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Materials for a changing planet
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- Journal Article
- A1
- open access
Machine learning potentials for metal-organic frameworks using an incremental learning approach
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- Journal Article
- A1
- open access
Quantum free energy profiles for molecular proton transfers
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- Journal Article
- A1
- open access
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
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A recyclable rhodium catalyst anchored onto a bipyridine covalent triazine framework for transfer hydrogenation of N-heteroarenes in water
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- 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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Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation
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- Journal Article
- A1
- open access
Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
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- Journal Article
- A1
- open access
Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
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DFT-quality adsorption simulations in metal–organic frameworks enabled by machine learning potentials