Search results for " Functional"
showing 10 items of 1811 documents
An inconvenient influence of iridium(III) isomer on OLED efficiency.
2010
The recently reported heteroleptic cyclometallated iridium(III) complex [Ir(2-phenylpyridine)(2)(2-carboxy-4-dimethylaminopyridine)] N984 and its isomer N984b have been studied more in detail. While photo- and electrochemical properties are very similar, DFT/TDDFT calculations show that the two isomers have different HOMO orbital characteristics. As a consequence, solution processed OLEDs made using a mixture of N984 and isomer N984b similar to vacuum processed devices show that the isomer has a dramatic detrimental effect on the performances of the device. In addition, commonly used thermogravimetric analysis is not suitable for showing the isomerization process. The isomer could impact pe…
Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as building blocks for protic ionic liquids: crossing the thin line between ionic and hydro…
2012
A series of 18 samples has been prepared in order to obtain fluorinated materials as Protic Ionic Liquids (PILs). These were synthesized by appropriately mixing 1,2,4-oxadiazoles derivatised with two pyridines, or one pyridine and a fluorinated chain, and perfluoroalkyl-carboxylic acids, either mono- or dicarboxylic, leading to symmetric and non-symmetric materials. Many of them showed low melting points. However, the possibility of classifying the synthesized materials as PILs is discussed in terms of effective ionicity of the systems by the combination of Density Functional Theory (DFT) calculation and IR spectroscopy. The important outcome of our investigation is that the complete proton…
Highly Functionalized Ferrocenes
2020
International audience; Ferrocene is unique among organometallic compounds, and serves notably as a versatile platform towards the production of ligands useful to promote transition metals chemistry. A general limiting aspect of the synthesis of ferrocene derivatives is the efficient access to sophisticated highly functionalized polysubstituted ferrocenes, i. e. bearing four or more substituents replacing hydrogen atoms on the cyclopentadienyl rings. These ferrocene derivatives can bear various functional or/and structuring spectator substituents. Their preparation involves synthetic difficulties resulting from the need of multiple functionalizations coexisting altogether, and satisfying fu…
Sunlight induced functionalisation of heterocyclic bases in the presence of TiO2
2008
Distributed Consensus for Discrete-Time Directed Networks of Multiagents with Time-Delays and Random Communication Links
2013
Published version of an article in the journal: Abstract and Applied Analysis. Also available from the publisher at: http://dx.doi.org/10.1155/2013/158731 Open Access This paper is concerned with the leader-following consensus problem in mean-square for a class of discrete-time multiagent systems. The multiagent systems under consideration are the directed and contain arbitrary discrete time-delays. The communication links are assumed to be time-varying and stochastic. It is also assumed that some agents in the network are well informed and act as leaders, and the others are followers. By introducing novel Lyapunov functionals and employing some new analytical techniques, sufficient conditi…
First-principles modelling for time-resolved ARPES under different pump-probe conditions
2021
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or observation conditions that may be achieved in future experiments. Here we describe an efficient, reliable and scalable first-principles method for tr-ARPES based on time-dependent density functional theory including propagation and surface effects usually discarded in the widely used many-body techniques based on computing the non-equilibrium spectral function and discuss its application to a variety of pump–probe conditions. We identify four conditions, dep…
Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
2013
Molecular absorption and photoelectron spectra can be efficiently predicted with real-time time-dependent density functional theory. We show herein how these techniques can be easily extended to study time-resolved pump-probe experiments, in which a system response (absorption or electron emission) to a probe pulse is measured in an excited state. This simulation tool helps with the interpretation of fast-evolving attosecond time-resolved spectroscopic experiments, in which electronic motion must be followed at its natural timescale. We show how the extra degrees of freedom (pump-pulse duration, intensity, frequency, and time delay), which are absent in a conventional steady-state experimen…
A mechanically based approach to non-local beam theories
2011
A mechanically based non-local beam theory is proposed. The key idea is that the equilibrium of each beam volume element is attained due to contact forces and long-range body forces exerted, respectively, by adjacent and non-adjacent volume elements. The contact forces result in the classical Cauchy stress tensor while the long-range forces are modeled as depending on the product of the interacting volume elements, their relative displacement and a material-dependent distance-decaying function. To derive the beam equilibrium equations and the pertinent mechanical boundary conditions, the total elastic potential energy functional is used based on the Timoshenko beam theory. In this manner, t…
Smooth surjections and surjective restrictions
2017
Given a surjective mapping $f : E \to F$ between Banach spaces, we investigate the existence of a subspace $G$ of $E$, with the same density character as $F$, such that the restriction of $f$ to $G$ remains surjective. We obtain a positive answer whenever $f$ is continuous and uniformly open. In the smooth case, we deduce a positive answer when $f$ is a $C^1$-smooth surjection whose set of critical values is countable. Finally we show that, when $f$ takes values in the Euclidean space $\mathbb R^n$, in order to obtain this result it is not sufficient to assume that the set of critical values of $f$ has zero-measure.
Clarkson-McCarthy inequalities with unitary and isometry orbits
2020
Abstract A refinement of a trace inequality of McCarthy establishing the uniform convexity of the Schatten p-classes for p > 2 is proved: if A , B are two n-by-n matrices, then there exists some pair of n-by-n unitary matrices U , V such that U | A + B 2 | p U ⁎ + V | A − B 2 | p V ⁎ ≤ | A | p + | B | p 2 . A similar statement holds for compact Hilbert space operators. Another improvement of McCarthy's inequality is given via the new operator parallelogramm law, | A + B | 2 ⊕ | A − B | 2 = U 0 ( | A | 2 + | B | 2 ) U 0 ⁎ + V 0 ( | A | 2 + | B | 2 ) V 0 ⁎ for some pair of 2n-by-n isometry matrices U 0 , V 0 .