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The main purpose of this paper is using estimates for trigonometric sums and properties of congruence to study the computation of one kind of fourth power mean of a generalized three-term exponential sum, and give an interesting identity for it. 相似文献
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Selberg-type integrals that can be turned into constant term identities for Laurent polynomials arise naturally in conjunction with random matrix models in statistical mechanics. Built on a recent idea of Karasev and Petrov we develop a general interpolation based method that is powerful enough to establish many such identities in a simple manner. The main consequence is the proof of a conjecture of Forrester related to the Calogero–Sutherland model. In fact we prove a more general theorem, which includes Aomoto's constant term identity at the same time. We also demonstrate the relevance of the method in additive combinatorics. 相似文献
35.
Generalized Fourth-Order Decompositions of Imaginary Time Path Integral: Implications of the Harmonic Oscillator
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The imaginary time path integral formalism offers a powerful numerical tool for simulating thermodynamic properties of realistic systems. We show that, when second-order and fourth-order decompositions are employed, they share a remarkable unified analytic form for the partition function of the harmonic oscillator. We are then able to obtain the expression of the thermodynamic property and the leading error terms as well. In order to obtain reasonably optimal values of the free parameters in the generalized symmetric fourth-order decomposition scheme, we eliminate the leading error terms to achieve the accuracy of desired order for the thermodynamic property of the harmonic system. Such a strategy leads to an efficient fourth-order decomposition that produces third-order accurate thermodynamic properties for general systems. 相似文献
36.
Mei-Feng Dai Ting-Ting Ju Yong-Bo Hou Fang Huang Dong-Lei Tang Wei-Yi Su 《理论物理通讯》2020,72(5):55602-112
The weighted self-similar network is introduced in an iterative way. In order to understand the topological properties of the self-similar network, we have done a lot of research in this field.Firstly, according to the symmetry feature of the self-similar network, we deduce the recursive relationship of its eigenvalues at two successive generations of the transition-weighted matrix.Then, we obtain eigenvalues of the Laplacian matrix from these two successive generations.Finally, we calculate an accurate expression for the eigentime identity and Kirchhoff index from the spectrum of the Laplacian matrix. 相似文献
37.
Xiang-Guo Meng Kai-Cai Li Ji-Suo Wang Zhen-Shan Yang Xiao-Yan Zhang Zhen-Tao Zhang Bao-Long Liang 《Frontiers of Physics》2020,15(5):52501
Using an operator ordering method for some commutative superposition operators, we introduce two new multi-variable special polynomials and their generating functions, and present some new operator identities and integral formulas involving the two special polynomials. Instead of calculating complicated partial differential, we use the special polynomials and their generating functions to concisely address the normalization, photocount distributions and Wigner distributions of several quantum states that can be realized physically, the results of which provide real convenience for further investigating the properties and applications of these states. 相似文献
38.
Rasmus LundsgaardGeorgios M. Kontogeorgis Ioannis G. Economou 《Fluid Phase Equilibria》2011,306(2):162-170
Accurate partition coefficient data of migrants between a polymer and a solvent are of paramount importance for estimating the migration of the migrant over time, including the concentration of the migrant at infinite time in the two solvents. In this article it is shown how this partition coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard-Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS-AA (all-atom). The computational cheaper TraPPE-UA force field showed to be more accurate over the whole range of systems compared to the OPLS-AA force field. Moreover, some of the calculations were done with five different water models to investigate the influence of the specific water model on the calculations. It was found that the combination of the TraPPE-UA force field and the TIP4p water model gave the best results. Based on the methodology proposed in this article, it is possible to obtain good partition coefficients only knowing the chemical structure of the molecules in the system. 相似文献
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Hilal SH Saravanaraj AN Whiteside T Carreira LA 《Journal of computer-aided molecular design》2007,21(12):693-708
Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values
– that is the value of the physical and chemical constants that govern reactivity. Although empirical structure–activity relationships
have been developed that allow estimation of some constants, such relationships are generally valid only within limited families
of chemicals. The computer program, SPARC, uses computational algorithms based on fundamental chemical structure theory to
estimate a large number of chemical reactivity parameters and physical properties for a wide range of organic molecules strictly
from molecular structure. Resonance models were developed and calibrated using measured light absorption spectra, whereas
electrostatic interaction models were developed using measured ionization pKas in water. Solvation models (i.e., dispersion, induction, H-bonding, etc.) have been developed using various measured physical
properties data. At the present time, SPARC’s physical property models can predict vapor pressure and heat of vaporization
(as a function of temperature), boiling point (as a function of pressure), diffusion coefficient (as a function of pressure
and temperature), activity coefficient, solubility, partition coefficient and chromatographic retention time as a function
of solvent and temperature. This prediction capability crosses chemical family boundaries to cover a broad range of organic
compounds. 相似文献