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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
Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study
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- Journal Article
- A1
- open access
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
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- Journal Article
- A1
- open access
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
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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
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
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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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- Conference Paper
- C3
- open access
Non-covalent force field expressed in terms of spherical density functions