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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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Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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- Journal Article
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
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- Conference Paper
- C3
- open access
Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
- A1
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Is the error on first-principles volume predictions absolute or relative?
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- Journal Article
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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- Journal Article
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Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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- Journal Article
- A1
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A comparison of barostats for the mechanical characterization of metal-organic frameworks