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The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions
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Development of porous organic polymers as metal-free photocatalysts for the aromatization of N-heterocycles
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- Journal Article
- A1
- open access
A recyclable rhodium catalyst anchored onto a bipyridine covalent triazine framework for transfer hydrogenation of N-heteroarenes in water
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Simulations in the era of exascale computing
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- Journal Article
- A1
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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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Materials for a changing planet
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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
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Machine learning potentials for metal-organic frameworks using an incremental learning approach
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- Journal Article
- A1
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Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
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- Journal Article
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Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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- Journal Article
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ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings
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- Journal Article
- A1
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Pyrene‐based covalent organic frameworks for photocatalytic hydrogen peroxide production
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- Journal Article
- A1
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Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste
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- Journal Article
- A1
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Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material
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Engineering of phenylpyridine- and bipyridine-based covalent organic frameworks for photocatalytic tandem aerobic oxidation/povarov cyclization
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Dynamic evolution of catalytic active sites within zeolite catalysis
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- Journal Article
- A1
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Exploring the charge storage dynamics in donor–acceptor covalent organic frameworks based supercapacitors by employing ionic liquid electrolyte
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- Journal Article
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Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
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Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework
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- Journal Article
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Quantum free energy profiles for molecular proton transfers
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The role of phonons in switchable MOFs : a model material perspective
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Phosphorus covalent triazine framework-based nanomaterials for electrocatalytic hydrogen evolution reaction
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- Journal Article
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The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory
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- Journal Article
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Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites
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OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
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- Journal Article
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Super-oxidizing covalent triazine framework electrocatalyst for two-electron water oxidation to H2O2
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Covalent triazine frameworks as heterogeneous catalysts in metal-free aerobic oxidation and rhodium-catalyzed transfer hydrogenation
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- Conference Paper
- C3
- open access
Unexpected formation of N-(chloromethyl)acetamides during attempted Staudinger β-lactam synthesis
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- Journal Article
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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- Journal Article
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How water and ion mobility affect the NMR fingerprints of the hydrated JBW zeolite : a combined computational‐experimental investigation
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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
- A2
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Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions
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- Journal Article
- A1
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Influence of number of ligands and point group on the electronic structure of Co2 aqua-complexes
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- Journal Article
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Truly combining the advantages of polymeric and zeolite membranes for gas separations
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- Journal Article
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Covalent organic framework supported palladium catalysts
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- Conference Paper
- C3
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Improving flubendazole efficiency through time-stable electrospun amorphous solid dispersions
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- Conference Paper
- C3
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Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation
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- Conference Paper
- C3
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Rhodium anchored onto a covalent triazine framework as heterogeneous catalyst for transfer hydrogenation of N-heterocycles in water
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- Journal Article
- A1
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Stable amorphous solid dispersion of flubendazole with high loading via electrospinning
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- Journal Article
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How the layer alignment in two-dimensional nanoporous covalent organic frameworks impacts its electronic properties
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- Journal Article
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Insights into the mechanism and reactivity of zeolite-catalyzed alkylphenol dealkylation
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- Journal Article
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Linker engineering of 2D imine covalent organic frameworks for the heterogeneous palladium-catalyzed Suzuki coupling reaction
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- Journal Article
- A1
- open access
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films
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- Journal Article
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A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides
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- Journal Article
- A1
- open access
Unfolding the terahertz spectrum of soft porous crystals : rigid unit modes and their impact on phase transitions
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- Journal Article
- A2
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Mobility and reactivity of Cu+ species in Cu-CHA catalysts under NH3-SCR-NOx reaction conditions : insights from AIMD simulations
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- Journal Article
- A1
- open access
Texture formation in polycrystalline thin films of all‐inorganic lead halide perovskite
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Novel computational tools : general discussion
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- Journal Article
- A1
- open access
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
Elucidation of the pre-nucleation phase directing metal-organic framework formation
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Non-food applications of natural dyes extracted from agro-food residues : a critical review
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A comparative study on the photophysical properties of anthocyanins and pyranoanthocyanins
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- Journal Article
- A1
- open access
Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al)
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- Journal Article
- A1
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Coordination and activation of nitrous oxide by iron zeolites
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- Journal Article
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Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development
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- Journal Article
- A1
- open access
Towards modeling spatiotemporal processes in metal–organic frameworks
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Access to biorenewable and CO2-based polycarbonates from exovinylene cyclic carbonates
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- Journal Article
- A1
- open access
Hydrogen clathrates : next generation hydrogen storage materials
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- Journal Article
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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
- open access
Interfacial study of clathrates confined in reversed silica pores
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Synthesis of nitrile-functionalized polydentate N-heterocycles as building blocks for covalent triazine frameworks
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Unexpected formation of 2,2‐Dichloro‐N‐(chloromethyl)acetamides during attempted Staudinger 2,2‐Dichloro‐β‐lactam synthesis
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- Journal Article
- A1
- open access
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol
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- Journal Article
- A1
- open access
Overview of N‐rich antennae investigated in lanthanide-based temperature sensing
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- Journal Article
- A1
- open access
Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
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Porous organic polymers as metal free heterogeneous organocatalysts
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- Journal Article
- A1
- open access
High-rate nanofluidic energy absorption in porous zeolitic frameworks
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Reductive imino-pinacol coupling reaction of halogenated aromatic imines and iminium ions catalyzed by precious metal catalysts using hydrogen
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- Journal Article
- A1
- open access
Crystals springing into action : metal–organic framework CUK-1 as a pressure-driven molecular spring
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- Journal Article
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Unravelling thermal stress due to thermal expansion mismatch in metal–organic frameworks for methane storage
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- Journal Article
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Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations
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- Journal Article
- A1
- open access
Acidity effect on benzene methylation kinetics over substituted H-MeAlPO-5 catalysts
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N‐rich porous polymer with isolated Tb3+‐ions displays unique temperature dependent behavior through the absence of thermal quenching
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- Journal Article
- A1
- open access
Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation
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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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- Journal Article
- A1
- open access
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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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
Shape-selective C–H activation of aromatics to biarylic compounds using molecular palladium in zeolites
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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
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- open access
Theoretical and spectroscopic evidence of the dynamic nature of copper active sites in Cu-CHA catalysts under selective catalytic reduction (NH3–SCR–NOx) conditions
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- Journal Article
- A1
- open access
Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials
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- Journal Article
- A1
- open access
Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loadings and Si/Al ratios using first-principles molecular dynamics simulations
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- Journal Article
- A1
- open access
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
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- Journal Article
- A1
- open access
Light olefin diffusion during the MTO process on H-SAPO-34 : a complex interplay of molecular factors
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The potential of anthocyanins from blueberries as a natural dye for cotton : a combined experimental and theoretical study
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Bronsted acid catalyzed tandem defunctionalization of biorenewable ferulic acid and derivates into bio-catechol
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Elucidating the promotional effect of a covalent triazine framework in aerobic oxidation
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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
- 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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Frontiers in modeling metal-organic frameworks
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- Journal Article
- A1
- open access
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
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- Journal Article
- A1
- open access
Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66
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- Journal Article
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- open access
Optical properties of isolated and covalent organic framework-embedded ruthenium complexes
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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
- 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
Thermal unequilibrium of strained black CsPbI3 thin films
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- Journal Article
- A1
- open access
Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals
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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
Structure-mechanical stability relations of metal-organic frameworks via machine learning
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Electronic properties of heterogenized Ru(II) polypyridyl photoredox complexes on covalent triazine frameworks
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Reactivity of 3-oxo-β-lactams with respect to primary amines
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Reactivity of 3-oxo-β-lactams with respect to primary amines
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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
- A1
- open access
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
- open access
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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- Journal Article
- A1
- open access
Exploring lanthanide doping in UiO-66 : a combined experimental and computational study of the electronic structure
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- Journal Article
- A1
- open access
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
- 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
Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
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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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- Journal Article
- A1
- open access
Metal-organic and covalent organic frameworks as single-site catalysts
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- Conference Paper
- C3
- open access
Defect engineering of UiO-66 using 4-sulfobenzoic acid
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- Conference Paper
- C3
- open access
Heterogeneous Ru(III) oxidation catalysts via ‘click’ bidentate ligands on a Periodic Mesoporous Organosilica support
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High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
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- Journal Article
- A1
- open access
Design of a thermally controlled sequence of triazolinedione-based click and transclick reactions
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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
Missing linkers : an alternative pathway to UiO-66 electronic structure engineering
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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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A series of sulfonic acid functionalized mixed-linker DUT-4 analogues : synthesis, gas sorption properties and catalytic performance
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Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines
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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
Hydrogen transfer versus methylation : on the genesis of aromatics formation in the Methanol-To-Hydrocarbons reaction over H-ZSM-5
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- Journal Article
- A1
- open access
Reactivity of 3-oxo-β-lactams with respect to primary amines : an experimental and computational approach
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Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers
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- Journal Article
- A1
- open access
Facile synthesis of cooperative acid-base catalysts by clicking cysteine and cysteamine on an ethylene-bridged periodic mesoporous organosilica
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- Journal Article
- A1
- open access
Reproducibility in density functional theory calculations of solids
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- Journal Article
- A1
- open access
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
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- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
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- Journal Article
- A1
- open access
Ab initio study of the trapping of polonium on noble metals
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Halochromic properties of sulfonphthaleine dyes in a textile environment: the influence of substituents
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Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals
(2016) -
- Conference Paper
- C3
- open access
Stereoselectivity in furfural cation (4+3) cycloadditions
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- Journal Article
- A1
- open access
Suppression of the aromatic cycle in methanol-to-olefins reaction over ZSM-5 by post-synthetic modification using calcium
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- Journal Article
- A1
- open access
Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
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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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Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
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Generation of S-containing bidentate ligands on a Periodic Mesoporous Organosilica (PMO) support: heterogenization of Ru(III) as a selective oxidation catalyst in water
(2016) -
Orthogonal band gap engineering in Zr based MOFs
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Systematic study of the chemical and hydrothermal stability of selected 'stable' metal organic frameworks
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- Conference Paper
- C3
- open access
Understanding light-absorption in MOFs: combined experimental and theoretical study of UiO-66 type frameworks
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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
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Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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- Journal Article
- A1
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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
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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Heterogeneous Ru(III) oxidation catalysts via 'click' bidentate ligands on a periodic mesoporous organosilica support
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Ligand addition energies and the stoichiometry of colloidal nanocrystals
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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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- Conference Paper
- C3
- open access
Understanding light-absorption in MOFs : combined experimental and theoretical study of UiO-66 type frameworks
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- Journal Article
- A1
- open access
DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
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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
Mechanistic investigation on oxygen transfer with the manganese-salen complex
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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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The enantioselectivity of the manganese-salen complex in the epoxidation of unfunctionalized olefins and the influence of grafting
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Understanding intrinsic light absorption properties of UiO-66 frameworks : a combined theoretical and experimental study
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Understanding experiments : the power of first principle simulations of metal-organic frameworks
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- Conference Paper
- C3
- open access
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
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Accelerated living cationic ring-opening polymerization of a methyl ester functionalized 2-oxazoline monomer
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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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Engineering light-absorption in functionalized UiO-66 frameworks
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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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Understanding intrinsic light absorption properties of UiO-66 frameworks: a combined theoretical and experimental study
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Synthesis of poly(2-oxazoline)s with side chain methyl ester functionalities: detailed understanding of living copolymerization behavior of methyl ester containing monomers with 2-alkyl-2-oxazolines
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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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Beyond the Diketopiperazine Family with Alternatively Bridged Brevianamide F Analogues
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- Conference Paper
- C3
- open access
Low dimensional physics in metal organic frameworks : a DFT study of breathing MIL-47
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- Conference Paper
- C3
- open access
Engineering light-absorption in MOFs : combined experimental and theoretical study of UiO-66
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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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- Journal Article
- A1
- open access
Ab initio based thermal property predictions at a low cost : an error analysis
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- Journal Article
- A1
- open access
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
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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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- Conference Paper
- C3
- open access
Radiation induced damage in biomolecules : an ab initio molecular dynamics study on crystalline α-L-rhamnose
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- Conference Paper
- C3
- open access
DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
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Triazolinediones enable ultrafast and reversible click chemistry for the design of dynamic polymer systems
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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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Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations
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- Journal Article
- A1
- open access
Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al)
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Solution enthalpy of Po and Te in solid lead-bismuth eutectic
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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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- Conference Paper
- C3
- open access
A mechanistic investigation of the manganese-salen epoxidation
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- Conference Paper
- C3
- open access
Immobilization of a chiral salen catalyst, a grafting versus an encapsulation approach
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- Conference Paper
- C3
- open access
The influence of immobilization on the selectivity of Jacobsen-salen complexes
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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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- Journal Article
- A1
- open access
Quasi-1D physics in metal-organic frameworks : MIL-47(V) from first principles
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- Conference Paper
- C3
- open access
Quasi-1D physics in breathing metal-organic frameworks
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- Conference Paper
- C3
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New quasi-1D materials: DFT-study of breathing metal-organic frameworks
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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- Journal Article
- A1
- open access
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
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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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- Journal Article
- A1
- open access
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
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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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- Conference Paper
- C3
- open access
Unraveling the mechanism of the manganese-salen epoxidation
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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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- 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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- Conference Paper
- C3
- open access
Triazolinediones enabling click and transclick reactions
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- Conference Paper
- C3
- open access
Click/transclick reactions in combination with CRP: 'TAD's the spirit'
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- Conference Paper
- C3
- open access
Cationic ring-opening polymerization of 2-propyl-2-oxazolines: understanding structural effects on polymerization behavior based on molecular modeling
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Active site engineering of Metal-Organic-Frameworks guided by molecular modeling
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- Journal Article
- A1
- open access
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
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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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Quantification of silanol sites for the most common mesoporous ordered silicas and organosilicas : total versus accessible silanols
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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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- Conference Paper
- C3
- open access
Design of enantioselective catalysts in MOF architectures : 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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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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An extended Pareto approach to computational materials design
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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