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- Journal Article
- A1
- open access
Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
- A1
- open access
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
- A1
- 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
- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
- A1
- open access
Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
- A1
- open access
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
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- Journal Article
- A1
- open access
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
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks