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- Journal Article
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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
- A1
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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
- 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
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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
- A1
- open access
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
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- Journal Article
- A1
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
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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
- A1
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Pillared-layered metal-organic frameworks for mechanical energy storage applications
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- Journal Article
- A1
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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
- 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
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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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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
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How chain length and branching influence the alkene cracking reactivity on H-ZSM-5
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- Journal Article
- A1
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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
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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- Journal Article
- A1
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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- Journal Article
- A1
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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
- 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
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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
- 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
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- Journal Article
- A1
- open access
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
- A1
- open access
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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- Journal Article
- A1
- open access
On the stability and nature of adsorbed pentene in Bronsted acid zeolite H-ZSM-5 at 323 K
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- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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- Journal Article
- A1
- open access
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
- A1
- open access
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
- 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
Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks
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- Journal Article
- A1
- open access
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
- A1
- open access
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
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
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- Journal Article
- A1
- open access
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
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- Journal Article
- A1
- open access
Advances in theory and their application within the field of zeolite chemistry
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- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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- Conference Paper
- C3
- open access
Modeling aldol condensations in UiO-66 type materials
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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis
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- Journal Article
- A1
- open access
Metal-dioxidoterephthalate MOFs of the MOF-74 type: microporous basic catalysts with well-defined active sites
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Nucleophile-dependent regio- and stereoselective ring opening of 1-azoniabicyclo[3.1.0]hexane tosylate
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Au@UiO-66 : a base free oxidation catalyst
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and study of their reactivity
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Flexibility versus rigidity: what determines the stability of zeolite frameworks? A case study
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
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- Conference Paper
- C3
- open access
New quasi-1D materials: DFT-study of 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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Reactivity of aziridinium salts in different solvents unraveled by a combined theoretical and experimental approach
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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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Critical analysis of the accuracy of models predicting or extracting liquid structure information
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Vanadium metal-organic frameworks : structures and applications
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Determining the storage, availability and reactivity of NH3 within Cu-Chabazite-based Ammonia Selective Catalytic Reduction systems
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- Journal Article
- A1
- open access
Solved?: the reductive radiation chemistry of alanine
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- Conference Paper
- C3
- open access
Charge transfer in polarizable force fields: importance of the electronic kinetic energy
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- Conference Paper
- C3
- open access
Extended Hirshfeld: atomic charges that combine accurate electrostatics with transferability
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Active site engineering of Metal-Organic-Frameworks guided by molecular modeling
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Mechanistic studies on chabazite-type methanol-to-olefin catalysts: insights from time-resolved UV/Vis microspectroscopy combined with theoretical simulations
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New V-IV-based metal-organic framework having framework flexibility and high CO₂ adsorption capacity
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Room temperature radiation products in trehalose single crystals : EMR and DFT analysis
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Diphosphonylation of aromatic diazaheterocycles and theoretical rationalization of product yields
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- Journal Article
- A1
- open access
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid
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Bipyridine-based nanosized metal-organic framework with tunable luminescence by a postmodification with Eu(III): an experimental and theoretical study
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Synthesis of 2-hydroxy-1,4-oxazin-3-ones through ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams and a study of their reactivity
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Accurate prediction of ¹H chemical shifts in interstrand cross-linked DNA
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Synthesis modulation as a tool to increase the catalytic activity of metal-organic frameworks: the unique case of UiO-66(Zr)
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- Conference Paper
- C3
- open access
Theoretical thermochemistry of Po interacting with LBE and filter materials
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- Conference Paper
- C3
- open access
Low-barrier route for the MTO reaction in H-SAPO-34: insight from extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
DFT insight into the polymerization mechanism of conjugated electroluminescent polymer PPV
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- Conference Paper
- C3
- open access
Computational rationalization of the ring transformation of 3-hydroxy-4-(1,2-dihydroxyethyl)-β-lactams
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- Conference Paper
- C3
- open access
Unraveling the reaction mechanism of methanol conversion : the synergy between extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
Modelling the effect of linker substituents on reactions in MOFs
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- Conference Paper
- C3
- open access
The mechanism of methanol conversion: insight from extended cluster models and molecular dynamics
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- Conference Paper
- C3
- open access
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials
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New functionalized metal-organic frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3) : synthesis, characterization, and CO2 adsorption properties
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Enthalpy and entropy barriers explain the effects of topology on the kinetics of zeolite-catalyzed reactions
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Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
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Dominant stable radicals in irradiated sucrose: g tensors and contribution to the powder electron paramagnetic resonance spectrum
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Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment
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On the thermodynamics of framework breathing: a free energy model for gas adsorption in MIL-53
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Functionalized metal-organic frameworks: MIL-47(V)+X: a computational investigation of its properties
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- Journal Article
- A1
- open access
Complete low-barrier side-chain route for olefin formation during methanol conversion in H-SAPO-34
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- Journal Article
- A1
- open access
Insight in the activity and diastereoselectivity of various Lewis acid catalysts for the citronellal cyclization