Force reversed method for locating transition states

To identify the transition state accurately and efficiently on a high-dimensional potential energy surface is one of the most important topics in kinetic studies on chemical reactions. We present here an algorithm to search the transition state by so-called force reversed method, which only requires a rough reaction direction instead of knowing the initial state and final state. Compared to the nudged elastic band method and the dimer method that require multiple images, the present algorithm with only single image required saves significantly the computational cost. The algorithm was implemented in the first-principle periodic total energy calculation package and applied successfully to several prototype surface processes such as the adsorbate diffusion and dissociation on metal surfaces. The results indicate that the force reversed method is efficient, robust to identify the transition state of various surface processes.     

A versatile kinetics-controlled coating method to construct uniform porous TiO2 shells for multifunctional core-shell structures

The development of a simple and reproducible route to prepare uniform core@TiO(2) structures is urgent for realizing multifunctional responses and harnessing multiple interfaces for new or enhanced functionalities. Here, we report a versatile kinetics-controlled coating method to construct uniform porous TiO(2) shells for multifunctional core-shell structures. By simply controlling the kinetics of hydrolysis and condensation of tetrabutyl titanate (TBOT) in ethanol/ammonia mixtures, uniform porous TiO(2) shell core-shell structures can be prepared with variable diameter, geometry, and composition as a core (e.g., α-Fe(2)O(3) ellipsoids, Fe(3)O(4) spheres, SiO(2) spheres, graphene oxide nanosheets, and carbon nanospheres). This method is very simple and reproducible, yet important, which allows an easy control over the thickness of TiO(2) shells from 0 to ~25, ~45, and ~70 nm. Moreover, the TiO(2) shells possess large mesoporosities and a uniform pore size of ~2.5 nm, and can be easily crystallized into anatase phase without changing the uniform core-shell structures.     

Cataluminescence sensor for gaseous acetic acid using a thin film of In2O3

We report on a cataluminescence sensor for the determination of gaseous acetic acid. It is based on a 60-nm thick sol–gel film of In₂O₃ on a ceramic support. SEM, XPS and surface profiling were applied for its characterization. It is found that aluminum ions of the ceramic substrate penetrate into the film and produce a synergetic catalytic effect. The sensor displays high sensitivity and specificity for acetic acid, a low detection limit, a wide linear range and a fast response. No (or only very low) interference was observed by formic acid, ammonia, acrolein, benzene, formaldehyde, ethanol, and acetaldehyde. The sensor was successfully applied to the determination of acetic acid in spiked air samples. We also discuss a conceivable mechanism (based on the reaction products) for the cataluminescence resulting from the oxidation reaction on the surface of the sensor film.

Polyoxometalate-supported 3d-4f heterometallic single-molecule magnets

The reactions of [CuTbL(Schiff)(H(2)O)(3)Cl(2)]Cl complexes with A- or B-type Anderson polyoxoanions lead to new polyoxometalate-supported 3d-4f heterometallic systems with single-molecule-magnet behavior.     

抗肿瘤药物研究新靶点：缺氧诱导因子-1α*

缺氧是包括肿瘤在内的许多疾病的重要特征,利用缺氧条件来选择性抑制肿瘤生长和演进是一个很有前途的研究方向。随着缺氧诱导因子-1（HIF-1）的发现,在过去15年里在分子和细胞水平上对缺氧有了更加深刻的认识,HIF-1是真核细胞在缺氧条件下进行代谢调控的关键因子,控制众多基因的表达,影响氧的转运、糖摄取、糖酵解和血管生成等。下调HIF-1水平可以作为肿瘤治疗手段。由于细胞内对HIF-1的调控主要通过其α亚基进行,HIF-1α抑制剂成为抗肿瘤药物的研究热点,已经发现的该类抑制剂包括喜树碱类、喹噁啉类、雷帕霉素类、一些甾体化合物、苯氧乙酰氨基苯甲酸类以及白藜芦醇和橙皮苷等天然物质。本文就HIF-1α的结构、功能和以其为靶点的抗肿瘤药物的研究进展做一综述。     

四元数广义奇异值分解及其应用

This paper derives a theorem of generalized singular value decomposition of quaternion matrices(QGSVD),studies the solution of general quaternion matrix equation AXB-CYD=E,and obtains quaternionic Roth's theorem.This paper also suggestssufficient and necessary conditions for the existence and uniqueness of solutions and explicit forms of the solutions of the equation.     

Instability analysis for semi-active control systems with semi-active inerters

Nonlinear Dynamics - In this paper, the instability of semi-active control systems caused by the utilization of semi-active inerters is analyzed. The purpose of this study is to demonstrate the...     

基于改进格林元的压裂水平井动态分析方法

以建立高效的动态分析方法为出发点,以边单元作为求解点,改进传统的格林元方法,减少未知数和求解矩阵维度;并提出基于改进格林元的加密网格加密方法,保证考虑复杂裂缝网络的压裂水平井动态模拟的早期精度.退化模型与半解析解、数值模拟结果进行对比,验证本文基于加密网格的改进格林元方法的准确性和动态分析的高效性.最后进行动态响应的敏感性分析,结果表明：①格林元方法是一种高精度的动态模拟方法,将求解节点设置在网格的边上可以提高压裂水平井动态模拟的速度;②改进格林元方法的加密基于叠加原理,不需要通过插值近似,其求解精度高.在相同加密网格条件下,基于本文改进格林元方法的加密效果比有限差分加密效果更佳;③复杂裂缝导流能力、改造区渗透率提高倍数、改造区大小等参数对压裂水平井动态特征影响较大,在动态分析和参数反演时,应着重考虑这些因素的影响.