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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.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.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.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.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.Pageof 20