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141.
Dr. Anil Reddy Marri Edoardo Marchini Dr. Valentin Diez Cabanes Dr. Roberto Argazzi Dr. Mariachiara Pastore Prof. Stefano Caramori Prof. Carlo Alberto Bignozzi Dr. Philippe C. Gros 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(65):16260-16269
A series of six new Fe(II)NHC-carboxylic sensitizers with their ancillary ligand decorated with functions of varied electronic properties have been designed with the aim to increase the metal-to- surface charge separation and light harvesting in iron-based dye-sensitized solar cells (DSSCs). ARM130 scored the highest efficiency ever reported for an iron-sensitized solar cell (1.83 %) using Mg2+ and NBu4I-based electrolyte and a thick 20 μm TiO2 anode. Computational modelling, transient absorption spectroscopy and electrochemical impedance spectroscopy (EIS) revealed that the electronic properties induced by the dimethoxyphenyl-substituted NHC ligand of ARM130 led to the best combination of electron injection yield and spectral sensitivity breadth. 相似文献
142.
ABSTRACTWe have studied the properties of biaxial particles interacting via an anisotropic pair potential, involving second-rank quadrupolar and third-rank octupolar coupling terms, using Monte Carlo simulation. The particles occupy the sites of a 2D square lattice and the interactions are restricted to nearest neighbours. The system exhibits spontaneous chiral symmetry breaking from an isotropic phase to a chiral modulated nematic phase, composed of ambidextrous chiral domains. When twofold axes of quadrupolar and octupolar tensors coincide this modulated phase appears to be the ambidextrous cholesteric phase with pitch comparable to a few lattice spacings. The associated phase transition is first order. 相似文献
143.
Stefano Pasquero 《Meccanica》2014,49(10):2323-2334
We illustrate a theoretical procedure determining necessary conditions for which simultaneous pure rolling kinetic constraints acting on a mechanical system can be fulfilled. We also analyze the sufficiency of these conditions by generalizing to this case a well known and usually accepted assumption on the behavior of pure rolling constraint. We present in detail the application of the procedure to some significative mechanical systems. 相似文献
144.
Giulia DArrigo Eleonora Gianquinto Giulia Rossetti Gabriele Cruciani Stefano Lorenzetti Francesca Spyrakis 《Molecules (Basel, Switzerland)》2021,26(6)
Flavonoids are plant bioactives that are recognized as hormone-like polyphenols because of their similarity to the endogenous sex steroids 17β-estradiol and testosterone, and to their estrogen- and androgen-like activity. Most efforts to verify flavonoid binding to nuclear receptors (NRs) and explain their action have been focused on ERα, while less attention has been paid to other nuclear and non-nuclear membrane androgen and estrogen receptors. Here, we investigate six flavonoids (apigenin, genistein, luteolin, naringenin, quercetin, and resveratrol) that are widely present in fruits and vegetables, and often used as replacement therapy in menopause. We performed comparative computational docking simulations to predict their capability of binding nuclear receptors ERα, ERβ, ERRβ, ERRγ, androgen receptor (AR), and its variant ART877A and membrane receptors for androgens, i.e., ZIP9, GPRC6A, OXER1, TRPM8, and estrogens, i.e., G Protein-Coupled Estrogen Receptor (GPER). In agreement with data reported in literature, our results suggest that these flavonoids show a relevant degree of complementarity with both estrogen and androgen NR binding sites, likely triggering genomic-mediated effects. It is noteworthy that reliable protein–ligand complexes and estimated interaction energies were also obtained for some suggested estrogen and androgen membrane receptors, indicating that flavonoids could also exert non-genomic actions. Further investigations are needed to clarify flavonoid multiple genomic and non-genomic effects. Caution in their administration could be necessary, until the safe assumption of these natural molecules that are largely present in food is assured. 相似文献
145.
We study the energy diffusion in a chain of anharmonic oscillators where the Hamiltonian dynamics is perturbed by a local energy conserving noise. We prove that under diffusive rescaling of space–time, energy fluctuations diffuse and evolve following an infinite dimensional linear stochastic differential equation driven by the linearized heat equation. We also give variational expressions for the thermal diffusivity and some upper and lower bounds. 相似文献
146.
Caterina Viglianisi Stefano Menichetti Giulio Assanelli Maria Carmela Sacchi Incoronata Tritto Simona Losio 《Journal of polymer science. Part A, Polymer chemistry》2012,50(22):4647-4655
A new family of ethylene‐based copolymers with controlled amounts of a norbornene comonomer (NArOH) bearing a stabilizing antioxidant functionality (2,6‐di‐tert‐butyl phenol) was prepared. Due to unavoidable exo/endo equilibrium operative in NArOH comonomer, a complete and detailed NMR assignment of the structure of the prepared ethylene/NArOH copolymers was carried out for the determination of the exo/endo ratio inside the polymer. These novel functionalized comonomers can be considered suitable starting material for preparing ethylene‐based copolymers, with tunable comonomer content, as non‐releasing macromolecular antioxidant additives for specific application in safe food and/or drug packaging © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012 相似文献
147.
SBV REGULARITY OF GENUINELY NONLINEAR HYPERBOLIC SYSTEMS OF CONSERVATION LAWS IN ONE SPACE DIMENSION
Stefano Bianchini 《数学物理学报(B辑英文版)》2012,32(1)
The problem of the presence of Cantor part in the derivative of a solution to a hyperbolic system of conservation laws is considered.An overview of the techniques involved in the proof is given,and a c... 相似文献
148.
L. Hedjazi C.L. Martin S. Guessasma G. Della Valle R. Dendievel 《International Journal of Solids and Structures》2012,49(13):1893-1899
Crack propagation in a vitreous biopolymer material is simulated using the Discrete Element Method (DEM), which models the brittle material as an assembly of particles bonded together. The simulations are compared to experiments combining a high-speed camera monitoring of crack branching together with a micromechancial testing of samples where local mixture mode is generated by introducing a stress concentrator. Our experimental results show unstable crack propagation and branching occurring upon crack deviation by the action of the stress concentrator. The validity of the DEM simulations is checked by comparing its result to the Finite Element Method (FEM) and to an analytical expression under similar conditions. DEM results show a higher sensitivity to mixed mode compared to FEM and a better match with the analytical formulation. Finally, crack branching is correctly predicted using DEM without any specific criterion for the initiation of secondary cracks. 相似文献
149.
Cristiana Cesari Iacopo Ciabatti Cristina Femoni Maria Carmela Iapalucci Stefano Zacchini 《Journal of Cluster Science》2017,28(4):1963-1979
The reactions of [Ni16(C2)2(CO)23]4? and [Ni38C6(CO)42]6? with CuCl afforded mixtures of the previously reported [HNi42C8(CO)44(CuCl)]7? bimetallic octa-carbide cluster and the new [HNi43C8(CO)45]7? and [HNi44C8(CO)46]7? homo-metallic octa-carbides. The three species have very similar properties resulting always in co-crystals such as [NMe4]7[HNi42+2xC8(CO)44+2x(CuCl)1?x]·6.5MeCN (x = 0.14) (86% [HNi42C8(CO)44(CuCl)]7?, 14%[HNi43C8(CO)45]7?/[HNi44C8(CO)46]7?) and [NMe4]7[HNi42+2xC8(CO)44+2x(CuCl)1?x]·5.5MeCN (x = 0.30) (70% [HNi42C8(CO)44(CuCl)]7?, 30% [HNi43C8(CO)45]7?/[HNi44C8(CO)46]7?). The new homo-metallic octa-carbides can be obtained free from the Ni–Cu octa-carbido cluster by reacting [Ni10(C2)(CO)16]2? in thf with a stoichiometric amount of CuCl, and crystals of [NMe4]6[H2Ni43+xC8(CO)45+x]·6MeCN (x = 0.72), which contain [H2Ni44C8(CO)46]6? (72%) and [H2Ni43C8(CO)45]6? (28%), have been obtained. Despite the different charges and compositions, these anions display almost identical structures, which are also closely related to those previously reported for the bimetallic Ni–Cd octa-carbido clusters [Ni42+xC8(CO)44+x(CdCl)]7? and [HNi42+xC8(CO)44+x(CdBr)]6?. Indeed, all these clusters are based on the same Ni42C8 cage decorated by miscellaneous [CdX]+ (X = Cl, Br), [CuCl] and [Ni(CO)] fragments. 相似文献
150.