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- 2018
- Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks
- 2016
- Minimal basis iterative stockholder : atoms in molecules for force-field development
- Is the error on first-principles volume predictions absolute or relative?
- Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
- 2015
- A comparison of barostats for the mechanical characterization of metal-organic frameworks
- QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
- 2014
- Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
- 2013
- A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
- 2012
- Using density functional theory for estimating force field parameters
- Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility
- Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
- Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol
- Valence force fields for microporous materials
- Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
- Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
- Ab initio parametrised force field for the flexible metal-organic framework MIL-53(Al)
- 2010
- Development of first principle based force fields to describe adsorption and diffusion in MOFs including lattice dynamics
- Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics