A series of novel Fe-Mn mixed-oxide catalysts were prepared by a sol-gel method. X-ray diffraction (XRD) was used to characterize the active phase and the effects of the n(Fe)/(n(Fe)+n(Mn) molar ratio as well as the calcination temperature on the catalytic properties were investigated. This catalytic system had od selective catalytic reduction (SCR) properties for NOx by ammonia at low temperatures (80-220 ℃). We achieved 90.6% conversion of NOx with 100% selectivity of N2 on an Fe(0.4)-MnOx mixed oxide (the molar ratio of n(Fe)/(n(Fe)+n(Mn))=0.4 and calcined at 500 ℃) at 80 ℃ with a space velocity of 30000 h-1. XRD characterization results showed that a new Fe3Mn3O8 phase was generated for Fe-MnOx. The oxidation activity of NO to NO2 by O2 on these Fe-MnOx catalysts suggested that the existence of Fe3Mn3O8 was beneficial for an increased oxidation rate of NO to NO2, which improved the activity of low-temperature SCR.

Resonance Raman spectrum results from the study of silica zeolites that contain transition metals by density functional theory (DFT) calculations were extended successfully to an aluminum phosphate zeolite system. Based on the study of the resonance Raman spectrum of Fe-ZSM-5 and DFT calculations of Fe-AlPO4-5, we predicted the presence of four vibrational bands at 1190, 1130, 1000-1050 and 600 cm-1 in the resonance Raman spectrum of Fe-AlPO4-5. Experimentally those four bands were found at 1210, 1130, 1050, and 630 cm-1 in the Raman spectrum of Fe-AlPO4-5, excited by a 244 nmlaser, and were assigned to the framework Fe species. The resonance Raman spectrum of Fe-AlPO4-5 is similar to that of the Fe-ZSM-5 zeolite since both zeolites have similar tetrahedrally coordinated Fe species in the framework. However, the vibrational frequencies of Fe-AlPO4-5 are higher than those of Fe-ZSM-5 because of the higher force constant of oxygen in Al—O—P than in Si—O—Si. Furthermore, the effect of the electrostatic attraction between the PO4 tetrahedron and the AlO4 tetrahedron is found to be important to the vibrational frequencies.

Porous Cu was fabricated by electrodeposition through a kinetic template of hydrogen bubbles. The product was subsequently annealed to increase its structural stability. The Cu-Sn alloy was then electrodeposited onto porous Cu which served as a current collector. X-ray diffraction (XRD) studies ascertained that the composition of the Cu-Sn alloy was Cu6Sn5 and scanning electron microscopy (SEM) investigations showed a three-dimensional (3D) porous structure of the electrode. The first charge/discharge capacities of the Cu6Sn5 alloy electrode were measured respectively at 735 and 571 mAh·g-1, and a od retention of the capacities has been determined. Interfacial properties of the Cu6Sn5 alloy electrode in a commercial electrolyte were also studied by electrochemical impedance spectroscopy (EIS).

Cerium and silica co-doped nanoscale TiO2 particles were synthesized froma complex compound system of tetrabutyl titanate (TBT), tetraethyl orthosilicate (TEOS) and cerium nitrate hexahydrate (CNH) at 140 ℃. The reaction was carried out in a Teflon-lined steel autoclave with water as the solvent using a sol-gel-hydrothermal method. The obtained materials were characterized by X-ray diffraction, nitrogen adsorption, transmission electron microscopy, UV-visible diffuse reflectance spectroscopy, Fourier transform infrared spectroscopy as well as X-ray photoelectron spectroscopy. We found that all materials were in the anatase phase, even those calcined at 600 ℃, and that the samples possessed large surface areas. Furthermore, Si and Ce were successfully doped into the bulk TiO2. The photocatalytic activity of the doped material was determined by the degradation of Rhodamine B (RB) using visible light irradiation. Results showed that both Ce-doped TiO2 and Ce-Si co-doped TiO2 had better visible photoactivity than pure TiO2. These particles were all prepared using the same conditions. The highest photocatalytic activity for these samples was obtained using Ce/Ti and Si/Ti molar ratios of 0.010 and 0.10, respectively. These ratios are then considered to be the optimal doping dosages.

The surface tension and critical micelle concentration of poly(dimethylsiloxane)ethoxylate/propoxylate (PSEP) were determined. The effects of temperature and three different inorganic salts on micellization were also investigated. We found that the surface activity of the PSEP solution was enhanced by adding NaCl, NaBr, and CaCl2. The enthalpy-entropy plots of PSEP micelle formation in aqueous solution with various salts exhibited excellent linearity, meaning that enthalpy/entropy compensation existed in these systems.

A method to improve the cycling performance of LiCo1/3Ni1/3Mn1/3O2 in lithium-ion batteries by coating with TiO2 using an in-situ dipping and hydrolyzing method was presented in this work. The effect of the TiO2 coating on the structure and electrochemical properties of LiCo1/3Ni1/3Mn1/3O2 was investigated using X-ray diffraction (XRD), electrochemical impedance spectroscopy (EIS), inductively coupled plasma-optical emission spectroscopy (ICP-OES), and galvanostatic charge/discharge testing. TiO2 forms a layer on the surface of LiCo1/3Ni1/3Mn1/3O2 without destroying the structure of the core material. The TiO2-coated LiCo1/3Ni1/3Mn1/3O2 possesses better rate capability and cyclability than the uncoated material. The capacity of the TiO2-coated material at 5.0C (1.0C=160 mA·g-1) reaches 66.0% of that achieved at 0.2C, while the capacity of the uncoated LiCo1/3Ni1/3Mn1/3O2 obtains a value of only 31.5%. The rate of capacity retention after 12 cycles at 2.0C for the coated sample is about 100%, which is much better than that of the uncoated material (94.4%). EIS shows that the reason for this improvement in the capacity of the coated material is the enhanced interface stability during cycling. XRD and ICP-OES tests taken after cycling indicate that the TiO2-coating can enhance the structural stability of LiCo1/3Ni1/3Mn1/3O2.

In this paper, we illustrate the significant role of structural water in GSK-3βusing a dynamic simulation. We find that without structural water, the adenine moiety of ATP will drift from its correct position and prevent the formation of a H-bonding network. Conserved Lys85 can only form one H-bond with ATP and the in-line phosphoryl transfer mechanism would probably be destroyed. Glu97 and Lys85 are removed from ATP and the side chain of Arg96 will turn away, which can prevent substrate binding.

The exact Kelvin equation is deduced from the equilibrium condition of liquid drops. It is easily translated into the classical macroscale expression. The relationship between surface tension and curvature radius is a key point in microscale. Use of the Tolman equation allows us to obtain formulae for incompressible liquid drops and this relates the curvature radius to saturation vapor pressure, vapor density, and vapor molar volume. The Kelvin equation for a compressible liquid is also given while the compression coefficient and the Tolman length are introduced into the expression.

Cyclin-dependent kinases (CDKs) have appeared as important anti-tumor targets over the years. Given that large numbers of kinases share conserved ATP binding pockets, the identification of a particular CDK inhibitor is currently under active investigation. This study was concerned with the design of CDK inhibitors with enhanced inhibitory potencies and subtype specificity. Specifically, CDK2-QSAR(quantitative structure-activity relationship) and CDK4-QSSR(quantitative structure-selectivity relationship) CoMFA(comparative molecular field analysis) studies were carried out on indolocarbazole derivatives as CDK inhibitors. The developed models have a cross validated correlation co-efficient q2 of 0.722 and 0.703 and a non-cross validated correlation co-efficient r2 of 0.977 and 0.946, respectively, which thus show a great predictive capability. These models suggested that side chain substituents of R5 and R6 of indolocarbazoles are expected to improve the selectivity of the molecules. CoMFA contour maps and the presumed binding modes provide an interpretable explanation of selectivity and this will guide further research.

The geometries and IR frequencies of uranyl complexes were calculated by B3LYP method in density
functional theory (DFT) using the relative effective core potential (RECP) on uraniumand 6-31+G(d) basis set on other elements. Both gaseous and aqueous phases were considered and conductor-like polarized continuum model(CPCM) was used to consider the solvation effect of water. Ligands investigated in the present paper were F-, CO2-3, and NO-3. A linear correlation between the frequency of the O=U=O symmetrical stretching vibration and the number (n) of ligands was established for the above-mentioned ligands according to the following two equations: νs=-Agasn+983 and νs=-Aaqn+821, where Agas and Aaq are characteristic coefficients that represent the shift in vibrational frequency for the addition of each ligand to the uranyl center. Results obtained for F- fit the equations with Agas=53 cm-1 and Aaq=11 cm-1; CO2-3 with Agas=85 cm-1 and Aaq=19 cm-1; NO-3 with Agas=48 cm-1 and Aaq=-10 cm-1. The value of Aaq was found to correspond to the experimental results.

Geometries of eight A3-type corroles bearing different substituents were optimized and their nuclear magnetic resonance(NMR) propertieswere also calculated using density functional theory (DFT). Geometry optimization results showed that the NH tautomerization of 5,10,15-tris(phenyl)corrole is accompanied by the twisting of its phenyl groups. Although the total energies of both corrole NH tautomers are similar, the Boltzmann distribution probabilities of the A and B tautomers are significantly different. It is also dependent on the meso-substituents. Boltzman statistic averaging should thus be used to evaluate the 1H-NMR of corrole. NMR calculations performed at B3LYP/6-311+G (2d,p)//B3LYP/6-31G(d,p) level may give reasonable 1H-NMR chemical shifts for the corrole. β-H chemical shifts were proportional to the Hammett constants σ+P of the substituents. Furthermore, because of the low symmetry of corrole, the substituents exerted a different effect on the NMR of β-protons at different positions. The order of 1H-NMR chemical shifts for different β-H is quite sensitive to the nature of meso-substituents. β1H-NMR is determined by the electronic effect of substituents and the geometrical structure of the corrole.

The impact of introducing cyanoethy groups in aromatic amines on structure, charge transfer, frontier orbital energy and composition, as well as electronic absorption spectra was investigated in this work. Theoretical studies of aniline, p-chloroaniline, p-toluidine, and cyanoethy derivatives were carried out at density functional theory (DFT) B3LYP/6-31G* and B3LYP/6-311+G* levels to obtain optimized geometrical structures. Time-dependent density functional theory was applied to calculate the first excited state electronic transition energy and maximum absorption wavelength λmax. Our results indicate that the introduction of a cyanoethy group has limited effect on the composition of frontier orbitals. The main absorption spectrum originates from the featured π→π* electronic transition. The predicted spectra agree well with the available experimental findings.

Using triethylamine as a template and acetic acid as a complexing agent for ferric iron, three analcimes with different iron concentrations were synthesized by a hydrothermal synthesis method according to the following procedure: a mixture with mole ratios of n(SiO2):n(Al2O3):n(Na2O):n(Fe3+):n(H2O)=2.3:1:3.9:(0.02, 0.04, 0.08):185 was prepared and stirred for 5 h at roomtemperature and then crystallized for 60 h at 170 ℃ in a stainless steel reaction pot. To address the problem of powdered zeolite separation from the disposed solution, a series of magnetic zeolites were synthesized by deoxidizing the iron-doped analcimes at 700 ℃. The crystalline structure was characterized by X-ray diffraction (XRD), Fourier transform-infrared (FT-IR) spectroscopy, and scanning electron microscope (SEM). Results suggested that iron-doped analcimes had an equivalent structure to pure analcime but that the structure of magnetic zeolites was different. Their adsorption to fluorinion and lead ions in water was studied and it was found that iron-doped analcimes and magnetic analcimes showed no promoting effect on adsorption of these ions.

Two kinds of imidazoline inhibitors with different hydrophilic groups, i.e. hydroxyethyl imidazoline (HEI-11) and aminoethyl imidazoline (AEI-11), were used for resisting CO2 corrosion of N80 steel in single liquid phase and liquid/particle two-phase flow. Inhibition performance of these imidazoline inhibitors for CO2 corrosion of N80 in 3% (w) NaCl solution was investigated using polarization curve and electrochemical impedance spectroscopy under static and flow conditions. The results showed that the inhibition efficiency under both static and flow conditions increased according to the following: HEI-11>AEI-11. The inhibition performance of both inhibitors was severely degraded by single liquid phase and liquid/particle two-phase flowat5m·s-1. Additionally, quantumchemical calculation was carried out to correlate the inhibition performance of both inhibitors with their chemical structures and to explain the inhibition mechanism. The theoretical calculation was in od agreement with experimental results.

Platinum-hydrogen tungsten bronze (Pt-HxWO3) was prepared on a glassy carbon electrode by cyclic
voltammetry and its composition, morphology, structure, and activity towards methanol oxidation were characterized by scanning electron microscope (SEM), Raman spectrum, and cyclic voltammetry. Results show that Pt-HxWO3 has better activity toward methanol oxidation than pure platinum(Pt) prepared under the same conditions. When the atomic ratio of Pt toWin the solution for the Pt-HxWO3 preparation is 1:8, the atomic ratio of Pt toWin the prepared Pt-HxWO3 is 4:1. This catalyst has the best activity for methanol oxidation. The peak current for methanol oxidation on this catalyst is 1.7 times that on Pt. The better catalytic activity of Pt-HxWO3 results from its better resistance to toxic CO than Pt because the CO oxidation on Pt-HxWO3 is 50 mV more negative than the case on Pt.

Single crystal Cd1-xZnxS nanowires were directly synthesized by a simple chemical vapor deposition process using ZnS, CdS, and C powders as starting materials. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), energy dispersive X-ray spectrum (EDXS), and Raman spectrum were used to characterize the morphology, microstructure, composition and phonon modes of the products. It was found that single crystal ternary Cd1 -xZnxS nanowires with a composition x of about 0.2 are highly crystallized in a wurtzite structure and grow along the [210] direction with diameters in the range of 80-100 nm and lengths of up to tens of micrometers. Raman spectrumof nanowires showed small blue shifts compared to that of CdS.

Dilution enthalpies of some aromatic amino acids such as D/L-α-tryptophan, L-α-tryptophan, L-α-tyrosine and L-α-phenylalanine in aqueous solutions at 298.15 K were determined by sensitive mixing-flow microcalorimetry. A chemical interaction model for quasi-isodemic self-stacking was proposed and used to process the calorimetric data from which the model parameter K△Hm was calculated. The chemical interaction parameter (K△Hm) agrees well with and provides od insights into the pairwise enthalpic interaction coefficient (hxx) in the McMillan-Mayer approach for the existence of the equation K△Hm=hxx. Combined with results from literature we considered that aromatic π-πself-stacking is essentially a kind of special hydrophobic interaction manifesting commonly as an endothermic effect. Noteworthy effects arising from substituent hindrance, electrostatic interaction, hydrogen bonding and chiral recognition which are directed away from the aromatic core exert on aromatic π-πself-stacking. In nature, the composite parameter K△Hm describes a complex effect between the equilibrium and an enthalpic change of aromatic π-πself-stacking.

Using temperature controlled and normal temperature molecular dynamics methods, an in-depth study
was undertaken on the folding mechanismof the tubulin active peptide (Pep1-28). The total simulation time was 380.0 ns. We found a clear folding pathway by gradually decreasing the temperature using temperature controlled molecular dynamics simulations. Noticeable folding was observed at about 550 K and reversible folding and unfolding mechanisms were determined as U(>1200 K)←→←→I1(1200-1000 K)←→I2(800 K)←→I3(600 K)←→I4(450 K)←→F1(400 K)←→F2 (300 K), where U is an unfolded conformation and I1, I2, I3, and I4 are four important intermediates in the folding process. F1 and F2 are two folded conformations with similar structures. Conformational transformation and the folding process take place very quickly in normal temperature molecular dynamics, causing great difficulty in observing effective and stable intermediate conformations. The normal temperature molecular dynamics folds into a local energy minimum with the structure having severe discrepancies with that of the temperature controlled (300 K). The energy difference between these two folded structures was calculated to be as high as 297.53 kJ·mol-1. Therefore, the temperature controlled molecular dynamics method can provide direct and reliable proof for folding and unfolding by presenting the important intermediate conformations and can also induce folding towards the global lowest-energy conformation by crossing over high energy barriers.

We review the techniques, applications, characteristics, and insights gained from the use of theoretical calculations that were applied to the study of layer double hydroxides (LDHs) materials by using a series of typical case studies. The advantages and shortcomings of different theoretical calculation methods (quantum mechanics, molecular mechanics, geometric model, and electrostatic potential energy model) for the study of the properties of LDHs minerals are compared. Based on quantum mechanics calculations, we obtained information about template effects on the construction of layered double hydroxides, super molecular interactions in LDHs containing simple anions, electronic properties, and reaction pathways etc. Compared with quantum mechanics, molecular mechanics is quicker in obtaining information about the interlayer structure, arrangement, orientation, hydration, and the swelling trajectory as well as elastic constants etc of LDHs intercalated with various anions. The geometric model and electrostatic potential energy model offer a more intuitive and visual mathematical model of LDHs minerals. The calculations were done on the verge of full size LDHs, which may allow the prediction of the crystal structure. Along with the development of theoretical methods and computer techniques, computational simulation method has become an effective adjust to experimental techniques for obtaining the microscopic structures, electronic and dynamic properties of LDHs minerals.

Based on the investigation from Japan Society for the Promotion of Science, we present an up-to-date account of research trends in physical chemistry especially in sub-areas such as spectroscopy, interfacial chemistry and theoretical chemistry. We also analyzed the recent research progress of some key programs that are funded by the National Natural Science Fondation of China (NSFC) in mainland China in detail with the aim of shaping our future strategies to screen for key programs in physical chemistry and to better their management.