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- Journal Article
- A1
- open access
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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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
Pillared-layered metal-organic frameworks for mechanical energy storage applications
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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
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
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- Journal Article
- A1
- open access
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
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- Journal Article
- A1
- open access
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
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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
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations