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101.
基于在生理、催化等方面研究中的重要作用,H_2Pc分子的电子结构一直受到广泛的注意和研究。但是,理论上算出的电荷分布与实验上测出的NIS XPS信息,目前还不相符。为此,本文用CNDO/2计算方法,对应H_2Pc的文献几何构型,进一步考察了H_2Pc与H_2Pc'的电子结构。计算方法和结果H_2Pc和H_2Pc'的骨架构型见图1。对于固态与气态的H_2Pc,目前多数人认为其具有D_(2h)点群对称性(尽管作为D_(4h)点群对称性的根据也是存在的)。为考察分子构型改变(特别是切割)对分子的电子结构、特别是电荷分布的影响,我们 相似文献
102.
103.
Wei-Cho Huang Cheng S. Gong George T. Tsao 《Applied biochemistry and biotechnology》2003,106(1-3):471-480
Pressure pulsation (PP) was investigated for its effects on oxygen transfer rate (OTR) measured by sulfite oxidation. By manipulating
airflow rate, 0.41–1.2 vvm, and a control valve in a 4-L bioreactor, the frequency of PP was varied at different gas pressures3–15
psig. A mathematical model of OTR was built and compared to experimental data. OTR was also examined at constant gas pressure,
4.5–15.0 psig. The results indicate a good agreement between measurement and model prediction. OTR above 9 psig during PP
showed significant enhancement at 25°C. This proves that PP not only affects the elevation of DO level, but also increases
the interfacial area and mass transfer coefficient. 相似文献
104.
Chen Chee-Shan Chan E. Wang S. L. Gong C. S. Chen L. F. 《Applied biochemistry and biotechnology》1994,(1):531-544
A self-aggregating strain ofSaccharomyces uvarum (U4) was used as a biocatalyst to carry out continuous ethanol fermentation in a tower fermentor equipped with a cell separator.
Cell aggregates (2–3 mm) formed a stable packed bed in the fermentor, and the cell separator retained yeast cells effectively.
Corn steep liquor was used as a nitrogen source for the fermentation of corn syrup and black strap molasses. An ethanol productivity
of 54 g/L/h was reached using corn syrup at a dilution rate of 0.7/h, and sugar concentration in the feed was 15% (w/v). For
molasses fermentation, an ethanol productivity of 22 g/L/h was obtained at a dilution rate of 0.7/h, and sugar concentration
in the feed was 12.5% (w/v). Ethanol yields obtained from tower fermentation are higher than those obtained from flask fermentation
(96% for corn syrup fermentation and 92% for molasses fermentation). No significant loss in fermentation activity was observed
after 3 mo of operation. 相似文献
105.
Five different pure density functional theory (DFT) and hybrid Hartree-Fock/DFT methods have been used to search for the molecular structures, thermochemistry, and electron affinities of the bromine hydrogen fluorides HBrF(n)/HBrF(n)(-) (n = 2, 4). The basis sets used in this work are of double-zeta plus polarization quality in conjunction with s- and p-type diffuse functions, labeled as DZP++. Structures with Br-F and Br-H normal bonds, that is, HBrF(2)/HBrF(2)(-) with C(2v) or C(s) symmetry and HBrF(4)/HBrF(4)(-) with C(4v) or C(s) symmetry, are genuine minima. However, unlike the original BrF(3) and BrF(5) molecules, the global minima for HBrF(n)/HBrF(n)(-) (n = 2, 4) species are predicted to be complexes, some of which contain hydrogen bonds. The demise of the hypervalent structures is due to the availability of favorable dissociation products involving HF, which has a much larger dissociation energy than F(2). Similar reasoning suggests that PF(4)H, SF(3)H, SF(5)H, ClF(2)H, ClF(4)H, AsF(4)H, SeF(3)H, and SeF(5)H will all be hydrogen bond structures incorporating diatomic HF. The most reasonable theoretical values of the adiabatic electron affinities (EA(ad)) are 3.69 (HBrF(2)) and 4.38 eV (HBrF(4)) with the BHLYP method. These electron affinities are comparable to those of the analogous molecules: Br(2)F(n), ClBrF(n), and BrF(n)(+1) systems. The first F-atom dissociation energies for the neutral global minima are 60 (HBrF(2)) and 49 kcal/mol (HBrF(4)) with the B3LYP method. The first H-atom dissociation energies for the same systems are 109 (HBrF(2)) and 116 kcal/mol (HBrF(4)). The large Br-H bond energies are not sufficient to render the hypervalent structures energetically tenable. The dissociation energies for the complexes to their fragments are relatively small. 相似文献
106.
Shao-Chen Yang Qihuang Gong Zongju Xia Y. H. Zou Y. Q. Wu D. Qiang Y. L. Sun Z. N. Gu 《Applied physics. B, Lasers and optics》1992,55(1):51-53
The nonlinear third-order optical susceptibility of C70 in a toluene solution is measured for the first time by the method of degenerate four-wave mixing using 10 ns laser pulses at 1.06 m. The third-order susceptibility X
in
(3)
is 5.6×10–12 esu for a C70 toluene solution at a concentration of 0.476 g/l. The correspondent magnitude of the hyperpolarizability 1111 of the C70 molecule is 1.2×10–30 esu which is in a good agreement with the prediction given by the model of a free electron in a spherical box. 相似文献
107.
108.
The Gemini surfactant 9B-4-9B containing sodium sulfonate as hydrophilic head group was synthesized based on nonylphenol and characterized by FTIR, 1H NMR spectroscopy and the surface tension measurement. The CMC and C20 of the 9B-4-9B were smaller than that of sodium dodecylbenzene sulfonate and sodium dodecylsulfate, respectively, indicating excellent efficiency of micelle formation and reduced surface tension. Conducting polyaniline salts were synthesized by chemical oxidative micellar polymerization of aniline in water firstly using Gemini surfactant 9B-4-9B as the micelle stabilizer and ammonium peroxydisulfate as the oxidant at 0 °C. The stable polyaniline dispersions have been obtained when the molar ratio of the 9B-4-9B to aniline was equal to or above 0.5 used in the polymerization system. The obtained granular polyaniline particles with the size of 1-2 μm were characterized by FTIR, UV-Vis, SEM, WAXD and conductivity measurement. 相似文献
109.
High molecular weight copoly(ether ketone)s (PEK) based on 4-(4-hydroxyphenyl)-1-phthalazinone (DHPZ)/4,4′-thiobisphenol (TBP)/4,4′-diflourodiphenylketone (DFK) were prepared by nucleophilic substitution polycondensation. The copolymers were characterized by FT- and ^1H-NMR. Thermal properties and solubility of copolymers were studied. 相似文献
110.
Yun Gong Changwen Hu Hui Li Wanlong Pan Xueli Niu Zhifa Pu 《Journal of Molecular Structure》2005,740(1-3):153-158
Two nickel (imidazole) complexes, Ni(im)6Cl2·4H2O (1) and Ni(im)6(NO3)2 (2) (im=imidazole) have been synthesized and characterized by elemental analysis, IR, UV, TG and single crystal X-ray diffraction. 1 crystallizes in the triclinic space group P-1 with a=8.800(6) Å, b=9.081(6) Å, c=10.565(7) Å, =75.058(9)°, β=83.143(8)°, γ=61.722(8)°, V=718.3(8) Å3, Z=1 and R1 (wR2)=0.0469 (0.1497). 2 crystallizes in the trigonal space group R-3 with a=12.370(6) Å, b=12.370(6) Å, c=14.782(14) Å, =90.00°, β=90.00°, γ=120.00°, V=1959(2) Å3, Z=3 and R1 (wR2)=0.0358 (0.0955). 1 and 2 exhibit different supramolecular network due to their different counter anions and different hydrogen bonding connection. In compound 1, [Ni(im)6]2+ cation and counter anions Cl− alternatively array in an ABAB fashion via N–HCl hydrogen bonding. In compound 2, the plane of each NO32− is almost parallel and each NO32− connect three different [Ni(im)6]2+ cations via N–HO hydrogen bonding. 相似文献