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91.
The performance of a recently developed method to generate representative atomistic models of amorphous polymers has been investigated. This method, which is denoted SuSi, can be defined as a random generator of energy minima. The effects produced by different parameters used to define the size of the system and the characteristics of the generation algorithm have been examined. Calculations have been performed on poly(L,D-lactic) acid (rho = 1.25 g/cm3) and nylon 6 (rho = 1.084 g/cm(3)), which are important commercial polymers. 相似文献
92.
Mitsuo Ishikawa Hiromu Sakamoto Michie Ishii Joji Ohshita 《Journal of polymer science. Part A, Polymer chemistry》1993,31(13):3281-3289
Poly[o-(tetramethyldisilanylene)phenylene] ( 2a ), poly[o-(1,2-dimethyldiphenyldisilanylene)-phenylene] ( 2b ), poly[m-(tetramethyldisilanylene)phenylene] ( 2c ), and poly[m-(1,2-dimethyldiphenyldisilanylene)phenylene] ( 2d ) were prepared by the sodium condensation reaction of the corresponding 1,2-and 1,3-bis (chlorosilyl)benzenes in toluene. Irradiation of thin films of 2a-2d in air resulted in a rapid decrease of absorption maxima in the ultraviolet region. The photolysis of 2b and 2d in benzene afforded photodegradation products with low molecular weights. When thin films of 2b and 2d were doped with antimony pentafluoride vapor, films which have conductivities of semi-conductor level were obtained. © 1993 John Wiley & Sons, Inc. 相似文献
93.
戊二酸钛(Ⅲ)与氮化钛的制备 总被引:2,自引:0,他引:2
戊二酸钛(Ⅲ)与氮化钛的制备陈吉书,吕真国,徐其亨(曲靖师专化学系曲靖)(曲靖地区环境监测站曲靖)(云南大学化学系昆明650091)关键词戊二酸钛,氮化钛,热分解氮化钛具有硬度大、熔点高、耐磨、耐腐蚀、导电性好、美观(金黄色)等优点,具有重要的工业用... 相似文献
94.
95.
Published data on silicon carbide nanotubes (SiC-NT) are analyzed. According to theoretical calculations, single-layer SiC-NTs
do not dissociate, but they have not yet been detected experimentally. According to the experimental data, metastable SiC-NTs
with walls consisting of several layers and nanotube fibers were produced. The optimized structure of single-layer SiC-NTs
was calculated by the RHF/6-31G quantum-chemical method. The possibility of obtaining SiC-NTs by gas-phase chemical deposition
from methyltrichlorosilane in the temperature range of 800–1000 °C was investigated. Nanofibers and polygrained SiC nanotubes
were obtained, but ordinary layer SiC nanotubes were not detected. To remove the inconsistencies it was first proposed to
classify the nanotubes according to the structure of their walls, separating all the SiC-NTs into three types: 1) ordinary
layer nanotubes with rolled layers, similar to carbon nanotubes; 2) polynanocrystalline nanotubular fibers or nanotubes with
walls consisting of linked differently oriented nanograins; 3) monocrystalline synthetic nanotubes with ideal crystalline
walls. It was concluded that the ordinary SiC-NTs of the first type are unstable with the exception of one-or two-layer nanotubes;
stable SiC-NTs of the first type and SiC-NTs of the third type have not yet been discovered; only nanotubular fibers of the
second type were obtained experimentally.
__________
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 42, No. 1, pp. 3–13, January–February, 2006. 相似文献
96.
Gyula Záray Tibor Kántor Gerhard Wolff Zdravka Zadgorska Hubertus Nickel 《Mikrochimica acta》1992,107(3-6):345-358
The analytical capability of high-temperature halogenation with carbon tetrachloride vapour in a graphite furnace was investigated for silicon carbide powder with known chemical composition and particle size. Intensity vs heating time curves were determined for analytical lines of Al, B, Ba, Ca, Cr, Cu, Fe, Mg, Mn, Ti, V and Si constituents, volatilized with and without the presence of CCl4 vapour in the furnace atmosphere. Igniting 10 mg SiC at 2100 °C for 60 s in chlorinating atmosphere, the evaporated fraction of most of the constituents was higher than 90% (for Al about 50%). The line intensity vs sample mass (4–26 mg) relationships were linear for all impurities studied, while the intensity of silicon line showed a relatively small change with the sample mass. BEC (background equivalent concentration) values for this solid sampling technique (10 mg loaded sample) were 2–20 fold lower than those calculated for the conventional solution sample introduction method. 相似文献
97.
A chemical flux of sulfur hexafluoride (SF6) in conjunction with low-energy Ar-ion bombardment has been used for chemically assisted ion beam etching (CAIBE) of silicon and silicon dioxide. The study has shown a large degree of independent control over the selectivity and anisotropy in dry etching. The total etch rate could be controlled by varying either the Ar-ion milling parameters or the chemical flux of SF6. Etch rate enhancement of 7–8 for silicon and 3–4 for silicon dioxide have been obtained over pure physical etching. 相似文献
98.
99.
选用四种不同的密度泛函理论方法(B3LYP,B3P86,BLYP,BP86),在全电子的双ξ加极化加弥散函数基组(DZP )下,对SinH/SinH^-(n=3~8)体系进行研究,获得它们的基态结构和电子亲合能。预测Si3H/Si3H^-,Si4H/Si4H^-,Si5H/Si5H^-,Si6H/Si6H^-,Si7H/Si7H^-和Si8H/Si8H^-的基态结构分别为C2v(^2B2)/C2v(1^A1)氢桥结构,Cs(^2A’)/C(^1A’),C2v(^2B2)/C2v(^1A1),C2v(^2B2或^2B1)/C4v(^1A1),C5v(^2A1)/C5v(^1A1)和C5(^2A‘‘)/C3v(^1A1)。在电子亲合能方面,B3LYP方法预测的电子亲合能是最可靠的,预测Si3H,Si4H,Si5H,Si6H,Si7H和Si8H的电子亲合能分别为2.56,2.59,2.84,2.86,3.19和3.14eV。 相似文献
100.
采用差示扫描量热法(DSC)、X射线衍射(XRD)和透射电镜(TEM)研究了Y对Nd-Fe-Al-Ni非晶合金热稳定性和晶化行为的影响。结果表明,淬火态的Nd60Fe20Al10Ni10-xYx(x=0,2)合金基本为非晶组织同时还含有少量的淬态相,Y的加入抑制了淬态相的析出。加入Y后,非晶合金的晶化开始温度和晶化峰值温度都向高温方向移动,证明其热稳定性提高。Y的加入改变了合金的晶化方式和最终晶化产物,使非晶基体中析出的晶化相更加弥散圆整细小。并且Y具有在化学上钝化氧杂质的作用,从而抑制了氧的有害作用。利用Kissinger方程获得了Nd60Fe20Al10Ni8Y2非晶合金的晶化开始和晶化峰值激活能分别为1.21和1.16 eV。 相似文献