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- Journal Article
- A1
- open access
Design of a tunable, high-performance mixed matrix membrane platform for gas separations
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- Journal Article
- A1
- open access
Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications
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- Journal Article
- A1
- open access
Computational modeling of reticular materials : the past, the present, and the future
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- Conference Paper
- C3
- open access
Going beyond a pure force field approach to predict adsorption properties in MOFs in the low pressure regime with quantum accuracy
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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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- Journal Article
- A1
- open access
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime
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DFT-quality adsorption simulations in MOFs enabled by machine learning potentials
(2023) -
Nuclear quantum effects in proton transfer reactions
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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)