A numerical procedure has been used for the prediction of Seebeck coefficient a crystalline material based on its electronic band structure with goal testing this approach simple polymers polythiophene and polyaminosquaraine. The investigation several representative materials, including solids $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Zn}}_{4}{\mathrm{Sb}}_{3}$ $\mathrm{Au}{\mathrm{In}}_{2}$ these polymers, under ambient or external pressure conditions, indicates that coefficients can...

In a quest for thermoelectric polymeric materials novel polycarbazole and polyindolocarbazole derivatives were synthesized. Alkyl side chains on the carbazole cycle different (alkyl or benzoyl) nitrogen atom of backbone unit introduced. Optical, electrochemical, electrical, properties investigated these polymers two poly(diindolocarbazole)s. Band structure calculations used to predict which might be promising as materials. The best combination Seebeck coefficient conductivity (power factor)...

A new ruthenium complex, [Ru(bpy)2dppz-idzo](2+) (bpy = 2,2'-bipyridine, dppz-idzo dipyrido-[3,2-a:2',3'-c] phenazine-imidazolone), was synthesized and characterized. The luminescent titrations showed that the Ru-complex exhibited an outstanding "light switch" effect with emission enhancement factor of about 300 in presence G-quadruplex DNA a K(+) solution. This remarkable behavior can even be observed by naked eye under irradiation UV light. To get insight into mechanism, quantum-chemical...

Herein, we report a new strategy for developing an on-off-on molecular "light switch" by utilizing the pH value to control "conformational of G-quadruplex DNA. A novel ruthenium(II) complex with emission enhancement factor 150 was synthesized and introduced detect switch naked eye. The can be repeatedly cycled off on through addition H(+) OH(-), respectively. conformational transitions DNA in K(+) solution at different values acidic region were evidenced circular dichroism fluorescence...

High-resolution core-level and valence-band x-ray photoelectron spectra (XPS) of the nonconductor silicates, quartz, two olivines (${[\mathrm{Mg},\mathrm{Fe}]}_{2}\mathrm{Si}{\mathrm{O}}_{4}$, Mg rich Fe rich) have been obtained with Kratos magnetic confinement charge compensation system which minimizes differential broadening. Observed total linewidths are about $1.3\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ for several peaks in these spectra, much narrower than previously obtained. The quartz...

The heterogeneous hydrogenation of α,β-unsaturated compounds requires understanding the structure–activity relationship metallic catalysts in consideration solvent-mediated processes. In this work, a CoAl hydrotalcites (CoAl-HTs)-supported Pt nanoparticle catalyst is employed to study effect solvent water and HTs interlayer on aqueous-phase selective cinnamaldehyde (CALD). Pt/Co2Al1-HTs displays 5075 h–1 specific reaction rate 89% C═O selectivity at 80 °C under 20 bar H2. Combined results...

Abstract Broad-leaved trees are widely distributed from tropical to temperate zones in China, reference collections of phytoliths these taxa crucial for the precise reconstruction paleoenvironments and study early plant resource exploitation. However, not much has been published on produced by modern broad-leaved trees. In this study, we collected samples 110 species that cover common Northern Southern extracted leaves, twigs fruits, order investigate types production species. We found only...

Urban agglomeration is an advanced spatial form of integrating cities, resulting from the global urbanization recent decades. Understanding spatiotemporal patterns and evolution great importance for improving urban management. This study used continuous time-series NTL data 2000 to 2018 combined with land-use images investigate in three most developed agglomerations China over past two decades: Beijing–Tianjin–Hebei (BTH), Yangtze River Delta (YRD), Guangdong–Hong Kong–Macao Greater Bay Area...

The electronic structure of the (Pb,Sn)Te alloy displays so-called ``band inversion'' between its two end members, PbTe and SnTe. Although structures these members have been extensively studied by first-principles calculations, there no reports calculations evolution band gap with composition. We systematically using within generalized gradient approximation investigated effects compositional disorder. By taking into account local disorder, we show that calculated dependence on composition...

Inhibition of anomalous aggregation tau protein would be an attractive therapeutic target for Alzheimer's disease (AD). In this study, tannic acid (TA), a polymeric plant polyphenol, and its monomer, gallic (GA), were introduced as the references to afford molecular framework that integrates binding properties inhibitory effects. Using thioflavin S fluorescence assay electron microscopy, we demonstrated TA could competently inhibit in vitro peptide R3, corresponding third repeat unit...

We report a new G-quadruplex DNA "light switch", where the light switch can be cycled on and off through successive introduction of [Fe(CN)6]4− ions.

Abstract Polymorphic DNA G‐quadruplex recognition has attracted great interest in recent years. The strong binding affinity and potential enantioselectivity of chiral [Ru(bpy) 2 (L)] 2+ (L=dipyrido[3,2‐a:2′,3′‐c]phenazine, dppz‐10,11‐imidazolone; bpy=2,2′‐bipyridine) prompted this investigation as to whether the two enantiomers, Δ Λ, can show different effects on diverse structures with a range parallel, antiparallel mixed parallel/antiparallel G‐quadruplexes. These studies provide striking...

Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, electronic structures and magnetic properties has been studied systematically. We have found that, in terms of equilibrium lattice constants, are half-metallic ferrimagnets, which can sustain high spin polarization under a very large amount distortions. The gap originates from t1u-t2g splitting instead eu-t1u splitting. total moments 3μB per unit cell for...

Phytoliths in the inflorescence of Poaceae plants can be high taxonomic value some archaeological contexts and provide insight into plant taxonomy crop domestication processes. In this study, phytoliths every bract 38 common Panicoideae weeds minor crops China were studied. Based on dissection different bracts using a treatment that retained anatomical position, observations types distribution described detail. We found INTERDIGITATING, BLOCKY AMOEBOID, RECTANGULAR DENTATE, ELONGATE...

Abstract Background Panax notoginseng triol saponins (PTS) has been used clinically for ischemic stroke therapy (IST) in China more than 17 years due to its anti-platelet aggregation and neuro-protective effects, but mechanism of action is not fully understand. In this study, aggregation-related protein analysis computer simulations drug-protein binding interactions were performed explore the effects PTS against an ischemia reperfusion model. Methods Three oral doses administered a model...

Self-powered photodetectors have the advantages of high sensitivity, sustainability, and small size become a research hotspot in advanced optoelectronic systems. However, low output photocurrent density seriously hinders practical application ferroelectric self-powered photodetectors. Herein, high-efficiency photoelectric detection performance Bi1-xHoxFeO3 photodetector is realized by doping Ho. The responsivity (R) detectivity (D*) can reach 0.0159 A/W 1.94 × 1011 Jones under monochromatic...