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- Journal Article
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- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Journal Article
- A1
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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Modeling electronic response properties with an explicit-electron machine learning potential
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Multiscale partial charge estimation on graphene for neutral, doped and charged flakes
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- Journal Article
- A1
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Ab initio evaluation of Henry coefficients using importance sampling