„Interatomic potentials“
Suchergebnisse
1.000+ Treffer
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Front Cover: Protonation of γ‐Butyrolactone and γ‐Butyrolactam (ChemistryOpen 1/2021)
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A model of the variation of the interatomic potentials with Ni content in F. C. C. Ni‐Fe alloys
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Interatomic Potentials from Experimental Phonon Spectra †
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Computational Identification and Experimental Demonstration of High‐Performance Methane Sorbents
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Computational Identification and Experimental Demonstration of High‐Performance Methane Sorbents
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Atomistic Modelling of Structure Formation and Phase Transitions in Si-Ox Compounds using Machine-Learning Interatomic Potentials
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Machine learned interatomic potentials for ternary carbides trained on the AFLOW database
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Universal machine learning interatomic potentials are ready for phonons
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Cross-functional transferability in foundation machine learning interatomic potentials
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Interpretable ensemble learning for materials property prediction with classical interatomic potentials
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Accurate machine learning interatomic potentials for polyacene molecular crystals: application to single molecule host-guest systems
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Fundamental Understanding of Ga-based Compounds by Molecular Simulation
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Atomistic modelling of crystalline and amorphous Cu-Zr and Si-O-C using machine learning interatomic potentials
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Universal machine learning interatomic potentials are ready for phonons
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Atomate2: Modular workflows for materials science
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An automated framework for exploring and learning potential-energy surfaces
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Chemical ordering and magnetism in face-centered cubic CrCoNi alloy
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TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMD
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Fast and Fourier features for transfer learning of interatomic potentials
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Difference in Manifestation of Light-Induced Drift Effect of Cesium Atoms for Two Known Interatomic Potentials