Search results for "effect [finite size]"

showing 5 items of 105 documents

When the Grafting of Double Decker Phthalocyanines on Si(100)-2 × 1 Partly Affects the Molecular Electronic Structure

2016

International audience; A combined X-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density functional theory (DFT) study has been performed to characterize the adsorbate interaction of lutetium biphthalocyanine (LuPc2) molecules on the Si(100)-2 × 1 surface. Large molecule–substrate adsorption energies are computed and are found to compete with the molecule–molecule interactions of the double decker molecules. A particularly good matching between STM images and computed ones confirms the deformation of the molecule upon the absorption process. The comparison between DFT calculations and XP spectra reveals that the electronic distribution in the two plateaus …

lutetium bi-phthalocyanineSiliconXASAtom and Molecular Physics and OpticsSTMAnalytical chemistrychemistry.chemical_element02 engineering and technology010402 general chemistryDFT[ CHIM ] Chemical Sciences01 natural sciencesSi(100)law.inventionAdsorptionX-ray photoelectron spectroscopyscanning tunneling microscopelawbasis-setXPS[CHIM]Chemical SciencessurfaceMoleculePhysical and Theoretical ChemistryBasis setmetal-free phthalocyaninefield-effect transistorsPhthalocyaninebis-phthalocyanine021001 nanoscience & nanotechnology0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialstotal-energy calculationsGeneral EnergyElectronic Structurechemistrysi(001)Chemical physicsthin-filmsaugmented-wave methodAtom- och molekylfysik och optikDensity functional theoryScanning tunneling microscopeAbsorption (chemistry)0210 nano-technologyThe Journal of Physical Chemistry C
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Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives

2017

Electron-accepting properties of the nitro group were studied in a series of meta- and para-X-substituted nitrobenzene derivatives (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, COCl, NO2, NO). For this purpose Hammett-like approaches were applied based on quantum chemistry modeling; the B3LYP/6-311++ G(d,p) method was used. The substituent effect (SE) was characterized by the mutually interrelated descriptors: the charge of the substituent active region, cSAR(X), and substituent effect stabilization energy, SESE, as well as substituent constants, σ. Classical SE is realized by dependences of the structural parameters of the nitro group (ONO angle and NO bond lengt…

substituent effectsMolecular modelmolecular modeling010405 organic chemistryDinitrobenzeneStereochemistrySubstituentelectronic structure010402 general chemistryCondensed Matter Physics01 natural sciencesQuantum chemistry0104 chemical sciencesNitroanilineBond lengthNitrobenzenechemistry.chemical_compoundchemistrysubstituent effect stabilization energyNitroPhysical and Theoretical Chemistrycharge of the substituent active regionStructural Chemistry
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Gold Au(I)6 Clusters with Ligand-Derived Atomic Steric Locking: Multifunctional Optoelectrical Properties and Quantum Coherence

2023

Funding Information: This work was supported by the ERC Advanced grant (DRIVEN, ERC‐2016‐AdG‐742829), the ERC grant (834742), the EU H2020‐MSCA‐RISE‐872049 (IPN‐Bio), the Academy of Finland's Centre of Excellence in Molecular Engineering of Biosynthetic Hybrid Materials Research (HYBER, 2014–2019), and Life‐Inspired Hybrid Materials (LIBER, 346108), Academy of Finland project fundings (No. 352900, 314810, 333982, 336144, 352780, 352930 and 353364), FinnCERES and Photonics Research and Innovation (PREIN) flagship programs. The authors acknowledge the provision of facilities and technical support by Aalto University OtaNano – Nanomicroscopy Center (Aalto‐NMC). | openaire: EC/H2020/834742/EU//…

third-harmonic generationquantum coherenceSettore FIS/01 - Fisica Sperimentalenanoclustersfield effect transistorsphotoluminescenceAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic Materials
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Utility of Alternative Effect Size Statistics and the Development of a Web-Based Calculator: Shiny-AESC

2018

Alternative displays of effect size statistics can enhance the understandability and impact of validity evidence in a variety of applied settings. Arguably, the proliferation of alternative effect size statistics has been limited due to the lack of user-friendly tools to create them. Common statistical packages do not readily produce these alternative effect sizes and existing tools are outdated and inaccessible. In this paper, I introduce a free-to-use web-based calculator (https://dczhang.shinyapps.io/expectancyApp/) for generating alternative effect size displays from empirical data. This calculator requires no mathematical or programming expertise, and therefore, is ideal for academics …

validitydecision-aidseffect size statisticslcsh:BF1-990Effect sizeStandardized test050105 experimental psychologylaw.inventionEmpirical researchlaw0502 economics and businessDecision aidsScience communicationPsychology0501 psychology and cognitive sciencesTechnology ReportGeneral PsychologyWeb-based calculatorbusiness.industry05 social sciencesvisual-aidsscience communicationData scienceVariety (cybernetics)lcsh:PsychologyCalculatorshiny RbusinessPsychology050203 business & managementFrontiers in Psychology
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The role of the agreement as a tool for management of property relations in cases of cross border marriages and civil unions/partnerships registered …

2021

The essay examines the role of the agreement as a tool for managing property relationships in crossborder marriages and registered partnerships, in light of EU Regulations 1103 and 1104 of 2016, on the property regimes of international married or registered couples. The main prerogative of such acts is the recognition of the parties? freedom to choose the court and the applicable law. The law governing the matrimonial property regimes, or the property consequences of registered partnerships, has universal scope. This agreement in the form envisaged, which is backed by the need for legal certainty and predictability of the applicable rules, means that the spouses, in family problems which ha…

with reference to the ?applicable law?and of common law systems which give effect to a moderate interpretation of the will of the courts. Go away. Cross-border marriages and registered partnershipsthe hard base on which the contractual structure provided for in the Regulation is builthas universal scope. This agreement in the form envisagedMatrimonios y parejas registradas trasfronterizaswhich strengthens the objectives of both civil law systemsmeans that the spousesautonomía contractual. 242 251which is backed by the need for legal certainty and predictability of the applicable rulesboth explicitly and implicitly. Thusare faced with a uniform system of rules on ?conflict? which can resolve them. Thereforeforo y ley aplicableor the property consequences of registered partnershipswhich open the way to a moderate interpretation of general clauses by the courts:CIENCIAS JURÍDICAS [UNESCO]Maria Gabriella The essay examines the role of the agreement as a tool for managing property relationships in crossborder marriages and registered partnershipsthe court and the applicable lawuniform systemcontractual autonomy.2386-4567 22661 Actualidad jurídica iberoamericana 587897 2021 15 8113560 The role of the agreement as a tool for management of property relations in cases of cross border marriages and civil unions/partnerships registered under the EU regulations nr. 1103 and 1104/2016. Rossisistema uniformein family problems which have cross-border implicationsUNESCO::CIENCIAS JURÍDICASthe contractual autonomy in this provision appears to be the first point of connection between the different systemson the property regimes of international married or registered couples. The main prerogative of such acts is the recognition of the parties? freedom to choose the court and the applicable law. The law governing the matrimonial property regimesRegulation 1103 provides ample scope for contractual autonomyin light of EU Regulations 1103 and 1104 of 2016
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