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801.
Self-assembling DNA tiling lattices represent a versatile system for nanoscale construction. Self-assembled DNA arrays provide an excellent template for spatially positioning other molecules with increased relative precision and programmability. Here we report an experiment using a linear array of DNA triple crossover tiles to controllably template the self-assembly of single-layer or double-layer linear arrays of streptavidin molecules and streptavidin-conjugated nanogold particles through biotin-streptavidin interaction. The organization of streptavidin and its conjugated gold nanoparticles into periodic arrays was visualized by atomic force microscopy and scanning electron microscopy. 相似文献
802.
Ewig CS Berry R Dinur U Hill JR Hwang MJ Li H Liang C Maple J Peng Z Stockfisch TP Thacher TS Yan L Ni X Hagler AT 《Journal of computational chemistry》2001,22(15):1782-1800
A class II valence force field covering a broad range of organic molecules has been derived employing ab initio quantum mechanical "observables." The procedure includes selecting representative molecules and molecular structures, and systematically sampling their energy surfaces as described by energies and energy first and second derivatives with respect to molecular deformations. In this article the procedure for fitting the force field parameters to these energies and energy derivatives is briefly reviewed. The application of the methodology to the derivation of a class II quantum mechanical force field (QMFF) for 32 organic functional groups is then described. A training set of 400 molecules spanning the 32 functional groups was used to parameterize the force field. The molecular families comprising the functional groups and, within each family, the torsional angles used to sample different conformers, are described. The number of stationary points (equilibria and transition states) for these molecules is given for each functional group. This set contains 1324 stationary structures, with 718 minimum energy structures and 606 transition states. The quality of the fit to the quantum data is gauged based on the deviations between the ab initio and force field energies and energy derivatives. The accuracy with which the QMFF reproduces the ab initio molecular bond lengths, bond angles, torsional angles, vibrational frequencies, and conformational energies is then given for each functional group. Consistently good accuracy is found for these computed properties for the various types of molecules. This demonstrates that the methodology is broadly applicable for the derivation of force field parameters across widely differing types of molecular structures. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1782-1800, 2001 相似文献
803.
804.
The preparation, X-ray crystal structure, and magnetic properties of alternating 1,1- and 1,3-azido-bridged copper(II) complex [Cu(4,4'-dmbpy)(N3)2]n (1, 4,4'-dmbpy = 4,4'-dimethylbipyridine) have been reported. It crystallizes in triclinic system, space group P1, a = 7.9903(1) A, b = 9.3545(9) A, c = 10.754(2) A, alpha = 113.485(1) degrees, beta = 101.399(1) degrees, gamma = 101.897(1) degrees, Z = 2. The magnetic properties of 1 have been investigated in the temperature range 1.5-300 K. Alternating antiferromagnetic (-J = 191.0 cm(-1)) interaction through a 1,3-N3- bridge and ferromagnetic (J = 297.1 cm(-1)) interaction through a 1,1-N3- bridge are obtained for 1 by analyzing the magnetic susceptibility data with the Hamiltonian H = -Jsigma(S2iS2i-1--alphaS2iS2i+1). It's derivatives ([Mn(4,4'-dmbpy)(N3)2]n (2), [Ni(4,4'-dmbpy)(N3)2]n (3), and [Fe(4,4'-dmbpy)(N3)2]n (4) and the heterometallic derivatives [NiMn(4,4'-dmbpy)2(N3)4]n (5) and [CuMn(4,4'-dmbpy)2(N3)4]n (6) have also been synthesized and characterized by electronic and IR spectra. The X-ray powder diffraction and the magnetic properties of 6 have also been discussed. 相似文献
805.
前报关于对称非共轭双烯的环化聚合反应机构我们提出了单分子与双分子结合考虑的反应机构,由此而推得环化聚合组分方程为 -(d[M]/d[m])=A+(B/[M])A,B为反应速度常数的函数,本文报导甲基丙烯酸酐(MAN)在不同温度下进行环化聚合的研究进一步验证上述方程。当分别在60,40及25°聚合时,以d[M]/d[m]对1/[M]作图,都得到了直线,它们的截距分别为2.90,2.15及1.70。若只考虑单分子环化机构则截距将总是1,而不可能随聚合温度不同而改变,因此证实了前文所提出的方程及机构。本文并求得了在60,40及25°聚合时的双分子反应与单分子反应速度(双/单)的比值分别大于 2.7[M],2.0[M]及 1.4[M]。随聚合温度下降,双/单比值也下降,故当温度更低及在较稀单体浓度下聚合时,才有可能主要按单分子环化机构进行。本文还求得双分子环化反应活化能(E_(1c))较单分子环化反应活化能(E_c)高约3.7千卡/克分子,因而对为什么聚合温度升高时聚合体环化率也将升高作出解释。 相似文献
806.
IntroductionItiswellknownthatmetallocenesactivatedwithmethylaluminoxane (MAO)arehighlyactivehomogeneousZiegler Nattacatalyststhatproducepolyolefinwithcon trolledstereoregularityandnarrowmolecularweightdistri bution ,1 4 however,themolecularweightofthepolym… 相似文献
807.
Charge-discharge Behavior of Surface-coated LiMn2O3.95F0.05 Cathode Materials at High Temperature 总被引:1,自引:0,他引:1
ZhaoYongCHEN YanRongLI ZuoLongYU 《中国化学快报》2003,14(12):1296-1298
With inorganic salts such as LiNO3, Li2CO3, surface-coated LiMn2O3.95F0.05 were prepared by melt-impregnation method. When these surface-coated LiMn2O3.95F0.05 were used as cathode materials, their charge-discharge characters were carefully compared. As a result, they exhibited good charge-discharge properties at 50℃ high temperature. Especially, LiNO3 surface-coated LiMn2O3.9F50.05 retained nearly 80% initial reversible capacity after 130 cycles at 50℃. 相似文献
808.
人参挥发油的提取和分析 总被引:7,自引:0,他引:7
应用GC-MS-DS联机分析人参挥发油是当前较好的方法,但人参挥发油的提取方法和GC-MS条件的选择明显影响人参挥发油这一复杂天然混合物的分离和鉴定。本工作严格控制提取条件,提高了挥发油收率,达0.95%;选择最佳GC-MS条件,鉴定出76种化合物,该法稳定重现性好。 相似文献
809.
810.
(S)-和(R)-普萘洛尔的不对称合成 总被引:3,自引:0,他引:3
普萘洛尔是一种临床上广泛使用的β受体阻断剂, 介绍了一种不对称合成(S)-和(R)-普萘洛尔的方法. 以手性Salen-CoIII催化剂水解动力学拆分外消旋环氧氯丙烷得到高光学纯度的(S)-环氧氯丙烷和(R)-3-氯-1,2-丙二醇, 以(S)-环氧氯丙烷为手性原料先水解得(S)-3-氯-1,2-丙二醇, 其与1-萘酚反应得(S)-3-(1-萘基)-丙烷-1,2-二醇, 再与氯化亚砜反应得环状亚硫酸酯, 最后和异丙胺作用得(S)-普萘洛尔, 总收率80.9%, 光学纯度大于99%; 而同样以(S)-环氧氯丙烷为手性原料直接与1-萘酚反应得(2R)-3-(1-萘氧基)-1,2-环氧丙烷, 再与异丙胺作用得(R)-普萘洛尔, 总收率74.5%, 光学纯度大于99%. 相似文献