A multireference configuration interaction method based on the separated electron pair wave functions

A multireference configurational interaction method based on the separated electron pair (SEP) wave functions, SEP‐CI approach, has been developed as an approximation to the traditional CASSCF method. It differs from the CASSCF method in that active orbitals are obtained from the SEP wave function without further optimization in the subsequent CI calculations, and the active space is automatically constructed according to the occupation coefficients of SEP natural orbitals. These features make the present SEP‐CI method computationally much less demanding than the CASSCF method. The applicability of the SEP‐CI method is illustrated with sample calculations on the insertion reaction of BeH₂ and dissociation energies of LiH, BH, FH, H₂O, and N₂. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 39–47, 2006     

Polarization Dependence of a Hydrophobized Electrode for Electrosynthesis of a Soluble Product

An equation for a polarization curve of a hydrophobized electrode is proposed for electrosynthesis of a soluble electroactive product in an inner-kinetic mode. The equation contains the concentration of the target product (TP) in an explicit form. The shape of the curve depends on the biquadratic root of the TP concentration and the square root of the ratio between exchange currents of the side and target reactions.     

交流示波极谱法中i_f～E曲线的研究 Ⅳ.示波极谱氧化还原滴定法

在i_f～E曲线的测量方法中,由于氧化和还原剂都具有电化学活性,因此,这两种试剂的量就可以通过不同电极电位处的法拉第电流峰敏锐地反映出来。当利用i_f～E曲线指示氧化还原滴定终点时,终点的示波图形,不仅反映氧化和还原剂电流峰的出现和消失,而且反     

Two-point AG codes from the Beelen-Montanucci maximal curve

In this paper we investigate two-point algebraic-geometry codes (AG codes) coming from the Beelen-Montanucci (BM) maximal curve. We study properties of certain two-point Weierstrass semigroups of the curve and use them for determining a lower bound on the minimum distance of such codes. AG codes with better parameters with respect to comparable two-point codes from the Garcia-Güneri-Stichtenoth (GGS) curve are discovered.     

IGBT芯片静态输出曲线连续测量方法

绝缘栅双极型晶体管(IGBT)芯片的静态输出曲线是考核其能量损耗及指导多芯片并联设计的重要指标之一。现有测量IGBT静态输出曲线的方法多采用商用化的功率器件分析仪,然而商业化功率器件分析仪存在价格昂贵、夹具单一的问题。亟需开发一种简单、快速、有效的静态输出曲线测量方法。面向高压IGBT芯片,提出一种新的静态输出曲线连续测量方法及测试电路,有效减小了IGBT芯片的电导调制效应和温升效应对静态输出曲线的影响。通过实时测量动态过程中的电压及电流,可以快速得到IGBT芯片静态输出曲线。通过对比本文连续法与功率器件分析仪的测量结果,证明了所提方法的有效性。     

基于曲线拟合的毫米波雷达安装角度校准方法

毫米波雷达的安装角度校准是雷达正常使用并与摄像头进行数据融合的重要前提,雷达安装角度偏 转过大会导致雷达数据与摄像头数据融合失败,影响高级驾驶辅助系统(Advanced Driving Assistance System,ADAS) 的正常使用。文中提出一种基于曲线拟合的毫米波雷达安装角度校准方法,当车辆在道路上行驶时辅以车辆输入 的车速和偏航角信息,通过2000 个静止点进行曲线拟合得到雷达需要补偿的角度。相较于选择有护栏的道路进行 绕行和在标定场地部署角反射器进行安装角度校准的方法,这种方法适用的场景种类更多并且校准时间从15 分钟 以上缩短为5 分钟以下。经过实验验证,在花费更短时间完成校准后,校准精度与其它自校准方法相同为±5°。     

基于时频域深度网络的海面小目标特征检测

为了提升海杂波背景下小目标探测性能,本文提出一种基于时频域深度网络的特征检测方法。首先,将观测向量转换为归一化时频图（Normalized Time-Frequency Graph, NTFG）,实现海杂波抑制。在时频域,建立海杂波、含正多普勒偏移目标回波、含负多普勒偏移目标回波的三分类问题,精细化目标落在主杂波带内外的不同特性。其次,引入Inception-ResNet V2深度网络作为特征提取器,自主学习不同类别在NTFG上的深层差异性,并将差异性浓缩为一个2D特征向量。然后,在2D特征空间中,设计具有引导的三次样条曲线,获得虚警可控的判决区域,实现异常检测。最后,IPIX实测数据验证了所提算法的性能优势,能深入挖掘时频域的特性。     

RECENT PROGRESS OF NANO-MECHANICAL MAPPING

 Nano-mechanical mapping by atomic force microscopy has been developed as an useful application to measure mechanical properties of soft materials at nanometer scale. To date, the Hertzian theory was used for analyzing force-distance curves as the simplest model among several contact mechanics between elastic bodies. However, the preexisting methods based on this theory do not consider the adhesive interaction in principle, which cannot be neglected in the ambient condition. A new analytical method was introduced to estimate the elasticity and the adhesive energy simultaneously by means of the JKR theory, describing adhesive contact between elastic materials. Poly(dimethylsiloxane) (PDMS) and isobutylene-co-isoprene rubber (IIR) were analyzed to verify the applicable limit of the JKR analysis. For elastic samples such as PDMS, the force-deformation plots obtained experimentally were consistent with JKR theoretical curves. Meanwhile, for viscoelastic samples, especially for IIR, the experimental plots revealed large deviations from JKR curves depending on scanning velocity and maximum loading force. Some nano-rheological arguments were employed based on the difference between these specimens.     

THE COMPARISON OF LANZHOU LOESS PROFILE WITH VOSTOK ICE CORE IN ANTARCTICA OVER THE LAST GLACIATION CYCLE

Loess near Lanzhou in the late Pleistocene is very sensitive to climatic fluctuations. The Beiyuan terrace profile in Linxia City, of which the curve of susceptibility tallies with the trend of isotopic curves of Vostok 2083 m ice core in Antarctica, is 35m thick. There are five layers of paleosols under Malan loess(L_1). Upper three layers (S_(1-a),S(1-b)and S_(1-c) correspond to three warm stages in last interglaciation, Interstadial of Last Glacial (C stage in Antarctic ice core)was clearly recorded in the Beiyuan profile, in which three layers of paleosols and two of loess were formed. The lowest section of the profile belongs to penultimate glaciation, in which fossils of cold-drought-resistant mammal and mollusc have been discovered.     

Approximation of titration curves and other sigmoidal functions by proportionally spaced cubic B-splines

Proportionally spaced cubicB-splines are an appropriate function system for the approximation of titration curves and other sigmoidal functions. They give a smooth weighted leastsquares fit without instability problems. The degree of smoothing depends only on the number of spline function which can be chosen by the user. The equivalence points of titration curves can be estimated with high accuracy from the zeros of the second derivative.The method gives good approximation curves even in the case of empty data regions, i. e. there are no artefacts in subranges where no data points exist. The routine has been tested successfully with large series of simulated and experimental data.