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1.
Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote. 相似文献
2.
An electromechanical integrated electrostatic harmonic actuator is promising for the miniaturization of electromechanical devices. As the dimensions of the actuator decrease, the effects of the van der Waals force become obvious. In this study, by considering the nonlinearity of electrostatic and van der Waals forces, nonlinear vibration equations of the flexible ring of an electrostatic harmonic actuator are deduced. Using these equations, the nonlinear free vibration and nonlinear forced response of the actuator are investigated. The effects of the van der Waals force on the nonlinear vibration of the flexible ring are analyzed. Results show that these effects of the van der Waals force are relatively obvious under some conditions and should be considered. 相似文献
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The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol. 相似文献
5.
O. V. Sizova E. P. Sokolova V. I. Baranovskii D. A. Rozmanov O. A. Tomashenko 《Journal of Structural Chemistry》2004,45(5):762-770
Ab initio MP2 calculations with several basis sets proved the existence of a stable benzonitrile dimer with a planar structure and a short contact between the H atom of one molecule and the N atom of another. The structure is greatly stabilized by attraction between the neighboring oppositely directed dipoles and donor-acceptor interaction between the orbital of the lone electron pair of the N′ atom and the vacant antibonding orbital localized on the C-H bond.Original Russian Text Copyright © 2004 by O. V. Sizova, E. P. Sokolova, V. I. Baranovskii, D. A. Rozmanov, and O. A. Tomashenko__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 807–815, September–October, 2004. 相似文献
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建立了一种可积的无穷维系统——时延范德波尔电磁系统,采用Poincaré映射分析了系统随参数E和λ变化发生的分岔与混沌现象,发现这种时延系统具有复杂的非线性动力学特性,例如吸引子共存、间歇性混沌、类似边界碰撞分岔通向混沌以及周期增加的现象.在研究系统时间混沌行为的同时,还对空间混沌行为进行了初步分析,通过描绘空间分布图发现时延范德波尔电磁系统随参数E和λ变化时,在空间中会呈现出周期和混沌等不同的图案.
关键词:
分岔
混沌
无穷维系统
时延范德波尔电磁系统 相似文献
8.
Morgan A. Hanson 《Journal of Global Optimization》1991,1(3):287-293
The van der Waerden permanent problem was solved using mainly algebraic methods. A much simpler analytic proof is given using a new concept in optimization theory which may be of importance in the general theory of mathematical programming. 相似文献
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The millimeter wave spectrum of the isotopically substituted CO dimer, (13C16O)2, has been studied for the first time, confirming and extending a recent infrared study. Eighty-seven transitions in the 77-180 GHz region have been assigned and analyzed in terms of a model-independent term value scheme involving 57 rotational levels with J=0-8. The levels can be classified into 7 “stacks” which have symmetry classifications of either A−/B+ or A+/B− and K-values of either 0 or 1. For the normal isotope, symmetry and nuclear spin statistics cause alternate rotational levels to be missing, but for (13C16O)2 all levels are present with an intensity alternation of 1:3 between A and B symmetries. The four A−/B+ stacks have not previously been observed, and the lowest of them establishes the tunneling splitting of (13C16O)2 to be 3.769 cm−1, slightly larger than the (12C16O)2 value of 3.731 cm−1. A large amount of precise experimental data is now available for the CO dimer, which should lead to greater theoretical insight into its structure and tunneling dynamics. 相似文献