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71.
在分子拓扑理论的基础上,构建了新的结构信息价连接性指数mχY和取代基染色指数I,并用它们研究了3 乙氧基 6 取代苯氧基哒嗪的除草活性pI50与其结构之间的定量关系,给出了相关方程,相关性良好,复相关系数分别为R1=0.9807、R2=0.9926、R3=0.9881,并预测了几个化合物的pI50值,预测值pI50(cal.)与测定值pI50(exp.)相当吻合.新方法计算方便、结果可靠. 相似文献
72.
修正的分子连接性指数mL用于氯代苯、醇、酯的QSAR/QSRR研究 总被引:15,自引:0,他引:15
在分子拓扑理论的基础上,提出了1个改进的连接性指数气^mL并用气研究了氯代苯、醇、酯的正辛醇-水分配系数及气相色谱保留指数,^mL不仅对这些有机化合物有良好的结构选择性,而且与其正辛醇-水分配系数、气相色谱保留指数有良好的相关性;由方程得出的预测值与实验测定值之间能较好地吻合。 相似文献
73.
74.
75.
Denote by *
n
the set of all k
*-cycle resonant hexagonal chains with n hexagons. For any B
n
*
n
, let m(B
n
) and i(B
n
) be the numbers of matchings (=the Hosoya index) and the number of independent sets (=the Merrifield–Simmons index) of B
n
, respectively. In this paper, we give a characterization of the k
*-cycle resonant hexagonal chains, and show that for any B
n
*
n
, m(H
n
)m(B
n
) and i(H
n
)i(B
n
), where H
n
is the helicene chain. Moreover, equalities hold only if B
n
=H
n
. 相似文献
76.
77.
A novel flow-injection system is proposed for the rapid measurement of the fish freshness indices K1 and K2: K1=[([HxR+[Hx])×100/([IMP]+[HxR]+[Hx])] and K2=[[Hx]×100/([HxR]+[Hx])], where [IMP], [HxR] and [Hx] are inosine-5′-monophosphate, inosine and hypoxanthine concentrations, respectively. For the estimation of index K1, 5′-nucleotidase immobilized reactor and nucleoside phosphorylase (NP)/xanthine oxidase (XO) coimmobilized reactor were incorporated in series in the flow-injection line made up by a 16-way switching valve with two sample loops. For the estimation of index K2, NP and XO immobilized reactors were also incorporated in the similar flow-line. Two sample portions passed through the flow-line with different residence times so that two peaks were obtained. The first and second peaks obtained in the K1-determining system corresponded to the total of HxR and Hx and the total of Hx, HxR and IMP, respectively. Similarly, the first and second peaks obtained in the K2-determining system corresponded to Hx and the total of Hx and HxR, respectively. Therefore, the indices K1 and K2 can be estimated by where i1 and i2 present the peak current of the first and second peaks, respectively, and f the ratio of the peak currents of the first and second peaks for a Hx standard solution. A sea bream was selected as a model fish and it was stored at 4 °C after death. A good correlation was found between the index K1 and the storage time over a period of 400 h, with a correlation coefficient of 0.992, but no correlation between the index K2 and the storage time. The measurements could be performed at a rate of 22 samples per hour with satisfactory precision (0.6–1.2% R.S.D.), without calibration for each species, accurate weighing of fish meat and any interferences in fish meat. 相似文献
78.
A homologous series of 2,4-dichlorobenzyl alkyl ethers (DCBEs) have been synthesized and purified for use as retention index calibrants and internal standards. They are stable, sensitive to ECD and FID and ideal for GC-MS, with base peaks at m/z 159/161. The retention index calibration against the n-alkanes for a linear temperature program (LTP) series is given and recommendations made for the most suitable members of the DCBE series for use as internal standards in organochlorine (OC) residue analysis. 相似文献
79.
过渡元素卤化物标准生成焓的连接性拓扑研究 总被引:9,自引:0,他引:9
基于邻接矩阵和成键原子的价环值(V1),建立2个新连接性指数(^0H,^1H)。它们与33种过渡元素卤化物标准生成焓的直线方程为:-△Θm=-38.39+228.08^0H,r=0.9903-△fHΘm=127.45+318.50^1H,r=0.9840与其它指数相比,新指数计算更为准确。结果表明,^0H、^1H具有良好的结构选择性和性质相关性,可用于预测其它过渡元素卤化物的标准生成焓。 相似文献
80.
Cristina López Moreno Pedro Cañada Rudner José Manuel Cano García José Manuel Cano Pavón 《Mikrochimica acta》2004,148(1-2):93-98
A sequential injection analysis method is developed for the determination of the total polyphenol index in wines. The determination is based on the Folin-Ciocalteu reaction, which is monitored spectrophotometrically. Interactions between experimental variables and their optimal levels were investigated using factorial designs. The proposed system is fully computerised and is able to monitor polyphenol index in real samples of white, sweet and red wines. The calibration graph is linear from 5 to 200mg·L–1 using Tannic acid as standard, with a detection limit of 3.2mg·L–1. Interferences are studied. For validation purposes the proposed methodology was applied to the determination of the total polyphenol index in different types of wines and compared with earlier alternatives in order to assess their performance. 相似文献