Search results for "version"

Photovoltaic effect in bulk heterojunction system with glass forming indandione derivative DMABI-6Ph

2018

The aim of the work is to evaluate possible use of 2-[[4-(bis(2-trityloxyethyl)amino)phenyl]methylene]indane-1,3-dione (DMABI-6Ph) as light absorbing material for solar cells. DMABI-6Ph is a perspective material due to its good photoelectrical, thermal and chemical properties. The main advantage of DMABI-6Ph is its ability to form amorphous films by wet-casting methods thus allowing using the compound in organic solar cells made from solution. For now most popular materials for solution processable solar cells are polymer P3HT and fullerene derivative PCBM, but lot of investigations are in the field of new low molecular weight materials to replace the polymer. Photoelectrical measurements w…

The Nonlocal Correlation Density Functional VV10

2015

Abstract In this chapter, we review the most relevant attempts to merge the Vydrov and van Voorhis nonlocal density-dependent functional kernel (VV10) with modern density functionals to accurately describe van der Waals interactions with a reasonable computational cost. The chapter is organized by providing first an introduction of the relevance of van der Waals interactions and the difficulties of common density functionals to describe these forces. Second, the historical developments that eventually give rise to the most modern formulation of the nonlocal density functional VV10 are briefly addressed. Then, an overview of its technical formulation, adjustable parameters, and implementatio…

A Mössbauer study of the crystalline structure of the passive film formed on iron in aqueous sulfate solution containing sulfite in low concentration

1993

Electrochemically induced passivation of evaporated, enriched 57Fe in 0.5 mol dm−3 Na2SO4 + 0.001 mol dm−3 NaHSO3 aqueous solution (pH 6.5) was followed by conversion electron Mossbauer spectroscopy. The transformation of amorphous iron oxide or hydroxide into crystalline γ-FeOOH could be observed with the increase of the polarization time. The comparison of the original quantity of evaporated, enriched 57Fe layer on the surface of the samples with the dissolved iron, measured in the solutions after the polarization, proved the existence of pitting corrosion at this pH.

Whey lactose bioconversion to valuable products by non-conventional yeasts Kluyveromyces marxianus

2016

Inversion of the Triphenylamine Molecule

1964

1988

The structure of 1-azabicyclo[4.2.0]octane (1) was evaluated by NMR spectroscopy. It was found that the six-membered ring has a chair conformation with the four membered ring in the N-axial and C-6-equatorial position, and as a consequence, the monomer allows neither a ring inversion nor a nitrogen inversion. It possesses two centers of chirality, one at the nitrogen atom and one at C-6. Homopolymerization was carried out in methanol at 60°C with N-alkyl ammonium salts of 1 affording the polymer in high yield within a few hours. Its NMR spectra reveal that the polymer chain is preferably arranged in the biequatorial position of the six-membered ring. As a polybase the polymer can be titrate…

Cucurbit[n]uril-capped upconversion nanoparticles as highly emissive scaffolds for energy acceptors.

2015

Spontaneous adsorption of cucurbit[n]uril CB[n] (n = 6, 7, and 8) on the surface of naked upconversion nanoparticles (UCNPs), in particular, NaYF4:Er3+(2%),Yb3+(18%) gave rise to UCNP@CB[n] exclusion complexes. These complexes proved to be highly stable as well as highly emissive under near-infrared excitation. By using two tricyclic basic dyes (specifically, methylene blue and pyronin Y) as a proof of concept, we demonstrate that the UCNP@CB[n] (n = 6, 7) nanohybrids can form exclusion complexes with this type of dyes via the CB carbonyl free portal, i.e., UCNP@CB@dye hybrids, thus making it possible to locate a high concentration of the dyes close to the UCNP and, consequently, leading to…

Diels-Alder reactions of 1-phenylpyrano[3,4-b]indol-3-ones with alkynes: New functionalized carbazoles

1990

3-Indolylalkanoic acids 2 react with benzoic acid anhydride under catalysis of Et2O - ZnCl2 and mild conditions to furnish the 1-phenyl-substituted pyrano[3,4-b]indol-3-ones 1c, 1d, and 3a, 3b. Products 1c, 1d, and 3b may be converted into the novel functionalized carbazoles 4 and 5 by reaction with acceptor-substituted alkynes.

Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond

2019

Based on density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require breaking of a metal-sulfur bond at the metal-ligand interface, but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pddoped Au38 are in the range of 1 – 1.5 eV, significantly lower than barriers involving breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3 – 1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.8 eV). Our computed barriers are in a good agre…

The new version of the pictorial scale of Perceived Movement Skill Competence in Spanish children: Evidence of validity and reliability. [La nueva ve…

2019

The purpose of this study was to i) examine reliability and construct validity of the pictorial scale of Perceived Movement Skill Competence (PMSC) aligned to the third version of the Test of Gross Motor Development (TGMD-3) in a sample of Spanish children; and to ii) analyse the validity of the PMSC and children’s perceived motor competence (MC) according to gender. A convenience sample of 361 children (55.7% boys) between 4 and 11 years-old participated. The pictorial scale of PMSC (19 items) was administered (a random subsample repeated the PMSC twice). Test-retest reliability using Intraclass Correlation Coefficients and construct validity using a Bayesian Structural Equation Modeling a…