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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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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
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Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
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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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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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A comparison of barostats for the mechanical characterization of metal-organic frameworks
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Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
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- Conference Paper
- C3
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A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
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Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
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Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
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Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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- Journal Article
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Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids : application to methanol
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Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
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Valence force fields for microporous materials
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- Conference Paper
- C3
- open access
Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
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Using density functional theory for estimating force field parameters
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- Conference Paper
- C1
- open access
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics
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Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics