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Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates
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- Journal Article
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Experimental and theoretical evidence for the promotional effect of acid sites on the diffusion of alkenes through small‐pore zeolites
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- Journal Article
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Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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- Journal Article
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Structural and photophysical properties of various polypyridyl ligands : a combined experimental and computational study
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- Journal Article
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Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
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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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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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- Journal Article
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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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Pillared-layered metal-organic frameworks for mechanical energy storage applications
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A supramolecular view on the cooperative role of Brønsted and Lewis acid sites in zeolites for methanol conversion
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- Journal Article
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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
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On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework
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- Journal Article
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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
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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
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How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
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- Journal Article
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Ab initio evaluation of Henry coefficients using importance sampling
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- Conference Paper
- C3
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Non-covalent force field expressed in terms of spherical density functions
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- Journal Article
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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- Journal Article
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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
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The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
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- Journal Article
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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
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Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
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- Journal Article
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The remarkable amphoteric nature of defective UiO-66 in catalytic reactions
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- Journal Article
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Methane adsorption in Zr-based MOFs : comparison and critical evaluation of force fields
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- Journal Article
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Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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- Journal Article
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Ab initio study of the trapping of polonium on noble metals
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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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Effect of Lewis acids on the stereoregularity of N,N-dimethyl acrylamide: a computational approach
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- Journal Article
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Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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- Journal Article
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On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
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- Journal Article
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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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Au@UiO-66 : a base free oxidation catalyst
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- Journal Article
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Possibility of [1,5] sigmatropic shifts in bicyclo[4.2.0]octa-2,4-dienes
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Elucidating the structural isomerism of fluorescent strigolactone analogue CISA-1
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- Journal Article
- A1
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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
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
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- Journal Article
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Determination of the nature of the Cu coordination complexes formed in the presence of NO and NH3 within SSZ-13
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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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- Journal Article
- A1
- open access
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
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- Journal Article
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Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature
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Au@UiO-66 : a base free oxidation catalyst
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Active site engineering in UiO-66 type metal-organic frameworks by intentional creation of defects : a theoretical rationalization
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PPV polymerization through the Gilch route: diradical character of monomers
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- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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- Journal Article
- A1
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Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites