Materials Literature
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Deprotonation of polycarboxylic acids induces the self-assembly of terpyridylplatinum(II) complexes (see picture) and triggers remarkable changes in the UV/Vis spectra and emission intensities. The changes in the electronic spectra arise from metal-metal-to-ligand charge transfer transitions resulting from the aggrega…
With the aim of developing a computationally inexpensive method for modeling the high-temperature reaction dynamics of transition metal catalyzed reactions we have developed a ReaxFF reactive force field in which the parameters are fitted to a substantial quantum mechanics (QM) training set, containing full reaction p…
Cytotoxicity of CdSe and CdSe/ZnS nanoparticles has been investigated for different surface modifications such as coating with mercaptopropionic acid, silanization, and polymer coating. For all cases, quantitative values for the onset of cytotoxic effects in serum-free culture media are given. These values are correla…
A phosphor material, Y1-xEuxCa4O(BO3)3 (0⩽x⩽1) film, was fabricated on SiO2 substrates by the combinatorial laser molecular-beam epitaxy method. Photoluminescence (PL) and PL decay were measured for this film library to identify the optimum composition as well as to determine the luminescence mechanism. Results showed…
In this paper, we propose a hybrid method of molecular dynamics (MD) and Monte Carlo (MC) for the simulation of thin film growth with electrodeposition. In this method, we simulate the dynamics of particles by the MD method, while the reactions of the deposition are realized by the MC method. Two reactions are taken i…
Stoßinduzierte Dissoziation (CID) von Silber-Aminosäure-Clustern führt zur Bildung des Silberhydridclusters [Ag4H]+, der die C-C-Kupplung von Allylbromid vermittelt (siehe Schema). Nach energieaufgelösten CID-Experimenten ist das Produkt 1,5-Hexadien, und es sind Analogien zwischen der Chemie der Cluster und der von S…
To study the pressure-induced changes of $\mathrm{Hf}{\mathrm{V}}_{2}{\mathrm{O}}_{7}$, energy dispersive synchrotron-based x-ray diffraction and Raman spectroscopy were performed up to $41.7\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$ and $59\phantom{\rule{0.3em}{0ex}}\mathrm{GPa}$, respectively. X-ray diffraction indica…
Abstract Summary: Assemblies of oppositely charged L ‐lysine/carboxylic acid functionalized polyphenylene dendrimers and hybrid multilayers of L ‐lysine dendrimers/colloidal gold nanocrystals were fabricated as alternate multilayers on 3‐mercaptopropionic acid coated gold surfaces via layer‐by‐layer deposition. The fa…
We investigated orbital ordering states in the vicinity of the Mott transition in $R\mathrm{Ti}{\mathrm{O}}_{3}$ and $\mathrm{La}\mathrm{Ti}{\mathrm{O}}_{3.02}$ ($R=\mathrm{Gd}$,Sm,Nd,La) using resonant x-ray scattering (RXS) at the $1s\ensuremath{\rightarrow}3d$ transition energy of the $K$ absorption edge of Ti. We…
The one-orbital double exchange model is studied using the METROPOLIS Monte Carlo method and the microscopic resistor network. The phase competition and percolation are displayed microscopically. As far as the resistivity is concerned, the metal–insulator transition is described by the competition between a fraction p…
We synthesized nanotubular poly(diphenylamine) (PDPA) by confining PDPA in the channels of MCM-41 (with a possibility of tuning the pore size). A two-stage synthesis, comprised of adsorption of diphenylamine (DPA) in the channels of MCM and subsequent oxidative polymerization to form PDPA, was employed. Adsorption of…
A self-polymerizable AB 2 monomer, 2,3-bis(4-hydroxyphenyl)-6-fluoroquinoxaline, and an A 2 B monomer, 2,3-bis(4-fluorophenyl)-6-(4-hydroxyphenoxy)quinoxaline, were prepared and polymerized to afford phenol-terminated and aryl fluoride terminated, hyperbranched polyphenylquinoxalines ( HPPQ s), respectively. MALDI−TOF…
Nd-doped Bi4Ti3O12 thin films, (Bi3.25Nd0.85)4Ti3O12, of layered perovskite structure were synthesized by rf sputtering, followed by postannealing at 600–700°C. They show enhanced ferroelectricity with rising postannealing temperature in the range of 650–750°C. When annealed at 700°C, a remanent polarization 2Pr of 25…
Abstract A carbothermal method combined with CVD has been developed to synthesize ZnS nanowires and their self‐assemblies at low temperatures. In this process, active carbon serves as reductant to react with sulfur, which then goes on to form ZnS nanowires. X‐ray diffraction and X‐ray photoelectron spectroscopy studie…
Resonance Raman spectra of porphyrins are computed with DFT/CIS methodology to monitor out-of-plane distortions. A framework is established for assessing protein-induced distortion of porphyrin bound to a ferrochealatase antibody. Tests on undistorted porphyrins give good agreement with the experimental intensity patt…
The efficacy of binary cancer therapies such as BNCT and PDT depends critically on the subcellular localization site of the sensitizer. This work presents the synthesis and plasma lipoprotein binding properties of the first reported binary conjugate of a boronated porphyrin with a peptide nuclear localization sequence…
Zinc oxide flowers composed of either branched spindles or prismatic whiskers with flat ends have been synthesized by hydrothermal treatment of Zn 3 (OH) 2 V 2 O 7 ·H 2 O nanosheets in sodium hydroxide aqueous solution at 120 °C. The influence of basicity, temperature, and reaction time on the formation of such struct…
La armadura, añadida a las uniones fuertemente soldadas, mejora considerablemente las características de la unión, es decir, su dureza, tenacidad y resistencia frente a la formación y propagación de la grieta separada. Se puede alcanzar dicho resultado solamente si el alambre de la armadura tiene la forma apropiada, e…
The magnetic properties of MnZn ferrites are affected by the plasma spray process. It is found that improvements can be made by annealing the ferrite films at 500°C–800°C. The annealing induced magnetic property changes are studied by neutron diffraction and ferromagnetic resonance techniques. The increase of the satu…
Comprehension of short- and medium-range order of phosphate glasses is a topic of interest, due to the close relation between network structure and mechanical, thermal, and optical properties. In this work, the short-range structure of glasses (1 - x)Ca(PO(3))(2).xAl(PO(3))(3) with 0 < or = x < or = 0.47 was studied u…