Publications & CV

CV

For privacy, my full contact information is deleted from the online version of my CV. Feel free to contact me at j [dot] gonthier01 at [Google email service] for any information. 

My current CV can be found here. An academic version featuring a full list of publications, oral and poster presentations is here.

Publication list

1. Pauline J. Ollitrault, Cristian L. Cortes, Jerome F. Gonthier, Robert M. Parrish, Dario Rocca, Gian-Luca Anselmetti, , Matthias DeGroote, Nikolaj Moll, Raffaele Santagati, Michael Streif, "Enhancing initial state overlap through orbital optimization for faster molecular electronic ground-state energy estimation", arXiv preprint, 2024, arxiv:2404.08565

2. Cristian L. Cortes, Dario Rocca, Jerome F. Gonthier, Pauline J. Ollitrault, Robert M. Parrish, Gian-Luca R. Anselmetti, , Matthias DeGroote, Nikolaj Moll, Raffaele Santagati, Michael Streif, "Symmetry-aware spectral bounds for the electronic structure Hamiltonian", arXiv preprint, 2024, arxiv:2403.04737

3. Dario Rocca, Cristian L. Cortes, Jerome F. Gonthier, Pauline J. Ollitrault, Robert M. Parrish, Gian-Luca Anselmetti, , Matthias DeGroote, Nikolaj Moll, Raffaele Santagati, Michael Streif, "Reducing the runtime of fault-tolerant quantum simulations in chemistry through symmetry-compressed double factorization", J. Chem. Theory Comput., 2024, Accepted, 10.1021/acs.jctc.4c00352  (see arxiv:2403.03502)

4. Dmitri Iouchtchenko, Jerome F. Gonthier, Alejandro Perdomo-Ortiz, Roger G. Melko, "Neural network enhanced measurement efficiency for molecular groundstates", Machine Learning: Science and Technology, 2023, 4, 015016, 10.1088/2632-2153/acb4df

5. Peter D. Johnson, Alexander A. Kunitsa, Jerome F. Gonthier, Maxwell D. Radin, Corneliu Buda, Eric J. Doskocil, Clena M. Abuan, Jhonathan Romero, "Reducing the cost of energy estimation in the variational quantum eigensolver algorithm with robust amplitude estimation", arXiv preprint, 2022, arxiv:2203.07275 

6. Pierre-Luc Dallaire-Demers, Yudong Cao, Amara Katabarwa, Jerome Florian Gonthier, Peter D. Johnson, "Computer systems and methods for computing the ground state of a Fermi-Hubbard Hamiltonian", patent number 11106993, 2021

7. Joonho Lee, Xintian Feng, Leonardo dos Anjos Cunha, Jerome Gonthier, Evgeny Epifanovsky, and Martin Head-Gordon, "Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors", J. Chem. Phys., 2021, 155, 164102, 10.1063/5.0069177 

8. Sukin Sim, Jhonathan Romero, Jerome F. Gonthier, Alexander A. Kunitsa, "Adaptive pruning-based optimization of parametrized quantum circuits", Quantum Science and Technology, 2021, 6, 025019, 10.1088/2058-9565/abe107 

9. Jerome F. Gonthier, Maxwell D. Radin, Corneliu Buda, Eric J. Doskocil, Clena M. Abuan, Jhonathan Romero, "Measurements as a roadbloack to near-term practical quantum advantage in chemistry: Resource analysis", Phys. Rev. Research, 2022, 4, 033154, 10.1103/PhysRevResearch.4.033154 

10. Pierre-Luc Dallaire-Demers, Michal Stechly, Jerome F. Gonthier, Ntwali Toussaint Bashige, Jhonathan Romero, Yudong Cao, "An application benchmark for fermionic quantum simulations", arXiv preprint, 2020, arXiv:2003.01862 

11. Cameron J. Mackie, Jérôme F. Gonthier, Martin Head-Gordon, "Compressed intramolecular dispersion interactions", J. Chem. Phys., 2020, 152, 024112, 10.1063/1.5126716

12. Jérôme F. Gonthier, Martin Head-Gordon, "Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers", J. Chem. Theory Comput., 2019, 15, 4351, 10.1021/acs.jctc.9b00050

13. Udita Brahmachari, Jérôme F. Gonthier, C. David Sherrill and Bridgette A. Barry, "Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution", J. Phys. Chem. B, 2019, 123, 4487, 10.1021/acs.jpcb.9b01523

14. Panagiotis K. Barkoutsos, Jérôme F. Gonthier, Igor Sokolov, Nikolaj Moll, Gian Salis, Andreas Fuhrer, Marc Ganzhorn, Daniel J. Egger, Matthias Troyer, Antonio Mezzacapo, Stefan Filipp, Ivano Tavernelli, "Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions", Phys. Rev. A, 2018, 98, 022322 10.1103/PhysRevA.98.022322

15. Jérôme F. Gonthier, Jonathan Thirman, Martin Head-Gordon, "Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding" , Chimia, 2018, 72, 193 10.2533/chimia.2018.193

16. Udita Brahmachari, Jérôme F. Gonthier, C. David Sherrill, Bridgette A. Barry, "Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex", J. Phys. Chem. B, 2017, 121, 10327 10.1021/acs.jpcb.7b08358

17. Jérôme F. Gonthier, Martin Head-Gordon, "Compressed Representation of Dispersion Interactions and Long-Range Electronic Correlations", J. Chem. Phys., 2017, 147, 144110 10.1063/1.4997186 (Accepted manuscript)

18. Robert M. Parrish, Lori A. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. Eugene DePrince, Edward G. Hohenstein, Ugur Bozkaya, Alexander Yu. Sokolov, Roberto Di Remigio, Ryan Matthew Richard, Jérôme F Gonthier, Andrew M. James, Harley R. McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P. Pritchard, Prakash Verma, Henry F. Schaefer, Konrad Patkowski, Rollin A. King, Edward F. Valeev, Francesco A Evangelista, Justin M. Turney, T. Daniel Crawford, C. David Sherrill, "Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability", J. Chem. Theory Comput., 2017, 13, 3185 10.1021/acs.jctc.7b00174

19. Jérôme F. Gonthier, C. David Sherrill, "Density-fitted open-shell symmetry-adapted perturbation theory and application to pi-stacking in benzene dimer cation and ionized DNA base pair steps", J. Chem. Phys., 2016, 145, 134106 10.1063/1.4963385

20. Ewa Pastorczak, Antonio Prlj, Jérôme F. Gonthier, Clémence Corminboeuf, "Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction", J. Chem. Phys., 2015, 143, 224107 10.1063/1.4936830

21. Robert M. Parrish, Jérôme F. Gonthier, Clémence Corminboeuf, C. David Sherrill, "Communication: Practical symmetry adapted perturbation theory via Hartree-Fock embedding", J. Chem. Phys., 2015, 143, 051103 10.1063/1.4927575

22. Hongguang Liu, Eric Bremond, Antonio Prlj, Jérôme F. Gonthier, Clémence Corminboeuf, "Adjusting the Local Arrangement of pi-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer", J. Phys. Chem. Lett., 2014, 5, 2320 10.1063/1.4927575

23. Matthew D. Wodrich, Baihua Ye, Jérôme F. Gonthier, Clémence Corminboeuf, Nicolai Cramer, "Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands", Chem. Eur. J., 2014, 20, 1 10.1002/chem.201404515

24. Jérôme F. Gonthier, Clémence Corminboeuf, "Exploration of Zeroth-Order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory", J. Chem. Phys., 2014, 140, 154107 10.1063/1.4871116

25. Jérôme F. Gonthier, Clémence Corminboeuf, "Quantification and Analysis of Intramolecular Interactions", Chimia, 2014, 4, 221 

26. Polydefkis Diamantis, Jérôme F. Gonthier, Ivano Tavernelli, Ursula Röthlisberger, "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/Classical Molecular Dynamics Simulations", J. Phys. Chem. B, 2014, 118, 3950 10.1021/jp412395x

27. Matthew D. Wodrich, Jérôme F. Gonthier, Clémence Corminboeuf, Steven E. Wheeler, "Reply to Comment on Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme", J. Phys. Chem. A, 2012, 116, 8794 10.1021/jp3061653

28. Jérôme F. Gonthier, Stephan N. Steinmann, Loïc Roch, Albert Ruggi, Nicolas Luisier, Kay Severin, Clémence Corminboeuf, "pi-Depletion as a criterion to predict pi-stacking ability", Chem. Commun., 2012, 48, 9239 10.1039/C2CC33886F

29. Jérôme F. Gonthier, Stephan N. Steinmann, Matthew D. Wodrich, Clémence Corminboeuf, "Quantification of "fuzzy" chemical concepts: A computational perspective", Chem. Soc. Rev., 2012, 41, 4671 10.1039/C2CS35037H

30. Astrid J. Olaya, Peiyu Ge, Jérôme F. Gonthier, Peter Pechy, Clémence Corminboeuf, Hubert H. Girault, "Four-Electron Oxygen Reduction by Tetrathiafulvalene", J. Am. Chem. Soc., 2011, 133, 12115 10.1021/ja203251u

31. Matthew D. Wodrich, Jérôme F. Gonthier, Stephan N. Steinmann, Clémence Corminboeuf, "How Strained are Carbomeric-Cycloalkanes?", J. Phys. Chem. A, 2010, 114, 6705 10.1021/jp1029322

32. Jérôme F. Gonthier, Matthew D. Wodrich, Stephan N. Steinmann, Clémence Corminboeuf, "Branched Alkanes Have Contrasting Stabilities", Org. Lett., 2010, 12, 3070 10.1021/ol1010642