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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
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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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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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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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Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy
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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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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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Pyrene‐based covalent organic frameworks for photocatalytic hydrogen peroxide production
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Analysing the potential of the selective dissolution of elastane from mixed fiber textile waste
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- Journal Article
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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
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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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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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Quantum free energy profiles for molecular proton transfers
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Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
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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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The electrophilic aromatic bromination of benzenes : mechanistic and regioselective insights from density functional theory
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
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- Conference Paper
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low-pressure regime
(2023) EUROMOF 2023. -
- 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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- Journal Article
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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
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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
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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
- open access
Molecular simulation of alkane and alkene diffusion in nanoporous membranes to allow for an energy-efficient separation
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- Conference Paper
- C3
- open access
Rhodium anchored onto a covalent triazine framework as heterogeneous catalyst for transfer hydrogenation of N-heterocycles in water
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- Journal Article
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- open access
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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A comparative theoretical study on the solvent dependency of anthocyanin extraction profiles
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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
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- open access
An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films
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- Conference Paper
- C3
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Force field based GCMC simulation for characterisation of adsorption and separation in MOFs
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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
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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
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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
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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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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
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Identification of vanadium dopant sites in the metal-organic framework DUT-5(Al)
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- Journal Article
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Coordination and activation of nitrous oxide by iron zeolites
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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
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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
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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
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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
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- open access
Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol
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- Journal Article
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Overview of N‐rich antennae investigated in lanthanide-based temperature sensing
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- Journal Article
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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
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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
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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
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Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation
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- Journal Article
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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
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Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines
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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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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
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Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials
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- Journal Article
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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
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Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
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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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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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Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
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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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Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
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- Journal Article
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Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66
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- Conference Paper
- C3
- open access
Exploring the potential of anthocyanins as a natural dye for non-food applications
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- Journal Article
- A1
- open access
Optical properties of isolated and covalent organic framework-embedded ruthenium complexes