全文获取类型
收费全文 | 4267篇 |
免费 | 699篇 |
国内免费 | 469篇 |
专业分类
化学 | 1178篇 |
晶体学 | 68篇 |
力学 | 696篇 |
综合类 | 97篇 |
数学 | 1291篇 |
物理学 | 2105篇 |
出版年
2024年 | 7篇 |
2023年 | 39篇 |
2022年 | 83篇 |
2021年 | 72篇 |
2020年 | 108篇 |
2019年 | 92篇 |
2018年 | 97篇 |
2017年 | 155篇 |
2016年 | 168篇 |
2015年 | 136篇 |
2014年 | 212篇 |
2013年 | 388篇 |
2012年 | 250篇 |
2011年 | 308篇 |
2010年 | 226篇 |
2009年 | 295篇 |
2008年 | 259篇 |
2007年 | 279篇 |
2006年 | 257篇 |
2005年 | 192篇 |
2004年 | 205篇 |
2003年 | 207篇 |
2002年 | 179篇 |
2001年 | 143篇 |
2000年 | 150篇 |
1999年 | 139篇 |
1998年 | 122篇 |
1997年 | 72篇 |
1996年 | 82篇 |
1995年 | 71篇 |
1994年 | 70篇 |
1993年 | 57篇 |
1992年 | 48篇 |
1991年 | 40篇 |
1990年 | 35篇 |
1989年 | 26篇 |
1988年 | 25篇 |
1987年 | 22篇 |
1986年 | 13篇 |
1985年 | 21篇 |
1984年 | 15篇 |
1983年 | 7篇 |
1982年 | 12篇 |
1981年 | 7篇 |
1980年 | 7篇 |
1979年 | 9篇 |
1978年 | 6篇 |
1977年 | 5篇 |
1976年 | 7篇 |
1957年 | 3篇 |
排序方式: 共有5435条查询结果,搜索用时 15 毫秒
141.
采用高精度的量子化学从头计算多参考组态相互作用方法和相关一致基, 计算了LiBr分子基态的光谱常数和势能曲线. 为获得更准确的结果, 计算中还考虑了二阶Douglas-Kroll-Hess相对论修正对LiBr分子基态的平衡键长、谐振频率和离解能影响. 将计算得到的势能曲线拟合为Murrell-Sorbie解析势能函数形式, 并进一步计算得到LiBr分子基态的其它光谱常数,ωeχe, αe, Be, D0. 比较发现它们与实验值符合的非常好. 通过求解核运动径向Schrodinger方程, 找到了LiBr分子基态的全部振动态. 还计算了每一个振动态的振动能级、经典转折点和惯性转动常数, 这些结果与已有的实验值一致. 相似文献
142.
K. Yano 《SAR and QSAR in environmental research》2013,24(1):15-26
Abstract A method for a preliminary survey of the relationship between molecular structure and performance was described using 1506 random data of structure-acute toxicity for mice (intravenously dosed). The structural patterns of the weakest toxic structures (111) were extracted from the data and the patterns discriminated for 64.2% of the other structures (1395). As for the 826 structures of strongest toxicity, 78.3% were discriminated by these structural patterns. These results were obtained by using structural parameter ratios to describe the structural patterns and the exhaustive elimination process to select the best parameter ratio from many candidates. The results were summarized in the form of a chart which can be used for practical screening for the weakest toxic structures. 相似文献
143.
Seung Hyun Sung William B. Farnham Heidi E. Burch Yefim Brun Kai Qi Thomas H. Epps 《Journal of Polymer Science.Polymer Physics》2019,57(24):1663-1672
We demonstrate the directional alignment of perpendicular‐lamellae domains in fluorinated three‐armed star block polymer (BP) thin films using solvent vapor annealing with shear stress. The control of orientation and alignment was accomplished without any substrate surface modification. Additionally, three‐armed star poly(methyl methacrylate‐block‐styrene) [PMMA‐PS] and poly(octafluoropentyl methacrylate‐block‐styrene) were compared to their linear analogues to examine the impact of fluorine content and star architecture on self‐assembled BP feature sizes and interdomain density profiles. X‐ray reflectometry results indicated that the star BP molecular architecture increased the effective polymer segregation strength and could possibly facilitate reduced polymer domain spacings, which are useful in next‐generation nanolithographic applications. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1663–1672 相似文献
144.
In this paper we systematically investigate the influence of control parameters on the competition results between spiral waves and target waves. Driving frequency f , amplitude A and injection area n of the input signals are three important parameters and the competition results between spiral waves and target waves are influenced by these three parameters remarkably. Based on these understandings we can control spiral waves effectively by suitable combination these parameters to generate faster target waves. And the effective controllable parameter regions are also studied. 相似文献
145.
Carlo Bellitto 《Molecular Crystals and Liquid Crystals》2013,570(1):465-472
The bis(benzylammonium)tetrahalogenochromate(II), (C6H5CH2NH3)2CrBr3. 3Cl0. 7, has been synthesized and characterized. The crystal structure is related to that of K2NiF4. The compound is ferromagnetic and the Curie temperature TC (TC= 49 K) has been measured by a mutual inductance technique. The susceptibility increases sharply at TC and then shows a drop-off below TC, typical of a single-domain powder sample. The compound is found to behave as a typical 2D easy plane ferromagnet. 相似文献
146.
New ONS hydrazone ligand, 2-[(2-aminochromon-3-yl)methylidene]-N-phenylhydrazinecarbothioamide, HL , was synthesized and reacted with different salts of Cu (II) ion (OAc−, NO3−, SO42− and Cl−) in absence and presence of secondary ligands (L′); 8-hydroxyquinoline, 1,10-phenanthroline or SCN−; to form binary and ternary Cu(II)-chelates. The ligand and its Cu(II)-complexes were fully characterized by analytical, spectral, thermal, conductivity and magnetic susceptibility measurements. The metal chelates showed octahedral, square planar and /or distorted tetraherdal arrangements. Coats–Redfern equations used to calculate the kinetic parameters of the thermal decomposition stages (Ea, A, ΔH, ΔS and ΔG). The compounds exhibit luminescence property; promising interesting potential applications as photoactive materials. Lippert–Mataga, Bakhshiev, Kawski–Chamma–Viallet and microscopic solvent polarity parameter and ETN correlation methods were applied on the solvatochromic shifts of emission spectra to evaluate the ground (μg) and excited (μe) states dipole moments. Excited state dipole moment is larger than the ground state which may be attributed to π-π* transition. The coordinating anions play an important role on the position and intensity of emission band. The ligand and its metal complexes showed antimicrobial activity towards Gram–positive bacteria, Gram–negative bacteria, yeast and fungus. The molecular structural parameters of HL and its Cu(II)- complexes have been calculated on the basis of DFT engaged in the Gaussian 09 program at the B3LYP/6-31G(d,p) level; the theoretical data are correlated with the experimental data. 相似文献
147.
Dr. Markus Hiller Thomas Sittel Prof. Dr. Hubert Wadepohl Prof. Dr. Markus Enders 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(45):10668-10677
Combination of three radical anionic Ph-BIAN ligands (Ph-BIAN=bis-(phenylimino)-acenaphthenequinone) with lanthanoid ions leads to a series of homoleptic, six-coordinate complexes of the type Ln(Ph-BIAN)3. Magnetic coupling data were measured by paramagnetic solution NMR spectroscopy. Combining 1H NMR with 2H NMR of partially deuterated compounds allowed a detailed study of the magnetic susceptibility anisotropies over a large temperature range. The observed chemical shifts were separated into ligand- and metal-centered contributions by comparison with the Y analogue (diamagnetic at the metal). The metal-centered contributions of the complexes with the paramagnetic ions could then be separated into pseudocontact and Fermi contact shifts. The latter is large within the Ph-BIAN scaffold, which shows that magnetic coupling is significant between the lanthanide ion and the radical ligand. Pseudocontact shifts were further correlated to structural data obtained from X-ray diffraction experiments. Ligand-field parameters were determined by fitting the temperature dependence of the observed magnetic susceptibility anisotropies. The electronic structure determined by this approach shows, that the Er and Tm analogues are candidates for single molecule magnets (SMM). These results demonstrate the possibilities for the application of NMR spectroscopy in investigations of paramagnetic systems in general and single molecule magnets in particular. 相似文献
148.
The compound 4 propyl paraethoxy phenyl cyclohexyl carboxylate (code name D302) is a member of a homologous series and exhibits liquid crystalline (nematic) behavior in the temperature range 48°C to 78°C. An experiment has been set up for conducting X-ray studies of liquid crystal samples at various temperatures. From X-ray studies conducted at different temperatures on D302, the apparent molecular length and inter-molecular distance and their temperature dependence have been determined. The variation of the orientational-order parameter <P2>xray has been determined from the intensities of the scanned X-ray photographs taken at different temperatures. The results have been compared with the<P2>opt values obtained by us from birefringence studies. 相似文献
149.
150.
借助于两套有限元网格空间提出了一种求解定常不可压Stokes方程的两层罚函数方法.该方法只需要求解粗网格空间上的Stokes方程和细网格空间上的两个易于求解的罚参数方程(离散后的线性方程组具有相同的对称正定系数矩阵).收敛性分析表明粗网格空间相对于细网格空间可以选择很小,并且罚参数的选取只与粗网格步长和问题的正则性有关.因此罚参数不必选择很小仍能够得到最优解.最后通过数值算例验证了上述理论结果,并且数值对比可知两层罚函数方法对于求解定常不可压Stokes方程具有很好的效果. 相似文献