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- Journal Article
- A1
- open access
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime
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- Journal Article
- A1
- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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Development of accurate and reliable methods for in silico modeling of adsorption in nanoporous materials
(2023) -
- Journal Article
- A1
- open access
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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- Journal Article
- A1
- open access
Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework
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- Journal Article
- A1
- open access
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes