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On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
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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
- open access
Ab initio parameterized force field for the metal-organic framework MIL-53(Al)
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- Conference Paper
- C3
- open access
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points
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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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- 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