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Jerome Gonthier
Research Scientist, Zapata Computing
Educational Background

     Ph.D. Chemistry, Ecole Polytechnique Federale de Lausanne, Switzerland, 2014


     Swiss NSF Postdoctoral Fellowship

Research Interests
  • Open-shell symmetry-adapted perturbation theory
  • Intramolecular symmetry-adapted perturbation theory
Representative Publications

``Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution,'' U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 123, 4487-4496 (2019) (doi: 10.1021/acs.jpcb.9b01523)

``Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex,'' U. Brahmachari, J. F. Gonthier, C. D. Sherrill, and B. A. Barry, J. Phys. Chem. B 121, 10327-10337 (2017) (doi: 10.1021/acs.jpcb.7b08358)

``Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability,'' R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185-3197 (2017) (doi: 10.1021/acs.jctc.7b00174)

``Density-Fitted Open-Shell Symmetry-Adapted Perturbation Theory and Application to π-Stacking in Benzene Dimer Cation and Ionized DNA Base Pair Steps,'' J. F. Gonthier and C. D. Sherrill, J. Chem. Phys. 145, 134106 (2016) (doi: 10.1063/1.4963385)

``Communication: Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding,'' R. M. Parrish, J. F. Gonthier, C. Corminboeuf, and C. D. Sherrill, J. Chem. Phys. 143, 051103 (2015) (doi: 10.1063/1.4927575)

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