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The Journal of Chemical Physics|November 14, 2020
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids-A case study in diamondAnouar Benali, Kevin Gasperich, Kenneth D Jordan, et al.Proceedings of the National Academy of Sciences of the United States of America|July 7, 2019
Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interfaceJoanna K Denton, Patrick J Kelleher, Mark A Johnson, et al.The Journal of Chemical Physics|December 25, 2007
Entropy-driven population distributions in a prototypical molecule with two flexible side chains: O-(2-acetamidoethyl)-N-acetyltyramineV Alvin Shubert, Esteban E Baquero, Jasper R Clarkson, et al.Science (New York, N.Y.)|January 16, 2010
How the shape of an H-bonded network controls proton-coupled water activation in HONO formationRachael A Relph, Timothy L Guasco, Ben M Elliott, et al.The Journal of Chemical Physics|October 15, 2025
Accurate noncovalent interactions in atomistic systems via quantum Drude oscillatorsAlmaz Khabibrakhmanov, Dmitry V Fedorov, Alberto Ambrosetti, et al.The Journal of Chemical Physics|May 10, 2020
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte CarloP R C Kent, Abdulgani Annaberdiyev, Anouar Benali, et al.Pageof 16