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Plos One|August 3, 2019
Robotic middle ear access for cochlear implantation: First in manMarco Caversaccio, Wilhelm Wimmer, Juan Anso, et al.Chemical Science|February 12, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, et al.Chemical Science|February 6, 2025
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, et al.Scientific Data|April 24, 2026
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical spaceSebastian Ehlert, Jan Hermann, Thijs Vogels, et al.Nature|November 8, 2023
Predicting crystal form stability under real-world conditionsDzmitry Firaha, Yifei Michelle Liu, Jacco van de Streek, 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.Science (New York, N.Y.)|March 26, 2016
Reproducibility in density functional theory calculations of solidsKurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, et al.The Journal of Chemical Physics|July 17, 2020
Recent developments in the PySCF program packageQiming Sun, Xing Zhang, Samragni Banerjee, et al.The Journal of Chemical Physics|December 2, 2021
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programsDaniel G A Smith, Annabelle T Lolinco, Zachary L Glick, et al.Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials|August 4, 2016
Report on the sixth blind test of organic crystal structure prediction methodsAnthony M Reilly, Richard I Cooper, Claire S Adjiman, et al.Pageof 22