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Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation
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- Journal Article
- A1
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Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
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- Journal Article
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How reproducible are surface areas calculated from the BET equation?
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- Journal Article
- A1
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Hydrogen clathrates : next generation hydrogen storage materials
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- Journal Article
- A1
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Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)
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- Journal Article
- A1
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Engineering a highly defective stable UiO-66 with tunable Lewis-Brønsted acidity : the role of the hemilabile linker
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Immobilization of Ir(I) complex on covalent triazine frameworks for C-H borylation reactions : a combined experimental and computational study
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- Journal Article
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Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
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- Journal Article
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
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- Journal Article
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The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
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- Journal Article
- A1
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
- A1
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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
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Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
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- Journal Article
- A1
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Thermal engineering of metal–organic frameworks for adsorption applications : a molecular simulation perspective
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Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks
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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
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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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- Journal Article
- A1
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Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure
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- Journal Article
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Ab initio evaluation of Henry coefficients using importance sampling
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- Journal Article
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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- Journal Article
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Missing linkers : an alternative pathway to UiO-66 electronic structure engineering
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- Journal Article
- A1
- open access
The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
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A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance
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- Journal Article
- A1
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
- A1
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A breathing zirconium metal-organic framework with reversible loss of crystallinity by correlated nanodomain formation
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- Journal Article
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Vibrational fingerprint of the absorption properties of UiO-type MOF materials
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- Journal Article
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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- Journal Article
- A1
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Cutting the cost of carbon capture: a case for carbon capture and utilization
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- Journal Article
- A1
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Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
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- Journal Article
- A1
- open access
QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input
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- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
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Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction
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Engineering light-absorption in functionalized UiO-66 frameworks
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A flexible photoactive titanium metal-organic framework based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] cluster
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Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
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Tailoring metal-organic frameworks for adsorption applications
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- Conference Paper
- C3
- open access
Quasi-1D physics in breathing metal-organic frameworks
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Base catalytic activity of alkaline earth MOFs: a (micro)spectroscopic study of active site formation by the controlled transformation of structural anions
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Catalytic performance of vanadium MIL-47 and linker-substituted variants in the oxidation of cyclohexene: a combined theoretical and experimental approach
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Ti-functionalized NH₂-MIL-47 : an effective and stable epoxidation catalyst
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- Journal Article
- A1
- open access
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization
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Synthesis, structural characterization, and catalytic performance of a vanadium-based metal-organic framework (COMOC-3)
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- Journal Article
- A1
- open access
Host-guest and guest-guest interactions between xylene isomers confined in the MIL-47(V) pore system
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Synthesis, characterization and sorption properties of NH₂-MIL-47
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- Journal Article
- A1
- open access
The coordinatively saturated vanadium MIL-47 as a low leaching heterogeneous catalyst in the oxidation of cyclohexene