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在拓扑化学理论基础上,采用新型拓扑指数Tp1,Tp2和分子结构信息指示变量I对35个取代硝基苯类化合物的局部化学微环境进行了结构表征,并对其生物毒性进行了定量构效关系(QSAR)研究.实验结果表明,采用偏最小二乘回归法得到的拓扑模型相关系数R和标准偏差S分别为0.981 8和0.151 6,对35个取代硝基苯类化合物生物毒性实验值与计算值的相对平均误差仅为1.09%.留一检验法(LOO)交互检验测试结果显示,该模型具有良好稳定性和较强的预测能力. 相似文献
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Five-dimensional teleparallel theory equivalent to general relativity, the axially symmetric solution, energy and spatial momentum 下载免费PDF全文
Gamal G.L. Nashed 《中国物理 B》2011,20(11):110402-110402
A theory of (4+1)-dimensional gravity is developed on the basis of the teleparallel theory equivalent to general relativity. The fundamental gravitational field variables are the five-dimensional vector fields (pentad), defined globally on a manifold M, and gravity is attributed to the torsion. The Lagrangian density is quadratic in the torsion tensor. We then give the exact five-dimensional solution. The solution is a generalization of the familiar Schwarzschild and Kerr solutions of the four-dimensional teleparallel equivalent of general relativity. We also use the definition of the gravitational energy to calculate the energy and the spatial momentum. 相似文献
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Discussion on Perturbation to Weak Noether Symmetry and Adiabatic Invariants for Lagrange Systems 下载免费PDF全文
We study a new symmetric perturbation, i.e. weakly Noether symmetric perturbation (WNSP). The criterion and definition of WNSP and Noether symmetric perturbation (NSP) are given. A theorem between WNSP and adiabatic invariants is established. It is concluded that WNSP is different from NSP, the sufficient condition when WNSP is NSP can be presented, and the former is broader. We apply our results to the planar Kepler problem. 相似文献
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Generalized Pseudospectral Method for Solving the Time-Dependent Schrodinger Equation Involving the Coulomb Potential 下载免费PDF全文
We present an accurate and efficient generalized pseudospectral method for solving the time-dependent Schrodinger equation for atomic systems interacting with intense laser fields. In this method, the time propagation of the wave function is calculated using the well-known second-order split-operator method implemented by the numerically exact, fast transform between the grid and spectral representations. In the grid representation, the radial coordinate is discretized using the Coulomb wave discrete variable representation (CWDVR), and the angular dependence of the wave function is expanded in the Gauss-Legendre-Fourier grid. In the spectral representation, the wave function is expanded in terms of the eigenfunctions of the field-free zero-order Hamiltonian. Calculations on the high order harmonic generation and ionization dynamics of hydrogen atom in strong laser pulses are presented to demonstrate the accuracy and efficiency of the present method. This new algorithm will be found more computationally attractive than the close-coupled wave packet method using CWDVR and/or methods based on evenly spaced grids. 相似文献
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We presents a new third-order diagonally implicit Runge~Kutta integration formula for stiff initial value problems, designed to be A-stable methods. The stability of the methods is analyzed and numerical results are shown to verify the conclusions. 相似文献
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质点弹簧系统在重力作用下的静平衡状态由此系统的有效质量决定;其本征振动频率wn则由弹簧与质点的质量之比ml/m2 决定;Wn的平均值w与w2由此系统的初始条件决定,不同的初始条件导致不同的平均值.例如,若u(y,O)=uαf(y)=uaf(y)=u0y,则可得w2=k/(m2+1/3m1).并给出一个计算θ1:w1/w0的近似公式. 相似文献
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