J
Jérôme F. Gonthier
Researcher at University of California, Berkeley
Publications - 32
Citations - 2048
Jérôme F. Gonthier is an academic researcher from University of California, Berkeley. The author has contributed to research in topics: Quantum algorithm & Intermolecular force. The author has an hindex of 15, co-authored 31 publications receiving 1562 citations. Previous affiliations of Jérôme F. Gonthier include Lawrence Berkeley National Laboratory & École Polytechnique Fédérale de Lausanne.
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Journal ArticleDOI
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Robert M. Parrish,Lori A. Burns,Daniel G. A. Smith,Andrew C. Simmonett,A. Eugene DePrince,Edward G. Hohenstein,Uğur Bozkaya,Alexander Yu. Sokolov,Roberto Di Remigio,Ryan M. 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 +25 more
TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.
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Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions
Panagiotis Kl. Barkoutsos,Panagiotis Kl. Barkoutsos,Jérôme F. Gonthier,Igor Sokolov,Igor Sokolov,Nikolaj Moll,Gian Salis,Andreas Fuhrer,Marc Ganzhorn,Daniel J. Egger,Matthias Troyer,Matthias Troyer,Antonio Mezzacapo,Stefan Filipp,Ivano Tavernelli +14 more
TL;DR: In this paper, a new family of quantum circuits based on exchange-type gates was proposed to enable accurate calculations while keeping the gate count (i.e., the circuit depth) low.
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Ligand‐Controlled Regiodivergent Pathways of Rhodium(III)‐Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands
TL;DR: Two different catalytic systems are reported that allow the selective formation of regioisomeric 3-aryl dihydroisoquinolones and previously inaccessible 4- Daryl diHydroisoquolones under full catalyst control.
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Quantification of “fuzzy” chemical concepts: a computational perspective
TL;DR: This tutorial review provides an overview of the computational schemes specifically developed to quantify four of the most commonly employed, yet debated, chemical concepts: the chemical bond, atomic charges, (hyper)conjugation, and molecular strain.
Journal ArticleDOI
π-Depletion as a criterion to predict π-stacking ability
Jérôme F. Gonthier,Stephan N. Steinmann,Loïc M. Roch,Albert Ruggi,Nicolas Luisier,Kay Severin,Clémence Corminboeuf +6 more
TL;DR: It is demonstrated that τ-depleted polyaromatic molecules present superior π-stacking ability, and this realization is quantified using a computational criterion, LOLIPOP, that detects ideal ρ-conjugated frameworks.