Materials Literature
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We characterize the structural and electronic changes during the photoinduced enol-keto tautomerization of 2-(2'-hydroxyphenyl)-benzothiazole (HBT) in a nonpolar solvent (tetrachloroethene). We quantify the redistribution of electronic charge and intramolecular proton translocation in real time by combining UV-pump/IR…
Establishing the strength of the electron-phonon interaction, which plays an important role in superconductivity, has proven difficult with current experimental and theoretical techniques. Theorists now propose a reliable first-principles method and also use it to explain the extraordinarily high superconducting tempe…
In this article we present an up-to-date overview of the potential biomedical applications of sodium magnetic resonance imaging (MRI) in vivo. Sodium MRI is a subject of increasing interest in translational imaging research as it can give some direct and quantitative biochemical information on the tissue viability, ce…
The adsorption of methyl orange (MO) from aqueous solutions on protonated cross-linked chitosan was studied in a batch system. The results showed that the adsorption of MO onto protonated cross-linked chitosan was affected significantly by initial MO concentration, adsorbent dosage, adsorption temperature, and contact…
Visible-light-responsive α–β phase heterojunction on Bi2O3 nanowire photocatalysts were prepared via a facile in situ hydrothermal process in assistance with the post-heat treatment route. The as-prepared samples were characterized by X-ray diffraction (XRD), electron microscope (EM), Brunauer–Emmett–Teller analysis (…
The ability of proteins to establish highly selective interactions with a variety of (macro)molecular partners is a crucial prerequisite to the realization of their biological functions. The availability of computational tools to evaluate the impact of mutations on protein-protein binding can therefore be valuable in…
: Similarity-search methods using molecular fingerprints are an important tool for ligand-based virtual screening. A huge variety of fingerprints exist and their performance, usually assessed in retrospective benchmarking studies using data sets with known actives and known or assumed inactives, depends largely on the…
MoS 2 /CdS p-n heterojunction films with high photoelectrochemical activity for H 2 evolution under visible light were successfully prepared by electrodeposition followed by chemical bath deposition. The films were characterized by X-ray diffraction, scanning electron microscopy, UV–visible absorption, X-ray photoemis…
To produce an anion-conductive and durable polymer electrolyte for alkaline fuel cell applications, a series of quaternized poly(2,6-dimethyl phenylene oxide)s containing long alkyl side chains pendant to the nitrogen-centered cation were synthesized using a Menshutkin reaction to form comb-shaped structures. The pend…
Trabajo presentado en el 5th Serbian-Croatian-Slovenian Symposium on Zeolites, celebrado en Zlatibor (Serbia) del 30 de mayo al 2 de junio de 2013.
We perform a systematic study on the geometry, stability, nature of bonding, and potential energy surface of low-lying isomers of planar and cyclic BnN2 (n = 1−6) at the CCSD(T)/6-311+G(d)//B3LYP/6-311+G(d) level. BnN2 (n = 2−4) clusters are structurally similar to pure boron clusters. The evolution of the binding ene…
Abstract To correlate the mechanical properties with the crumb structure of bread, a simple and objective method of measuring air bubbles of crumb samples was developed using an image scanner and digital image processing. Four images of the sample scanned in four orthogonal directions were aligned and combined to obta…
Functional textiles of far infrared emissivity and electromagnetic shielding are attracting increasing attention, thus in this research we fabricated the bamboo charcoal/metal complex yarns with stainless steel wires or copper wires as the core yarn and bamboo charcoal polyester textured yarn as the wrapped yarn, usin…
First-principles-based effective Hamiltonian molecular dynamics simulations are performed to investigate GHz-THz dynamical properties of bulk and epitaxially strained film made of SrTiO3 near room temperature. Our simulations confirm the huge dielectric tunability recently observed in films. Moreover, universal phenom…
We studied formation and structural characteristics of charge-transfer solids of 9- n -butylguanine ( BuG ) with fluorinated tetracyanoquinodimethane derivatives (F n TCNQ, n = 4, 2, and 1). Complex formation in a methanol (MeOH)-containing solvent generated two types of salts composed of either a methoxy-substituted…
Thermal annealing was used for the bottom-up fabrication of morphologically controlled gold-block-copolymer (Au-BC) nanocomposites. Three different blends formed by polystyrene (PS) homopolymer and PS-coated gold nanoparticles (PSSH@Au) were used as modifiers of asymmetric polystyrene-b-polymethylmethacrylate (PS-b-PM…
Abstract As an interdisciplinary field, tissue engineering (TE) aims to regenerate tissues by combining the principles of cell biology, material science, and biomedical engineering. Nanotechnology creates new materials that might enable further tissue-engineering applications. In this context, the introduction of nano…
Previous researches on solvent-dependent polymer systems mainly focus on amphiphilic invertible polymers (AIPs), which are capable of forming solvent-dependent micellar or inverse micellar assemblies. However, polymer particles that are invertible in response to solvent polarity are almost unexplored. In this paper, w…
The electronic structure of Fe-based quaternary Heusler compounds Fe 2 CoZ (Z=Ga, Ge) is calculated by first-principles density functional theory. Structural optimization is performed for two possible structures: Hg 2 CuTi-type and Cu 2 MnAl-type structures of Fe 2 CoZ. We found that Hg 2 CuTi-type structure is energe…
Abstract Balance solubility products and enthalpy of formation for NbC 0.75 , NbC 0.85 , NbC 0.88 , NbC and NbN in oriented silicon steels were calculated and compared qualitatively. Meanwhile, the mixing enthalpies of these five Nb compounds were calculated based on Miedema Model. The results show that the solubility…