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Journal of the American Chemical Society|October 25, 2016
Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on GoldStavros Karakalos, Yunfei Xu, Fairoja Cheenicode Kabeer, et al.The Journal of Chemical Physics|August 3, 2017
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracyYasmine S Al-Hamdani, Mariana Rossi, Dario Alfè, et al.Nature Materials|June 12, 2019
Quantitative imaging of electric surface potentials with single-atom sensitivityChristian Wagner, Matthew F B Green, Michael Maiworm, et al.Scientific Data|July 7, 2024
Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like moleculesLeonardo Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, et al.Science Advances|April 5, 2024
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragmentsOliver T Unke, Martin Stöhr, Stefan Ganscha, et al.The Journal of Chemical Physics|September 8, 2025
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimerFlaviano Della Pia, Benjamin X Shi, Yasmine S Al-Hamdani, et al.Chemical Science|September 30, 2017
Powder diffraction and crystal structure prediction identify four new coumarin polymorphsAlexander G Shtukenberg, Qiang Zhu, Damien J Carter, 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.Science (New York, N.Y.)|December 11, 2025
In Science JournalsJesse Smith, Jelena Stajic, L Bryan Ray, et al.Journal of Chemical Theory and Computation|June 20, 2020
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological SystemsParaskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani, et al.Pageof 21