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101.
W. Quapp  J. M. Bofill 《Molecular physics》2019,117(9-12):1541-1558
ABSTRACT

Newton trajectories are used for the Frenkel–Kontorova model of a finite chain with free-end boundary conditions. We optimise stationary structures, as well as barrier breakdown points for a critical tilting force were depinning of the chain happens. These special points can be obtained straight forwardly by the tool of Newton trajectories. We explain the theory and add examples for a finite-length chain of a fixed number of 2,?3,?4,?5 and 23 particles.  相似文献   
102.
采用准经典轨线(QCT)方法计算了O(1D)+HBr→OH+Br反应体系的立体动力学反应.基于由Peterson(J.Chem.Phys.113(2000)4598)等人开发的基态势能面上,计算了反应的矢量相关性质,极角p(θ)r及方位角pφ()r以及空间角pθr,φ()r.此外我们还计算了极化微分反应截面(PDDCSs)的分布各矢量性质随各振动量子数变量的变化.结果表明反应受反应物振动量子数影响较大.  相似文献   
103.
沙广燕  袁久闯  孟长功  陈茂笃 《中国物理 B》2014,23(1):18202-018202
A theoretical study of the stereodynamics for reaction O(1D) + CH4→OH + CH3 has been carried out using the quasiclassical trajectory method(QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections(ICSs), differential cross sections(DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.  相似文献   
104.
陈晟  马艳  张萍萍  王建波  邓晓  肖盛炜  马蕊  李同保 《中国物理 B》2014,23(2):20301-020301
The use of the dipole force on atoms is a new technology that is used to build nanostructures. In this way, a high quality standard nano-grating can be obtained. Based on the semi-classical model, the motion equation is investigated and the trajectories of atoms in double half Gaussian standing wave field are simulated. Compared with the Gaussian standing wave field, the double half Gaussian standing wave can well focus the Cr atoms. In order to obtain this kind of beam, a prism is designed and the experimental result shows that the beam is well generated.  相似文献   
105.
马建军 《物理学报》2014,63(6):63401-063401
采用准经典轨线方法,基于半经验的London-Eyring-Polanyi-Sato势能面,研究了碰撞能对碰撞反应Sr+CH3I→SrI+CH3的立体动力学性质的影响.结果表明,反应物的初始碰撞能对产物转动角动量矢量的取向和定向程度都有重大影响.  相似文献   
106.
The Classical Trajectory Monte Carlo (CTMC) Method has been used to calculate the differential, partial and total single electron capture cross sections for the collision of H+/D+ with Ca and Mg atoms in the energy range of 1–100 keV. The differential cross sections at angles near the diffraction limit (<0.1) in both systems show a forward peak followed by an asymptotic fall at higher angles. Total and partial capture cross sections are found to be in good agreement with the experimental observations. Oscillations in the partial capture cross sections have been explained due to the swapping of the field electron. Isotope effect in the electron transfer is reported to be negligible.  相似文献   
107.
Online prediction of maneuvering target trajectory is one of the most popular research directions at present. Specifically, the primary factors balancing, between prediction accuracy and response time, will give the research substance. This paper presents an online trajectory prediction algorithm based on small sample chaotic time series (OTP-SSCT). First, we optimize in terms of data breadth. The dynamic split window is built according to the motion characteristics of the maneuvering target, thus realizing trajectory segmentation and constructing a small sample chaotic time series prediction set. Second, since fully considering the motion patterns of maneuvering targets, we introduce the spatiotemporal features into the particle swarm optimization (PSO) model identification algorithm, which improves the identification sensitivity of key trajectory data points. Furthermore, we propose a feedback optimization strategy of residual compensation to correct the trajectory prediction values to improve the prediction accuracy. For the initial value sensitivity problem of the PSO model identification algorithm, we propose a new initial population strategy, which improves the effectiveness of initial parameters on model identification. Through simulation experiment analysis, it is verified that the proposed OTP-SSCT algorithm achieves better prediction accuracy and faster response time.  相似文献   
108.
Classical statistical particle mechanics in the configuration space can be represented by a nonlinear Schrödinger equation. Even without assuming the existence of deterministic particle trajectories, the resulting quantum-like statistical interpretation is sufficient to predict all measurable results of classical mechanics. In the classical case, the wave function that satisfies a linear equation is positive, which is the main source of the fundamental difference between classical and quantum mechanics.  相似文献   
109.
The hydrogen molecule ion is a two‐center force system expressed under the prolate spheroidal coordinates, whose quantum motions and quantum trajectories have never been addressed in the literature before. The momentum operators in this coordinate system are derived for the first time from the Hamilton equations of motion and used to construct the Hamiltonian operator. The resulting Hamiltonian comprises a kinetic energy T and a total potential VTotal consisting of the Coulomb potential and a quantum potential. It is shown that the participation of the quantum potential and the accompanied quantum forces in the force interaction within H2+ is essential to develop an electronic motion consistent with the prediction of the probability density function |Ψ|2. The motion of the electron in H2+ can be either described by the Hamilton equations derived from the Hamiltonian H = TK + VTotal or by the Lagrange equations derived from the Lagrangian H = TK ? VTotal. Solving the equations of motion with different initial positions, we show that the solutions yield an assembly of electronic quantum trajectories whose distribution and concentration reconstruct the σ and π molecular orbitals in H2+. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011  相似文献   
110.
In this work, the reaction O(1D) + H2 → OH + H has been theoretically studied using the quasiclassical trajectory (QCT) method developed by Han and co-workers. All the quasiclassical trajectory calculations are performed on the DK (Dobbyn and Knowles) potential energy surface (PES). The vector correlation information on the reaction O(1D) + H2 → OH + H has been obtained. It has been demonstrated that the product alignment is sensitive to the reactant vibrational quantum number (v) at collision energy of 19 kcal/mol. Moreover, with increasing the value of v, backward scattering becomes weaker and forward scattering becomes stronger.  相似文献   
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