We have developed a three-dimensional pharmacophore model for the human immunodeficiency virus type I (HIV-1) integrase (IN) from diketoacids (DKAs) inhibitors using the genetic al rithm similarity program (GASP). For the selected training set, relia...

A Pd catalyst supported by single-walled carbon nanotubes (SWNTs) was prepared by a redox reaction between SWNTs and PdCl2 solution. The supported catalyst was characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray ph...

SAPO-5 molecular sieves were synthesized using high pressure microwave radiation and at pH=4.5-5.0. Effects of silica/alumina (Si/Al) molar ratios of the initial reaction sol-gel on the aspect ratio (c/a) of resulting crystal particles and the toluen...

The electrochemical corrosion behaviors of indiumtin oxide (ITO) films were investigated by electrochemical methods in sodium hydroxide solutions. A cyclic voltammetric study of ITO films using both anodic and cathodic polarization was undertaken. Tr...

Sn-Sb-Mn/ceramic particle electrodes were prepared by a thermal decomposition technique. The morphology, crystal phase composition, BET surface area and pore size distribution of the electrodes were characterized by means of scanning electron microsc...

Critical compositions and critical temperatures of (2,6-dimethylpiperidine+water) and (2,6-dimethylpiperidine+heavy water) were determined. Coexistence curves of (T-n) (T is temperature and n is refractive index) for two systems were determined by th...

The effect of electrolytes NaBr, NaCl, KCl and ethanol on the interaction between DNA and the Gemini surfactant has been investigated with a fluorescence probe and the zeta potential. The micelle-like structure of the surfactant induced by DNA appear...

CeO2-ZrO2-La2O3/Al2O3 (CZLA) was prepared by pretreatment with ultrasonic vibrations and Pd three-way-catalysts (TWCs) were then synthesized. Supports were characterized using Brunauer-Emmett-Teller(BET) and X-ray diffraction (XRD). Pd catalysts were...

A Ni-W/ZrO2 composite coating was prepared by electrodeposition from a Ni-W bath containing zirconia solid particles suspended in an electrolyte solution by stirring. Results showed that the presence of zirconia particles influenced the electrodeposi...

Ground and excited state structures of several poly(p-phenylenevinylene) (PPV) oli mers that contain a biphenyl bridge were fully optimized by density functional theory (DFT) and the configuration interaction singles (CIS) method, respectively. The m...

The reaction pathway of methanol decomposition (CH3OH(s)→CH3O(s)+H(s)→CH2O(s)+2H(s)→CHO(s)+3H(s)→CO(s)+4H(s)) on Pd(111) surfaces was studied using density functional theory (DFT). Geometries of reactants, intermediates, transition states and product...

The effects of super gravity field (super gravity coefficient and working direction) on the electrodeposition process of Pb (underpotential deposition, bulk deposition and hydrogen evolution reaction) were investigated by cyclic voltammetry (CV), lin...

Molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) approaches were used to characterize the binding features of two different series of maleimide glycogen synthase kinase-3β(GSK-3β) inhibitors, 3-(indol-3-y...

The moisture and temperature plane of a drug was determined based on the dispersive principle of uniform design. Then, kinetic parameters were obtained by a single time point experiment. The stability of aspirin, as a solid state model, was investiga...

The thermal stability of lithium difluoro(axalato)borate (LiODFB) was analyzed by thermal gravimetric-differential thermal analysis (TG-DTA). The electrochemical performance and interfacial characteristics of the LiODFB/ethylene carbonate (EC)+dimeth...

Coexistence curves of (T-n) (T and n are temperature and refractive index, respectively) for {N,N-dimethylaccetamide(DMA)/sodiumbis(2-ethylhexyl)sulfosuccinate(AOT)/n-octane} nonaqueousmicroemulsion systems with various molar ratios ωs of DMA to AOT ...

Electronic structures of nitrogen(N)/fluorine (F)-doped and N-F-codoped TiO2 anatase (101) surfaces were investigated by density functional theory (DFT) plane-wave pseudopotential method. Since DFT calculations performed on transition metal oxides al...

The weight lossmethod, electrochemical impedance spectroscopy (EIS) and surface analysis methods were employed to investigate the corrosion behavior of steel A3 under the combined effect of Streptomyces and Nocardia sp. Results showed that the combin...

Global minimum of (H2O)11 obtained fromfive empirical water models (SPC/E, TIP3P, TIP4P, POL3 and TIM2-F) and the ab initio method are different and controversial. We studied properties of nine low-energy isomers of (H2O)11 with the accurate ab initi...

We studied the dynamical stereochemistry of the He+H+2 (v=0-2, j=0)→HeH++Hreactions using the quasi-classical trajectory (QCT) method on a PPA surface (Palmieri, P. ; Puzzarini, C.; Aquilanti, V. Mol. Phys., 2000, 98: 1835). Results indicate that the...

To study the thermodynamic hydrogen isotopic effect in Mg2NiQ4 (Q=H, D, T), a calculation based on first-principles and pseudo-potential plain waves combined with density function theory to determine the phonon dispersion properties of Mg2NiQ6 (Q=H, ...

Density functional theory (DFT) in periodic DMol3 programwas employed to investigate the sensitization mechanismof tris(8-hydroxyquinoline-5-carboxylic acid)iron (III) on TiO2 anatase (101) surface. This sensitizer possesses a very small HOMO(highest...

The predominance diagram of dissolved species and a Pourbaix diagram of the V-H2O system with a high vanadium concentration were studied at 25 ℃ by a concentration comparison method. The concentration of dissolved species, borderlines for liquid phas...

We investigated the performance of yellow-green organic light-emitting devices (OLEDs) based on a novel material (E)-2-(2-(9-ethyl-9H-carbazol-3-yl)vinyl) quinolato-zinc (CzHQZn) with an emitting/hole-transporting layer as an acceptor. These devices ...

Molecular modeling techniques were employed to investigate the selective adsorption mechanism of NaCl with collector dodecylmorpholine(DMP) in halite-carnallite reverse flotation system. Adsorption models of DMP on halite and carnallite surfaces were...

We immobilized colloidal crystals of charged particles in a poly (acrylamide) matrix by photoinduced polymerization. A reflection spectrum and Kossel-line diffraction were employed to trace and compare changes in the colloidal crystal structure befor...

Using porous anodic alumina (PAA) as the template, we fabricated a highly ordered array of magnetic metal nickel nanotubes by adding the tri-block copolymer F127 (EO108PO69EO108, EO: ethylene oxide, PO: propylene oxide) in a common electrolyte soluti...

Hexanitrohexaazaisowurtzitane (HNIW) particles were heated isothermally at (204.0±0.5), (208.0±0.5), (212.0±0.5), and (216.0±0.5) ℃for 10, 20, 30, 40, 50, and 60 min under (2.0±0.1) MPa pressure in an ar n atmosphere. Residues obtained at (208.0±0.5)...

To improve the charge/discharge cycle stability of a nanostructured manganese dioxide electrode for supercapacitor applications, a series of nano-MnO2/carbon nanotube (CNT) hybrid electrode materials with different mass fractions of CNTs were prepare...

Non-equilibrium molecular dynamic simulations have been carried out to study the Poiseuille flow of a mixture of gases in nanochannels. Results reveal that the chemical composition of these mixtures and their physical structures are not uniform. Hydr...

The effect of specific adsorption of anions and the surface structure of a Pt(111) electrode on the kinetics of dissociative adsorption of ethylene glycol (EG) was studied using cyclic voltammetry and a programmed potential step technique. Quantitati...

We report a novel synthetic route for the preparation of the Li2FeSiO4 cathode material by microwave processing. The Li2FeSiO4 material was synthesized using mechanical ball-milling and subsequent microwave processing. The prepared samples were chara...

Bulk samples of a p-type Ca2.9M0.1Co4O9(M=Ag, La, Ba) oxide composite were fabricated by a nitric acid sol-gel and a spark plasma sintering method. X-ray diffraction (XRD) analyses showed a single phase for the samples. The orientation of polycrystal...

Mesoporous TiO2 was synthesized by hydrothermal treatment of titanic acid hydrate (H2Ti2O5·xH2O) from potassium titanate (K2Ti2O5) via ion-exchange and glucose in aqueous solution at 220 ℃, followed by a posttreatment in the presence of air at 520 ℃....

This review article briefly discusses the use of AuCl(oleylamine) complex as a precursor in the facile synthesis of ld nanostructures with controlled morphologies. By controlling the solvent, the added metal nanoparticles, and the reaction temperatu...