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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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- 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 importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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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
Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks
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Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
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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
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
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Theoretical tool box for a better catalytic understanding
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- Journal Article
- A1
- open access
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
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- Journal Article
- A1
- open access
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
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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
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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- Journal Article
- A1
- open access
Ab initio study of the trapping of polonium on noble metals