Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands von Wodrich, Matthew D., Ye, Baihua, Gonthier, Jérôme F., Corminboeuf, Clémence, Cramer, Nicolai

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

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Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex von Brahmachari, Udita, Gonthier, Jérôme F, Sherrill, C. David, Barry, Bridgette A

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Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers von Gonthier, Jérôme F, Head-Gordon, Martin

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Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis von Gonthier, Jérôme F., Radin, Maxwell D., Buda, Corneliu, Doskocil, Eric J., Abuan, Clena M., Romero, Jhonathan

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Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors von Lee, Joonho, Feng, Xintian, Cunha, Leonardo A., Gonthier, Jérôme F., Epifanovsky, Evgeny, Head-Gordon, Martin

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Adaptive pruning-based optimization of parameterized quantum circuits von Sim, Sukin, Romero, Jonathan, Gonthier, Jerome F., Kunitsa, Alexander A.

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Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution von Brahmachari, Udita, Gonthier, Jérôme F, Sherrill, C. David, Barry, Bridgette A

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Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps von Gonthier, Jérôme F., Sherrill, C. David

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Quantification of "fuzzy" chemical concepts: a computational perspective von Gonthier, Jérôme F, Steinmann, Stephan N, Wodrich, Matthew D, Corminboeuf, Clémence

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π-Depletion as a criterion to predict π-stacking ability von Gonthier, Jérôme F, Steinmann, Stephan N, Roch, Loïc, Ruggi, Albert, Luisier, Nicolas, Severin, Kay, Corminboeuf, Clémence

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Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization von Rocca, Dario, Cortes, Cristian L., Gonthier, Jérôme F., Ollitrault, Pauline J., Parrish, Robert M., Anselmetti, Gian-Luca, Degroote, Matthias, Moll, Nikolaj, Santagati, Raffaele, Streif, Michael

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Compressed representation of dispersion interactions and long-range electronic correlations von Gonthier, Jérôme F., Head-Gordon, Martin

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Compressed intramolecular dispersion interactions von Mackie, Cameron J., Gonthier, Jérôme F., Head-Gordon, Martin

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Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding von Parrish, Robert M, Gonthier, Jérôme F, Corminbœuf, Clémence, Sherrill, C David

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Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer von Liu, Hongguang, Brémond, Éric, Prlj, Antonio, Gonthier, Jérôme F, Corminboeuf, Clémence

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Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory von Gonthier, Jérôme F., Corminboeuf, Clémence

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Neural network enhanced measurement efficiency for molecular groundstates von Iouchtchenko, Dmitri, Gonthier, Jérôme F, Perdomo-Ortiz, Alejandro, Melko, Roger G

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Four-Electron Oxygen Reduction by Tetrathiafulvalene von Olaya, Astrid J, Ge, Peiyu, Gonthier, Jérôme F, Pechy, Peter, Corminboeuf, Clémence, Girault, Hubert H

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Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction von Pastorczak, Ewa, Prlj, Antonio, Gonthier, Jérôme F, Corminboeuf, Clémence

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