Jerome F Gonthier
Jerome F Gonthier
Quantum Application Scientist, Zapata Computing Inc.
Verified email at
Cited by
Cited by
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
Quantification of “fuzzy” chemical concepts: a computational perspective
JF Gonthier, SN Steinmann, MD Wodrich, C Corminboeuf
Chemical Society Reviews 41 (13), 4671-4687, 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
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
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
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), 051103, 2015
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
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
Branched alkanes have contrasting stabilities
JF Gonthier, MD Wodrich, SN Steinmann, C Corminboeuf
Organic letters 12 (13), 3070-3073, 2010
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), 134106, 2016
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
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), 224107, 2015
How strained are carbomeric-cycloalkanes?
MD Wodrich, JF Gonthier, SN Steinmann, C Corminboeuf
The Journal of Physical Chemistry A 114 (24), 6705-6712, 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), 154107, 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
Chloride maintains a protonated internal water network in the photosynthetic oxygen evolving complex
U Brahmachari, JF Gonthier, CD Sherrill, BA Barry
The Journal of Physical Chemistry B 121 (45), 10327-10337, 2017
Compressed representation of dispersion interactions and long-range electronic correlations
JF Gonthier, M Head-Gordon
The Journal of chemical physics 147 (14), 144110, 2017
Quantification and analysis of intramolecular interactions
JF Gonthier, C Corminboeuf
CHIMIA International Journal for Chemistry 68 (4), 221-226, 2014
An application benchmark for fermionic quantum simulations
PL Dallaire-Demers, M Stęchły, JF Gonthier, NT Bashige, J Romero, ...
arXiv preprint arXiv:2003.01862, 2020
Understanding non-covalent interactions: correlated energy decomposition analysis and applications to halogen bonding
JF Gonthier, J Thirman, M Head-Gordon
CHIMIA International Journal for Chemistry 72 (4), 193-198, 2018
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