全文获取类型
收费全文 | 3210篇 |
免费 | 384篇 |
国内免费 | 146篇 |
专业分类
化学 | 1110篇 |
晶体学 | 56篇 |
力学 | 932篇 |
综合类 | 6篇 |
数学 | 335篇 |
物理学 | 1301篇 |
出版年
2024年 | 2篇 |
2023年 | 16篇 |
2022年 | 53篇 |
2021年 | 48篇 |
2020年 | 78篇 |
2019年 | 66篇 |
2018年 | 63篇 |
2017年 | 67篇 |
2016年 | 86篇 |
2015年 | 111篇 |
2014年 | 105篇 |
2013年 | 292篇 |
2012年 | 153篇 |
2011年 | 200篇 |
2010年 | 128篇 |
2009年 | 204篇 |
2008年 | 214篇 |
2007年 | 236篇 |
2006年 | 178篇 |
2005年 | 166篇 |
2004年 | 162篇 |
2003年 | 140篇 |
2002年 | 103篇 |
2001年 | 74篇 |
2000年 | 102篇 |
1999年 | 90篇 |
1998年 | 84篇 |
1997年 | 61篇 |
1996年 | 73篇 |
1995年 | 59篇 |
1994年 | 48篇 |
1993年 | 40篇 |
1992年 | 42篇 |
1991年 | 36篇 |
1990年 | 23篇 |
1989年 | 13篇 |
1988年 | 33篇 |
1987年 | 8篇 |
1986年 | 12篇 |
1985年 | 16篇 |
1984年 | 15篇 |
1983年 | 3篇 |
1982年 | 11篇 |
1981年 | 5篇 |
1980年 | 6篇 |
1979年 | 7篇 |
1978年 | 3篇 |
1976年 | 1篇 |
1973年 | 4篇 |
排序方式: 共有3740条查询结果,搜索用时 296 毫秒
41.
The harmonic vibrational force fields and the IR spectrum of XSO2NCO (X= F, C1) molecules have been studied usingab initio HF/SCF method with the 6-31G’ basis set. Theab initio harmonic force fields are scaled empirically using the scaled quantum mechanical (SQM) method of Pulay. A set of scale factors
are optimized by the least-squares fitting to the experimental frequencies of FSO2NCO and then are transferred to CISO2NCO to give ana priori prediction of its fundamental frequencies. The average deviations between the theoretical frequencies and the experimental
values for FSO2NCO and C1SO2NCO are 3 and 5 cm-1, respectively. The assignments of the fundamentals for these two molecules are also made atcording to the potential energy
distributions and theab initio IR intensities
Project supported by the National Natural Science Foundation of China (Grant No. 29673029) 相似文献
42.
Z. S. Klemenkova B. V. Lokshin L. I. Strunkina M. Kh. Minacheva 《Russian Chemical Bulletin》1994,43(9):1516-1521
Raman and IR spectra (4000-50 cm–1) of solid cyclopentadienyl zirconium and hafnium hydrides Cp2MH2, Cp2MD2, Cp2Zr(H)X, and Cp2Zr(D)X (Cp = 5-C5H5; M = Zr, Hf; X = Cl, Br) have been studied. The vibrational modes of MH groups, Cp-rings, and metal-ligand bonds are discussed and the band assignments are proposed. In the solid state, these complexes form polymers with linear hydride bridges of the M-H-M type. The force constants of the M-H and M-Cp bonds increase on going from Zr to Hf.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1604–1609, September, 1994. 相似文献
43.
用密度泛含方法研究了LaC5n(n=-1,0,+1)分子簇的结构和稳定性及振动光谱,对这个六原子体系提出了三种可能构型,点群结构为C2v对称性.第一个构型为La接在弯曲的C5链上,第二个是La通过二个键与C5环相连第三个是La通过一个键与C5环相连;结果表明,第一个构型即当La接在弯曲的C5链上时能量最低.振动光谱分析指出,当n=-1时,第二个构型为局域极小值;当n=+1时,第一个和第二个构型为局域极小值;对n=0,局域极小值没有找到. 相似文献
44.
The title compound, (isopropylxanthato)(phenyl)mercury(I), was synthesized and characterized by elemental analysis, IR and thermogravimetric analysis. Density functional theory (DFT) method calculations were performed at B3LYP/CEP-121G and B3LYP/CEP-31G levels of theory, respectively. Vibrational frequencies were predicted, assigned, compared with the experimental values, and they are supported each other. The calculated results show that the strength of bond Hg—C is stronger than that of Hg—S, which is good agreement with the experimental data. The calculations of the second order optical nonlinearity and electronic absorption spectra are also performed. 相似文献
45.
As a special substance between isolated molecules and condensed phase, clusters have drawn more and more attention by theoreticians and experimentalists. The protonated rare gas cluster is one kind of simplest clusters, which can be looked on as the simplest solution composed of the simplest solute, proton, and the simplest solvent, rare gas. The study on such a system can help us to know more about the complex condensed matter. However, the information for the molecular properties of protonat… 相似文献
46.
The formation of negative hydrogen ions in a conventional hollow cathode discharge has been investigated. A mixture of Ne and H2 proved to be more advantageous compared to pure hydrogen. The study has been performed by solving the electron Boltzmann equation, coupled with a system of balance equations for neon and hydrogen neutral and charged particles. The vibrational distribution function of hydrogen has been calculated. Our calculations show unusually high population of vibrationally excited hydrogen molecules in a Ne–H2 mixture, which explains the high density of negative hydrogen ions under optimal conditions (total gas pressure of few Torr, hydrogen number mole fraction of 1–10% and discharge current of 10–100 mA). Line intensities originating from highly excited neon states vs. hydrogen pressure have been calculated and a comparison with existing experimental results has been made. 相似文献
47.
Y. Shi L. Sun J. E. S. Venart R. C. Prasad 《Journal of Thermal Analysis and Calorimetry》2006,86(3):585-590
The transient hot-wire technique is widely used for absolute measurements
of the thermal conductivity and thermal diffusivity of fluids. It is well
established that fluid radiation effects significantly influence these measurements,
especially those for the thermal diffusivity. Corrections for radiation effects
are based on the models developed and deviations of the measured data from
the ideal line source model. In this paper, the effect of fluid radiation
on the measurements of the thermal conductivity of n-pentane
is presented. For comparison, the influence of thermal radiation effect on
measurement of transparent fluids, such as argon is also shown. The difference
between the influence of natural convection and thermal radiation is also
demonstrated. 相似文献
48.
This review addresses the special problems associated with the micro-structural characterization of thin and ultrathin organic films, primarily by optical spectroscopies. Films which are deposited by Langmuir-Blodgett techniques, self-assembly chemistry, and bulk film deposition techniques are considered. The use of enhanced optical excitation using surface phasma resonances and integrated optical structures is discussed extensively, as is the use of ellipsometry. Discussion of the spectroscopies used is broken into a section on electronic spectroscopies and an extensive discussion of vibrational spectroscopies. Vibrational information may be obtained with photons (absorption or scattering) or electrons (loss spectra), and the types of experimental systems amenable to each, along with the advantages and disadvantages of each are explored. 相似文献
49.
Optical and structural properties of coumarin-4 dye-doped SiO2-PDMS xerogels synthesized by acid catalyzed (one-step) and acid-base catalyzed (two-step) sol-gel routes with varying pH (0.6 to 7) and dye content ( 5 × 10–4 to 5 × 10–2 mole) are reported. Spectroscopic methods such as photo-luminescence, FT-IR and FT-Raman were used for characterizations. The acid catalyzed xerogels prepared with pH < 2.5 exhibited two fluorescence peaks, I at 390 nm and II at 480 nm. The acid-base catalyzed xerogels synthesized with pH < 2.5 also exhibited two peaks, I at 400 nm and II at 475 nm. Peak II was not observed for the samples with pH 2.5. This phenomenon was attributed to the existence of pH dependent different forms of coumarin-4 molecule. The concentration-quenching phenomenon was observed for the acid catalyzed xerogels prepared with different dye concentration. TheFT-IR spectra indicated the existence of hydrogen bonds between the carbonyl groups of dye molecules and the silanol groups of gel matrix. The hydrogen bonding was the highest for the samples with the extremity pH, 0.6 and 7, resulting in the highest dye/gel matrix interactions, hence, the highest fluorescence peaks. The Raman studies indicated that the samples prepared with pH < 2.5 possessed relatively more number of 3-membered siloxane rings than 4-membered siloxane rings. The ring statistics was reversed for the samples with pH > 2.5. The number of silanol groups was higher for the samples with pH > 2.5. 相似文献
50.
采用Hartree-Fock和MP2方法在多种水平下优化了(H2O)^+n(n =1,2)的几何结构,并进行了振动光谱分析。结果表明:对(H2O)^+采用MP2/6-311++G(d,p)可得出最满意的结论。 相似文献