Search results for " Physical and theoretical"

showing 10 items of 49 documents

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

2018

The interaction of CO with graphene was studied at different theoretical levels. Quantum-mechanical calculations on finite graphene models with the use of coronene for coupled cluster calculations and circumcoronene for B97D calculations showed that there was no preferential site for adsorption and that the most important factor was the orientation of CO relative to graphene. The parallel orientation was preferred, with binding energies around 9 kJ mol-1 at the CCSD(T) and B97D levels, which was in good agreement with experimental findings. From a large number of CO-circumcoronene and CO-CO interactions, computed at different distances and randomly generated orientations, parameters were fi…

Materials scienceBinding energy02 engineering and technologyMolecular dynamics010402 general chemistry01 natural scienceslaw.inventionMolecular dynamicschemistry.chemical_compoundAdsorptionlawAtomic and Molecular PhysicsAdsorption; Density functional calculations; Graphene; Interaction energies; Molecular dynamics; Atomic and Molecular Physics and Optics; Physical and Theoretical ChemistryInteraction energiesPhysical and Theoretical ChemistryCanonical ensembleGraphene021001 nanoscience & nanotechnologyAtomic and Molecular Physics and OpticsCoronene0104 chemical sciencesDensity functional calculationsCoupled clusterchemistryChemical physicsIntramolecular forceAdsorptionGrapheneand Optics0210 nano-technologyChemPhysChem
researchProduct

Donor–Acceptor Interfaces by Engineered Nanoparticles Assemblies for Enhanced Efficiency in Plastic Planar Heterojunction Solar Cells

2016

Precisely positioning functionalized gold nanoparticles assemblies at planar donor-acceptor interfaces results in 14-fold enhancement of power conversion efficiency in P3HT/PCBM organic solar cells on plastic (ITO/PET) substrates. This result has been achieved by employing naphthalenethiol-capped gold nanoparticles (NT-Au-NPs) produced by laser ablation in liquid and size varied in the 10-30 nm range. Upon surface functionalization with the aromatic thiol, these particles self-assemble in submicrometer aggregates, which give increased light scattering. When these aggregates are deposited in the planar heterojunction between the donor and the acceptor systems, the localized scattering leads …

Materials sciencePHASOR APPROACHOrganic solar cellPOWER-CONVERSION EFFICIENCYNanotechnology02 engineering and technology010402 general chemistry01 natural sciencesLight scatteringCoatings and FilmsElectronicOptical and Magnetic MaterialsPhysical and Theoretical ChemistryORGANIC PHOTOVOLTAIC DEVICESSURFACTANT-FREEScatteringbusiness.industryEnergy conversion efficiencyHeterojunctionPERFORMANCESELF-ORGANIZATION021001 nanoscience & nanotechnologyFREE GOLD NANOPARTICLESAU NANOPARTICLESAcceptor0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsSurfacesEnergy (all)General EnergyColloidal goldTITANIUM-OXIDESurface modificationOptoelectronicsLASER-ABLATIONElectronic Optical and Magnetic Materials; Energy (all); Surfaces Coatings and Films; Physical and Theoretical Chemistry0210 nano-technologybusinessThe Journal of Physical Chemistry C
researchProduct

Opportunity of metallic interconnects for ITSOFC : Reactivity and electrical property.

2006

International audience; Iron-base alloys (Fe-Cr) are proposed hereafter as materials for interconnect of planar-type intermediate temperature solid oxide fuel cell (ITSOFC); they are an alternative solution instead of the use of ceramic interconnects. These steels form an oxide layer (chrornia) which protects the interconnect from the exterior environment, but is an electrical insulator. One solution envisaged in this work is the deposition of a reactive element oxide coating, that slows down the formation of the oxide layer and that increases its electric conductivity. The oxide layer, formed at high temperature on the uncoated alloys, is mainly composed of chromia; it grows in accordance …

Materials scienceoxidationChromia-forming alloy; Electrical resistivity; MOCVD; Oxidation; Screen-printing; SOFC interconnect; Renewable Energy Sustainability and the Environment; Energy Engineering and Power Technology; Physical and Theoretical Chemistry; Electrical and Electronic EngineeringAlloyOxideEnergy Engineering and Power Technology02 engineering and technologyengineering.material010402 general chemistry01 natural scienceschemistry.chemical_compoundElectrical resistance and conductanceCoatingchromia-forming alloyElectrical resistivity and conductivitySOFC interconnectRenewable EnergyCeramicElectrical and Electronic EngineeringPhysical and Theoretical ChemistryComposite materialSustainability and the EnvironmentRenewable Energy Sustainability and the EnvironmentMetallurgy[CHIM.MATE]Chemical Sciences/Material chemistry021001 nanoscience & nanotechnologyscreen-printingChromia0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistrychemistry13. Climate actionvisual_art[ CHIM.MATE ] Chemical Sciences/Material chemistry[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistryMOCVDengineeringvisual_art.visual_art_mediumSolid oxide fuel cell0210 nano-technologyelectrical resistivity
researchProduct

Metallothionein Gene Family in the Sea Urchin Paracentrotus lividus: Gene Structure, Differential Expression and Phylogenetic Analysis

2017

Metallothioneins (MT) are small and cysteine-rich proteins that bind metal ions such as zinc, copper, cadmium, and nickel. In order to shed some light on MT gene structure and evolution, we cloned seven Paracentrotus lividus MT genes, comparing them to Echinodermata and Chordata genes. Moreover, we performed a phylogenetic analysis of 32 MTs from different classes of echinoderms and 13 MTs from the most ancient chordates, highlighting the relationships between them. Since MTs have multiple roles in the cells, we performed RT-qPCR and in situ hybridization experiments to understand better MT functions in sea urchin embryos. Results showed that the expression of MTs is regulated throughout de…

Models Molecular0301 basic medicineProtein Conformationmetallothionein; multigene families; evolution; metal; echinoderms; embryonic development; gene expressionCatalysiGene OrderMetallothioneinSea urchinPhylogenySpectroscopyPhylogenetic treebiologyEchinodermMetalGene Expression Regulation DevelopmentalComputer Science Applications1707 Computer Vision and Pattern RecognitionExonsGeneral MedicineAnatomyMultigene familiemultigene familiesComputer Science ApplicationsCell biologymedicine.anatomical_structureMetalsMultigene FamilyParacentrotusEchinoderms; Embryonic development; Evolution; Gene expression; Metal; Metallothionein; Multigene families; Catalysis; Molecular Biology; Computer Science Applications1707 Computer Vision and Pattern Recognition; Spectroscopy; Physical and Theoretical Chemistry; Organic Chemistry; Inorganic ChemistryMesenchymeSettore BIO/11 - Biologia MolecolareIn situ hybridizationArticleCatalysisParacentrotus lividusInorganic Chemistry03 medical and health sciencesbiology.animalevolutionmedicineAnimalsGene familyProtein Interaction Domains and MotifsAmino Acid SequencePhysical and Theoretical ChemistryGeneMolecular BiologydevelopmentechinodermsOrganic Chemistrybiology.organism_classificationmetallothioneinAlternative Splicing030104 developmental biologyGene Expression RegulationEmbryonic developmentgene expression
researchProduct

Reaction between Indazole and Pd-Bound Isocyanides-A Theoretical Mechanistic Study

2018

The mechanism of the addition of indazole (Ind)&mdash

Models Molecular3003Activation of small moleculesIndazolesisocyanideIsocyanidePharmaceutical ScienceDFT calculationProtonation010402 general chemistryDFT calculationsactivation of small molecule01 natural sciencesMedicinal chemistryArticleAnalytical Chemistrylcsh:QD241-441chemistry.chemical_compoundDeprotonationNucleophilelcsh:Organic chemistryTheoreticalModelsDrug DiscoveryNitrilesPhysical and Theoretical ChemistryMechanical PhenomenaIndazoleNucleophilic additionCyanidesMolecular Structure010405 organic chemistrynitrileDrug Discovery3003 Pharmaceutical ScienceOrganic ChemistryRegioselectivityMolecularIsocyanidesModels TheoreticalTautomer0104 chemical sciencesnucleophilic additionchemistryChemistry (miscellaneous)Settore CHIM/03 - Chimica Generale E InorganicaMolecular Medicinereaction mechanismActivation of small molecules; DFT calculations; Isocyanides; Nitriles; Nucleophilic addition; Reaction mechanism; Cyanides; Indazoles; Models Molecular; Molecular Structure; Palladium; Mechanical Phenomena; Models Theoretical; Analytical Chemistry; Chemistry (miscellaneous); Molecular Medicine; 3003; Drug Discovery3003 Pharmaceutical Science; Physical and Theoretical Chemistry; Organic ChemistryPalladium
researchProduct

The Effect of Ni Doping on the Performance and Electronic Structure of LSCF Cathodes Used for IT-SOFCs

2018

We investigated the effect of nickel doping on the electronic structure and performance of nanostructured La0.6Sr0.4Co0.2Fe0.8-0.03Ni0.03O3-delta prepared by the one-pot sol gel method. The commercial undoped La0.6Sr0.4Co0.2Fe0.8O3-delta (ISCF0.8) was used as reference. Moreover, for comparison, Ni (3 mol %) was deposited by wetness impregnation over the La0.6Sr0.4Co0.2Fe0.8O3-delta. We show by in situ X-ray absorption spectroscopy at 900 degrees C under air flow that nickel enters the B perovskite site of the material and favors the stabilization of the cobalt oxidation state, as evidenced by the delay in the decrease of the average Co valence with respect to undoped samples. Our results a…

Ni-dopedMaterials scienceAbsorption spectroscopyLSCFAnalytical chemistrychemistry.chemical_element02 engineering and technology010402 general chemistryElectronic Optical and Magnetic Materials; Energy (all); Physical and Theoretical Chemistry; Surfaces Coatings and Films01 natural sciencesCoatings and Filmssymbols.namesakeOxidation stateElectronicOptical and Magnetic MaterialsPhysical and Theoretical ChemistryValence (chemistry)IT-SOFCElectronic Optical and Magnetic MaterialDoping021001 nanoscience & nanotechnology0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsDielectric spectroscopySurfacesNickelEnergy (all)General EnergychemistrySettore CHIM/03 - Chimica Generale E Inorganicasymbols0210 nano-technologyRaman spectroscopyCobaltThe Journal of Physical Chemistry C
researchProduct

Fast and Efficient Microwave-Assisted Synthesis of Perylenebisimides

2015

Perylene-3,4,9,10-tetracarboxylic acid bisimides have been widely studied as industrial pigments. Lately, these dyes have drawn considerable attention because of applications as photocatalysts and organic semi-conductors. Here, we report a novel method for fast and efficient synthesis of many different perylenebisimides, based on microwave-assisted reactions.

Organic ChemistryDyes/pigmentAmines; Amino acids; Condensation reactions; Dyes/pigments; Microwave chemistry; PerylenebisimidesPerylenebisimidesPerylenebisimideAmino acidMicrowave chemistryCondensation reactionAmino acidsAmines; Amino acids; Condensation reactions; Dyes/pigments; Microwave chemistry; Perylenebisimides; Organic Chemistry; Physical and Theoretical ChemistryDyes/pigmentsAminesPhysical and Theoretical ChemistryCondensation reactionsAmine
researchProduct

A new discretization for the polarizable continuum model within the domain decomposition paradigm

2016

International audience; We present a new algorithm to solve the polarizable continuum model equation in a framework compatible with the strategy previously developed by us for the conductor-like screening model based on Schwarz’s domain decomposition method (ddCOSMO). The new discretization is systematically improvable and is fully consistent with ddCOSMO so that it reproduces ddCOSMO results for large dielectric constants.

Physics and Astronomy (all); Physical and Theoretical Chemistry010304 chemical physicsDiscretizationChemistrySolvationGeneral Physics and AstronomyDomain decomposition methodsDielectric010402 general chemistry01 natural sciencesPolarizable continuum model0104 chemical sciencesComputational physicsPhysics and Astronomy (all)0103 physical sciences[MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]Statistical physicsPhysical and Theoretical ChemistrySolvent effects
researchProduct

Computational modeling of single-versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: structural and electronic propert…

2014

We present a first-principles DFT investigation of the adsorption geometry on the anatase (101) surface of a prototypical di-branched organic dye based on the extended tetrathiafulvalene moiety, incorporating two anchoring cyanoacrylic acid units. Reduced model systems with one and two anchoring groups have been initially studied to investigate the vibrational frequencies related to TiO2 dye adsorption. Our calculations confirm that the reduced systems can be used as reliable models to study the anchoring modes and that the conclusions extracted from the reduced systems can be extrapolated to the entire molecule. A series of molecular structures have been investigated to simulate the anchor…

Physics and Astronomy (all); Physical and Theoretical ChemistryAnataseDenticityGeneral Physics and AstronomyAnchoring02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences7. Clean energyPlanarity testing0104 chemical sciences[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryPhysics and Astronomy (all)chemistry.chemical_compoundAdsorptionchemistryComputational chemistryChemical physicsMoleculeMoietyPhysical and Theoretical Chemistry0210 nano-technologyComputingMilieux_MISCELLANEOUSTetrathiafulvalene
researchProduct

Palladium local structure of La1-xSrxCo1-yFey-0.03Pd0.03O3-δperovskites synthesized using a one pot citrate method

2014

Nanostructured La1-xSrxCo1-yFey-0.03Pd0.03O3-δ(LSCF-Pd) perovskites with fixed La-Sr composition (x = 0.4) and two different Fe contents (y = 0.2 and 0.8) were successfully synthesized using a one pot citrate method starting from nitrates of the metal cations. Pd-free La1-xSrxCo1-yFeyO3-δ(LSCF) systems were prepared for comparison. LSCF powders were calcined at 1300 °C and characterized by XRD and Rietveld refinement, EXAFS, XPS, TPR analyses. Promotion of La0.6Sr0.4Co0.8Fe0.2O3-δand of La0.6Sr0.4Co0.2Fe0.8O3-δby incorporation of palladium was evidenced by solving the local environment of Pd using EXAFS spectroscopy. XPS analyses, in agreement with TPR measurements, demonstrated an inc…

Physics and Astronomy (all); Physical and Theoretical ChemistryLSCF perovskyte EXAFS XRD TPRMaterials scienceExtended X-ray absorption fine structureRietveld refinementInorganic chemistryGeneral Physics and Astronomychemistry.chemical_elementIonic bondinglaw.inventionMetalPhysics and Astronomy (all)X-ray photoelectron spectroscopychemistrylawvisual_artvisual_art.visual_art_mediumCalcinationPhysical and Theoretical ChemistryPalladiumPerovskite (structure)
researchProduct