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- Journal Article
- A1
- open access
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
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- Journal Article
- A1
- open access
The role of phonons in switchable MOFs : a model material perspective
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Super-oxidizing covalent triazine framework electrocatalyst for two-electron water oxidation to H2O2
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Phosphorus covalent triazine framework-based nanomaterials for electrocatalytic hydrogen evolution reaction
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- Journal Article
- A1
- open access
The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory
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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 porous organic polymers as metal-free photocatalysts for the aromatization of N-heterocycles
(2023) CHEMCATCHEM. -
- Conference Paper
- open access
Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
(2023) EUROMOF 2023. -
- Journal Article
- A1
- open access
Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites
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- Journal Article
- A1
- open access
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking