Namur Institute of Structured Matter

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Title DOI
https://doi.org/10.1039/d0cp02992k Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines
https://doi.org/10.1017/s1431927619015332 Proliferation of Faulty Materials Data Analysis in the Literature
https://doi.org/10.1002/adfm.202108146 Tuning Electronic and Morphological Properties for High‐Performance Wavelength‐Selective Organic Near‐Infrared Cavity Photodetectors
https://doi.org/10.1016/j.cattod.2022.05.022 VOCs catalytic removal over hierarchical porous zeolite NaY supporting Pt or Pd nanoparticles
https://doi.org/10.1016/j.electacta.2019.134890 Achieving on chip micro-supercapacitors based on CrN deposited by bipolar magnetron sputtering at glancing angle
https://doi.org/10.1039/c8cp05843a Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory
https://doi.org/10.1039/d0dt03962d Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities
https://doi.org/10.1039/d0cp02409k Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence
https://doi.org/10.1039/c8cp02991a Nonlinear optical responses of self-assembled monolayers functionalized with indolino–oxazolidine photoswitches
https://doi.org/10.20517/cs.2022.10 Boosting VOCs elimination by coupling different techniques
https://doi.org/10.1039/d2tc01526a Balancing fluorescence and singlet oxygen formation in push–pull type near-infrared BODIPY photosensitizers
https://doi.org/10.1039/d1nj01491a Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity
https://doi.org/10.1016/j.solmat.2019.03.044 All-polymer solar cells based on photostable bis(perylene diimide) acceptor polymers
https://doi.org/10.1016/j.dyepig.2020.108577 The effect of halogenation on PBDTT-TQxT based non-fullerene polymer solar cells – Chlorination vs fluorination
https://doi.org/10.1016/j.dyepig.2020.109022 Benzo[1,2-b:4,5-b']dithiophene as a weak donor component for push-pull materials displaying thermally activated delayed fluorescence or room temperature phosphorescence
https://doi.org/10.1039/d0fd00034e Scattering of ultraviolet light by avian eggshells
https://doi.org/10.1039/d0ce01400a Taking advantage of solvate formation to modulate drug–drug ratio in clofaziminium diclofenac salts
https://doi.org/10.1016/j.scriptamat.2022.114795 Thermochromic SmNiO3-δ thin films deposited by magnetron sputtering and crystallized by soft-annealing in air
https://doi.org/10.1039/d1dt00816a Sterically hindered ortho-substituted phosphatriptycenes as configurationally stable P-chirogenic triarylphosphines
https://doi.org/10.1149/1945-7111/ac7353 Enhancing Cycling Stability and Specific Capacitance of Vanadium Nitride Electrodes by Tuning Electrolyte Composition
https://doi.org/10.1063/5.0174979 First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study
https://doi.org/10.1021/acs.jpcb.2c08093 Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe
https://doi.org/10.1039/d4tc01214c Isomeric modulation of thermally activated delayed fluorescence in dibenzo[a,c]phenazine-based (deep) red emitters
https://doi.org/10.1063/1.5080007 Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations
https://doi.org/10.1002/slct.202304508 Investigating the Influence of the Lipid Structure on the Global Membrane Organization: Effect of the Fatty Acids
https://doi.org/10.1021/acs.inorgchem.5c00915 Donor and Geometry Optimization: Fresh Perspectives for the Design of Polyoxometalate Charge Transfer Chromophores
https://doi.org/10.1016/j.orgel.2025.107309 Design, synthesis, and photovoltaic performance of regioisomeric D18 – Impact of cross-conjugation on electronic structure and solar cell efficiency
https://doi.org/10.1016/j.matchemphys.2025.131427 Enhancing hemocompatibility of titanium alloys through plasma immersion ion implantation
https://doi.org/10.1016/j.progsurf.2025.100797 PVD coatings on open-cell 3D foams for electrochemical applications: A review
https://doi.org/10.1039/d0tc03285a White-light electroluminescence from a layer incorporating a single fully-organic spiro compound with phosphine oxide substituents
https://doi.org/10.1002/chem.202002549 Near‐Infrared BODIPY‐Acridine Dyads Acting as Heavy‐Atom‐Free Dual‐Functioning Photosensitizers
https://doi.org/10.1039/c8ra08541b Surface modification and direct plasma amination of L605 CoCr alloys: on the optimization of the oxide layer for application in cardiovascular implants
https://doi.org/10.1039/c9cp05201a Comprehensive modelling study of singlet exciton diffusion in donor–acceptor dyads: when small changes in chemical structure matter
https://doi.org/10.1021/acs.jpcb.1c00939 Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates
https://doi.org/10.1039/c9cp02071c Magnetically-induced current density investigation in carbohelicenes and azahelicenes
https://doi.org/10.1039/d1ra01506k How do the doping concentrations of N and B in graphene modify the water adsorption?
https://doi.org/10.1039/d0cc05788f Combining API in a dual-drug ternary cocrystal approach
https://doi.org/10.1002/cphc.202100269 Heavy‐Atom‐Free Bay‐Substituted Perylene Diimide Donor‐Acceptor Photosensitizers
https://doi.org/10.1039/d1tc04885f Bridge control of photophysical properties in benzothiazole-phenoxazine emitters – from thermally activated delayed fluorescence to room temperature phosphorescence
https://doi.org/10.1016/j.dyepig.2021.109301 Difluorodithieno[3,2-a:2′,3′-c]phenazine as a strong acceptor for materials displaying thermally activated delayed fluorescence or room temperature phosphorescence
Natural Photonics and Bioinspiration
https://doi.org/10.1021/acs.inorgchem.1c02568 Functionalization of Mono- and Bimetallic MIL-100(Al,Fe) MOFs by Ethylenediamine: Postfunctionalization, Brønsted Acido-Basicity, and Unusual CO 2 Sorption Behavior
https://doi.org/10.1039/d3cp03695b Intramolecular locking and coumarin insertion: a stepwise approach for TADF design
https://doi.org/10.4172/2574-0431.100019 Multi-wall Carbon Nanotubes Decorated with Barium Oxide Nanoparticles
https://doi.org/10.1016/j.talanta.2022.123539 Probing the reaction mechanism between a laser welded polyamide thin film and titanium with XPS and ToF-SIMS
https://doi.org/10.4416/jcst2017-00052 Improving optical transmission of spark-plasma-sintered yag ceramics:Effect of powder conditioning and post-treatments
https://doi.org/10.1021/acs.jpca.9b08474 Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study
https://doi.org/10.1039/d1tc04913e Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter
https://doi.org/10.1021/acs.jcim.3c01568 Multimillion Atom Simulations of Di-8-ANEPPS Chromophores Embedded in a Model Plasma Membrane: Toward the Investigation of Realistic Dyed Cell Membranes
https://doi.org/10.1002/adfm.202208957 Tuning Electronic and Morphological Properties for High‐Performance Wavelength‐Selective Organic Near‐Infrared Cavity Photodetectors
https://doi.org/10.1002/zaac.202300009 Association of Pyramidal Boron Lewis Superacids with Pyridines: Bending 2,4,6‐Collidine with the 10‐Sulfonium‐9‐boratriptycene
https://doi.org/10.1039/d3sc90074f A focus on anionic boron anthracenes and triptycenes as entry point toward B-doped polyaromatic materials and Lewis acids
Laser Welding of Titanium Alloy Ti64 to Polyamide 6.6: Effects of Welding Parameters on Temperature Profile Evolution
https://doi.org/10.1039/d0fd90013c Optics and photonics in nature: general discussion
https://doi.org/10.1116/6.0002289 Probing the human epidermis by combining ToF-SIMS and multivariate analysis
https://doi.org/10.1039/d4cc01868k Regulating iminophosphorane PN bond reactivity through geometric constraints with cage-shaped triarylphosphines
A Multiscale Approach to Study the Kinetics and the Dynamics of Fluorescent Protein Complexes
NANOGECO - Paint nanoparticles generated by atomization spray. Risk evaluation
https://doi.org/10.11159/icnnfc18.142 Synthesis and Characterisation of Fe-MW Carbon Nanotubes –Nanocrystalline NaY Zeolite
Impact of carbon nanomaterials on platelet function: evaluation of the suitability of different methods and study of their biological effect
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Calibrated thrombin generation test (cTGT): a powerful original method to assess the procoagulant activity of nanomaterials
Impact of several nanoparticles on fibrinolysis
Study of biocompatible and hemocompatible properties of amorphous hydrogenated carbon coatings produced by pulsed magnetron discharge.
Assessment of silver nanoparticles on hemolysis, platelet adhesion and coagulation. Proposal of recommended safety margin for these tree parameters
Acute pulmonary toxicity of silicon carbide nanoparticles in rats. Exposure in a whole-body model.
Toxicological evaluation of TiC nanoparticles orally administered in a rat model
Pulmonary toxicity after inhalation of silicon carbide nanoparticles in rat
Nanoparticles by ICP-RF plasma: a versatile process to synthesize tuneable nanoparticles
Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579
Simulations of oxide films growth deposited by magnetron sputtering and evaluation of their morphology and optical properties
Optimization of the Charge Extraction Efficiency in Inverted Bulk-Heterojunction Solar Cells
Opening Up New Research Lines in Lewis Acid/Base Catalysis
Chemical Bonds between Laser Welded Aluminum and Polyamide
Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Laser welding of polyamide-6.6 and titanium: a chemical bonding story
Aryl Diazonium Group Functionalized Multi-Wall Carbon Nanotubes: A Novel Surface to Anchor Nanoparticles for Various Applicaitons
https://doi.org/10.1039/d0fd90017f The role of composition: natural materials vs. synthetic composites: general discussion
https://doi.org/10.1016/j.cartre.2021.100073 Semi-empirical many-body formalism of optical absorption in nanosystems and molecules
Synthesis of fluorinated Exo-glycals mediated by selectfluor
https://doi.org/10.3390/asec2020-07734 Multi-scale modeling of TCO coating deposited by reactive magnetron sputtering: application to structured c-Si thin film solar cells
Theoretical study of the second-order nonlinear optical properties of oxazine derivatives
Evaluating the electronic and vibrational contributions to second and third harmonic scattering responses
https://doi.org/10.29363/nanoge.nsm.2022.187 Insights from computational modeling on the singlet-triplet conversion: From single molecule to small aggregates.
https://doi.org/10.1002/zaac.202300066 Front Cover: Association of Pyramidal Boron Lewis Superacids with Pyridines: Bending 2,4,6‐Collidine with the 10‐Sulfonium‐9‐boratriptycene (Z. Anorg. Allg. Chem. 9‐10/2023)
https://doi.org/10.26434/chemrxiv-2024-2gf9b Spin-optical design of organic radicals for photochemical upconversion
https://doi.org/10.1021/acs.jpcc.5c01160 Binding Energies of Molecules Grafted onto Calcium Surfaces: A Periodic DFT Investigation
https://doi.org/10.1039/d5cp01830g Investigating XC-functionals towards describing experimentally relevant excited-state properties of NIR-BODIPY derivatives
https://doi.org/10.1103/57n3-j162 Enhanced solar light absorption in inverse opals via higher-order photonic modes and angular tuning
https://doi.org/10.1039/d5cp03805g A hybrid classical-quantum algorithm to simulate ECD spectra – the case of tryptophan zwitterions in water
https://doi.org/10.5281/zenodo.17857389 Dataset for "Structural Colour and Photonic Mechanisms in the Blow Flies Calliphora vicina and Lucilia richardsi (Diptera: Calliphoridae)"
https://doi.org/10.7503/cjcu20230109 Cu 基等级孔 ZSM-5 分子筛单晶的制备及硝基苯加氢催化性能
https://doi.org/10.5281/zenodo.17857390 Dataset for "Structural Colour and Photonic Mechanisms in the Blow Flies Calliphora vicina and Lucilia richardsi (Diptera: Calliphoridae)"
European Physical Society's 2024 Calendar - Editorial
Computational NMR study of heterogeneous aluminosilicate catalysts
TDDFT Investigation of the Optical and Nonlinear Optical Properties of Linear and 2-Dimensional Charge Transfer Chromophores based on Polyoxometalates
Procédé de dépôt d'un revêtement sur un substrat au moyen de procédés de dépôt physique en phase vapeur (pvd) et revêtement obtenu par ledit procédé
Reprogramming the Reactivity of Carbenium and Silylium Ions
https://doi.org/10.1021/acs.jpcb.5c05306 Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide Using Polarizable Molecular Dynamics
Boron-substituted Xanthene dyes for bioimaging applications