical Chemistry A 114 (24), 6705-6712, 2010
242010
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
222021
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
202014
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