全文获取类型
收费全文 | 1496篇 |
免费 | 188篇 |
国内免费 | 116篇 |
专业分类
化学 | 661篇 |
晶体学 | 4篇 |
力学 | 8篇 |
综合类 | 7篇 |
数学 | 23篇 |
物理学 | 1097篇 |
出版年
2023年 | 9篇 |
2022年 | 15篇 |
2021年 | 25篇 |
2020年 | 43篇 |
2019年 | 29篇 |
2018年 | 37篇 |
2017年 | 35篇 |
2016年 | 41篇 |
2015年 | 49篇 |
2014年 | 62篇 |
2013年 | 72篇 |
2012年 | 55篇 |
2011年 | 69篇 |
2010年 | 52篇 |
2009年 | 71篇 |
2008年 | 99篇 |
2007年 | 176篇 |
2006年 | 98篇 |
2005年 | 56篇 |
2004年 | 44篇 |
2003年 | 65篇 |
2002年 | 90篇 |
2001年 | 87篇 |
2000年 | 74篇 |
1999年 | 78篇 |
1998年 | 64篇 |
1997年 | 27篇 |
1996年 | 18篇 |
1995年 | 18篇 |
1994年 | 11篇 |
1993年 | 14篇 |
1992年 | 16篇 |
1991年 | 10篇 |
1990年 | 9篇 |
1989年 | 5篇 |
1988年 | 3篇 |
1987年 | 3篇 |
1986年 | 5篇 |
1985年 | 9篇 |
1984年 | 7篇 |
1983年 | 5篇 |
1982年 | 3篇 |
1981年 | 5篇 |
1980年 | 4篇 |
1979年 | 5篇 |
1978年 | 3篇 |
1977年 | 2篇 |
1975年 | 16篇 |
1974年 | 2篇 |
1973年 | 2篇 |
排序方式: 共有1800条查询结果,搜索用时 31 毫秒
41.
42.
六十年代后期,在Hartree-Fock-Slater法的基础上,提出了Xα法[1].用于原子结构计算的Xα法与HF(Hartree-Fock)法的主要区别在于:用简单的统计平均交换势替代了HF法中计算最为困难的电子交换势,从而在保持较高理论严谨性和计算精确度的同时,大大减少了计算工作量,近年来获得了广泛的应用.我们尝试用经过适当修改的Xα方法,计算原子参数,解决分子结构中的某些问题.用原子参数解决分子问题,历来是化学和物理工作者常用的方法.本工作的意图是引入一个比HF法简单的容易在微机上实现的某种表现原子参数的计算方法,提供… 相似文献
43.
The evaluation of matrix elements of two electron atoms is fundamental for the study of the electronic properties of those systems. We add to this knowledge by presenting an explicit expression for the matrix elements of the inverse of the interelectronic distance of two-electron atoms in any spatial dimension D. The basis functions used are the D-dependent hydrogenic wavefunctions {1s
2,2p
2,3d
2,4f
2,5g
2,...,21y
2,...}, extending and including, in this way, the results of the previous basis set {1s
2,2p
2,3d
2,4f
2}. The methodology used does not employ Fourier integral transforms as in previous works but hypergeometric transformation formulas. 相似文献
44.
P.A. Fantin P.L. Barbieri A. Canal Neto F.E. Jorge 《Journal of Molecular Structure》2007,810(1-3):103-111
45.
The sequence structures of emulsion-processed SBR and solution-processed (by lithium catalyst) SBR were investigated by ~(13)C-NMR spectroscopy. Seventeen peaks within unsaturated carbon region were recorded under the adopted experimental conditions. Assignments for these peaks were made by empirical-parameter-evaluation method. 相似文献
46.
Daniel M. Chipman 《Theoretical chemistry accounts》1989,76(2):73-84
Summary The suitability of Gaussian basis sets for ab initio calculation of Fermi contact spin densities is established by application to the prototype first-row atoms B-F having open shell p electrons. Small multiconfiguration self-consistent-field wave functions are used to describe relevant spin and orbital polarization effects. Basis sets are evaluated by comparing the results to highly precise numerical grid calculations previously carried out with the same wave function models. It is found that modest contracted Gaussian basis sets developed primarily for Hartree-Fock calculations can give semiquantitative results if augmented by diffuse functions and if further uncontracted in the outer core-inner valence region. 相似文献
47.
Hiroshi Tatewaki Tomohiro Hashimoto Kimihiko Hirao 《Theoretical chemistry accounts》1997,98(2-3):71-74
Using optimal exponents for B through Ne given by Dunning and those for Al through Ar by Woon and Dunning, d-type contracted polarization functions (2d/1d), (3d/1d), and (3d/2d) are generated from natural orbitals of atomic single and double excitation configuration interaction (SDCI) calculations,
where the numbers before and after the slash are those of the primitive and contracted Gaussian type functions. The resulting
contracted functions are tested on N2 and P2 molecules by self-consistent field and SDCI calculations, which clarify characteristics of the present polarization functions.
Received: 5 June 1997 / Accepted: 20 August 1997 相似文献
48.
1 INTRODUCTION The bimetallic nanoclusters are of standing inte- rest since they can exhibit catalytic, electronic and optical properties distinct from those of corre- sponding pure nanoclusters[1~4]. Palladium and pla- tinum, well known for their catalytic properties, are often used as the catalyst in different fuel cells[5~8]. Several experimental results illustrate that for the oxygen reduction reaction (ORR), which is one of the primary reactions taking place in many fuel cells and… 相似文献
49.
Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with empirical values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions. 相似文献
50.
V. Lj. Marković M. M. Pejović Z. Lj. Petrović 《Plasma Chemistry and Plasma Processing》1996,16(2):195-208
The late afterglow in nitrogen with iron electrode is studied by the breakdown time delay method, i.e., by measuring the breakdown time delay td as a function of the afterglow time . It is proposed that the cause of the secondary electrons initiating the breakdown is the energy of the surface recombination of nitrogen atoms on the iron electrode. The gas-phase and macrokinetic diffusive models are used to describe the experimental breakdown time delay data. By fitting the theoretical curve to the experimental data: (1) it has been confirmed that the recombination on the molybdenum glass is of the second order and the value of the surface recombination coefficient is determined at 4 mbar; (2) it has been shown that the surface recombination on the iron electrode is of the second order, and the effective recombination coefficients are determined; (3) the analytical form of the recombination coefficient as a function of the adsorption characteristics of surfaces and the pressure of the parent gas has been derived. In addition, the orders of surface recombination on the molybdenum-, aluminum-, and gold-plated electrode were determined by the same method. 相似文献