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- Journal Article
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- open access
Machine learning potentials for metal-organic frameworks using an incremental learning approach
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- Journal Article
- A1
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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- Journal Article
- A1
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Quantum free energy profiles for molecular proton transfers
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- Journal Article
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Journal Article
- A1
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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- Journal Article
- A1
- open access
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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- Journal Article
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- open access
Ab initio evaluation of Henry coefficients using importance sampling
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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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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
- A1
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
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- Journal Article
- A1
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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
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development