Search results for "Ull"
showing 10 items of 3152 documents
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
2021
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfull…
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
2010
The high-spin electronic states for lithium, sodium, and potassium four-atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron Unpaired, giving rise to the so-called no-pair bonding. Single-point full configuration interaction computations on the equilibrium geometries for the various Clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 8…
Fullerene Polymers: Synthetic Strategies, Properties and Applications
2007
A general overview of the different C60-containing polymers according to their chemical structure and the general synthetic routes followed for their preparation as well as their potential applications is presented. The many fullerene-containing polymers reported in the recent literature have been classified depending upon the position of the fullerenes within the polymer chain and considering the type of chemical connectivity between them. The combination of fullerenes and polymer chemistry is a new interdisciplinary field in which all the knowledge on the synthesis and study of natural, as well as artificial macromolecules, can be applied to fullerenes to achieve novel fullerene-based arc…
Pacte extrastatutaire, promesse de vente et condition potestative
2018
International audience; Note sous Cour de cassation (1re civ.), 6 décembre 2017, n° 16-17.588 (F-D), M. c/ Société Fabiani et associés
Ester-functionalized poly(3-alkylthiophene) copolymers : synthesis, physicochemical characterization and performance in bulk heterojunction organic s…
2013
Abstract The introduction of functional moieties in the donor polymer (side chains) offers a potential pathway toward selective modification of the nanomorphology of conjugated polymer:fullerene active layer blends applied in bulk heterojunction organic photovoltaics, pursuing morphology control and solar cell stability. For this purpose, two types of poly(3-alkylthiophene) random copolymers, incorporating different amounts (10/30/50%) of ester-functionalized side chains, were efficiently synthesized using the Rieke method. The solar cell performance of the functionalized copolymers was evaluated and compared to the pristine P3HT:PCBM system. It was observed that the physicochemical and opt…
Perceived statistical knowledge level and self-reported statistical practice among academic psychologists
2018
Introduction: Publications arguing against the null hypothesis significance testing (NHST) procedure and in favor of good statistical practices have increased. The most frequently mentioned alternatives to NHST are effect size statistics (ES), confidence intervals (CIs), and meta-analyses. A recent survey conducted in Spain found that academic psychologists have poor knowledge about effect size statistics, confidence intervals, and graphic displays for meta-analyses, which might lead to a misinterpretation of the results. In addition, it also found that, although the use of ES is becoming generalized, the same thing is not true for CIs. Finally, academics with greater knowledge about ES sta…
A conformationally adaptive macrocycle : conformational complexity and host–guest chemistry of zorb[4]arene
2018
Large amplitude conformational change is one of the features of biomolecular recognition and is also the basis for allosteric effects and signal transduction in functional biological systems. However, synthetic receptors with controllable conformational changes are rare. In this article, we present a thorough study on the host–guest chemistry of a conformationally adaptive macrocycle, namely per-O-ethoxyzorb[4]arene (ZB4). Similar to per-O-ethoxyoxatub[4]arene, ZB4 is capable of accommodating a wide range of organic cations. However, ZB4 does not show large amplitude conformational responses to the electronic substituents on the guests. Instead of a linear free-energy relationship, ZB4 foll…
Reactivity of Nickel(II) Porphyrins in oCVD Processes—Polymerisation, Intramolecular Cyclisation and Chlorination
2019
Abstract Oxidative chemical vapour deposition of (5,15‐diphenylporphyrinato)nickel(II) (NiDPP) with iron(III) chloride as oxidant yielded a conjugated poly(metalloporphyrin) as a highly coloured thin film, which is potentially useful for optoelectronic applications. This study clarified the reactive sites of the porphyrin monomer NiDPP by HRMS, UV/Vis/NIR spectroscopy, cyclic voltammetry and EPR spectroscopy in combination with quantum chemical calculations. Unsubstituted meso positions are essential for successful polymerisation, as demonstrated by varying the porphyrin meso substituent pattern from di‐ to tri‐ and tetraphenyl substitution. DFT calculations support the proposed radical oxi…
Fractional visco-elastic Euler–Bernoulli beam
2013
Abstract Aim of this paper is the response evaluation of fractional visco-elastic Euler–Bernoulli beam under quasi-static and dynamic loads. Starting from the local fractional visco-elastic relationship between axial stress and axial strain, it is shown that bending moment, curvature, shear, and the gradient of curvature involve fractional operators. Solution of particular example problems are studied in detail providing a correct position of mechanical boundary conditions. Moreover, it is shown that, for homogeneous beam both correspondence principles also hold in the case of Euler–Bernoulli beam with fractional constitutive law. Virtual work principle is also derived and applied to some c…
Barriers to Responsible Consumption in e-Commerce : Evidence from Fashion Shoppers
2021
This qualitative study investigates the barriers to responsible consumption in e-commerce from the online shoppers’ viewpoint. The purpose of the study is to increase our understanding of what prevents young adults from making responsible purchases in online stores in the context of fashion retail. The data were collected by interviewing ten Finnish fashion shoppers aged 23-27 years. The findings show that responsible consumption is perceived as complex and challenging. The study identified barriers related to online stores and consumers themselves. Online store implementation (product availability, information and transparency, and pricing) is vital in facilitating online shoppers’ respons…