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131.
X. N. Yang 《Journal of solution chemistry》1998,27(3):261-272
A diaphragm cell has been used to measure mutual diffusion coefficients at 25°C for four binary nonelectrolyte mixtures: ethylbenzene + n-hexane, carbon tetrachloride + ethylbenzene, cyclohexane + p-xylene, and 1,2-dichloroethane + cyclohexane. A free-volume predictive approach for binary mutual diffusion coefficients was developed and tested. Only infinite dilution diffusion coefficients, some readily available pure substance data, and UNIFAC group contribution parameters are used in the model. No binary equilibrium thermodynamic information is required. For 73 binary systems with an overall average absolute deviation of 5.2%, it has been shown that the developed method is better than two commonly available reference methods for the prediction of liquid diffusion coefficients. 相似文献
132.
W. Kunz J. Barthel L. Klein T. Cartailler P. Turq B. Reindl 《Journal of solution chemistry》1991,20(9):875-891
A variety of methods has been used for the study of lithium bromide solutions in acetonitrile yielding by their combination reliable information on different levels of approximation. Osmotic coefficients based on precise vapor pressure measurements are reproduced by CM (chemical model) and HNC (hypernetted chain) calculations and by BD (brownian dynamics) simulations. The results of neutron scattering experiments are treated with the help of HNC and BD methods. Hartree-Fock calculations on isolated LiBr pairs and solvated lithium ions yield reliable particle distances and reveal the geometry of the lithium solvation sphere. 相似文献
133.
疏水分配常数用于反相液相色谱保留值的预测 总被引:2,自引:0,他引:2
在反相液相色谱保留值基本方程log k_′=a+_cC_B的基础上,描述了采用疏水分配常数及氢键作用能来预测a、c参数的方法,并系统讨论了疏水分配常数对参数a、c的影响,借此对反相液相色谱宽浓度范围内的保留值进行了预测。 相似文献
134.
对130℃下1,3 二烯基 1,1,3,3 四甲基二硅氧烷(DVDS)/苯乙烯(St)的溶液环化共聚合动力学进行了研究.根据低转化率(<10%)的共聚物组成及环状结构比例,通过参数估计方法,求得环化率与竞聚率,分别为r1=0102、r2=348、rc=00210、Kc=381mol/L、K′c=0389mol/L,同时得到它们95%置信概率的联合置信区间及其交互影响的联合置信区间.表明DVDS的反应活性较St低,其非环状结构自由基具有较强的分子内环化反应能力;环的位阻效应使环状结构DVDS自由基的活性低于其非环状结构自由基. 相似文献
135.
I. M. Krukovskii M. S. Molchanova A. V. Evtushenko V. A. Shlyapochnikov 《Russian Chemical Bulletin》1998,47(7):1266-1273
The ratio between the numbers of structural formulas of C,H,N,O-containing energetic compounds belonging to the classes of
fuels (low values of the oxygen coefficientA), explosives (mediumA), and oxidants (highA values) was studied by a computer generation procedure. The number of the theoretically possible structural formulas was
found to decrease rapidly on going from fuels to explosives and then to oxidants; this observation agrees with the data on
the numbers of various energetic compounds currently used and proposed. The strategy of the search for new compounds with
the specified properties is described in brief, and its applicability to the search for explosives and oxidants with a small
(up to 12) number of atoms in a molecule is evaluated.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1304–1310, July, 1998. 相似文献
136.
酰胺是肽的基本结构单元, 而且在蛋白质的二级结构中与酰胺联系的氢键对蛋白质的稳定起着十分重要的作用. 作为蛋白质模型化合物热力学性质研究的一部分, 报道了甲酰胺在乙二醇水溶液中的稀释焓. 相似文献
137.
Behzad Haghighi Mohammad Reza Hussaindokht Mohammad Reza Bozorgmehr Naser Seyed Matin 《中国化学快报》2007,18(9):1154-1158
In this paper five equations of state are tested for checking their ability to predict the Joule-Thomson inversion curve.These five equations of state are:Mohsennia-Modarres-Mansoori(MMM),Ji-Lemp(JL),modified Soave-Redlich-Kwang(SRK)equation of state by Graboski(MSRK1),modified SRK equation of state by Peneloux and Rauzy(MSRK2),and modified Peng-Robinson (PR)equation of state by Rauzy(PRmr).The investigated equations of state give good prediction of the low-temperature branch of the inversion curve,except for MMM equation of state.The high-temperature branch and the peak of the inversion curve have been observed,in general,to be sensitive to the applied equation of state.The values of the maximum inversion temperature and maximum inversion pressure are calculated for each component used in this work. 相似文献
138.
The predictive accuracy for estimating infinite dilution activity coefficients by a modification of the UNIFAC method wherein the group interaction parameters were based on only data (referred to as -based UNIFAC) has been studied. Estimates and measured values were compared for six prototypical solutes in a series of homologous n-alkanes, l-alcohols and alkanenitrile solvents. Despite the fact that the interaction parameters were derived using only data, this approach still gave serious errors due to several inherent problems in the original UNIFAC model. Its performance is sometimes even poorer than that of the original UNIFAC method. For example for nitromethane in alcohols and p-dioxane in nitriles values predicted by the -based UNIFAC are essentially zero. The large errors for these systems are most likely due to inaccurate interaction parameters in the -based UNIFAC method. 相似文献
139.
以双[对-酰氯苯基]二甲基硅烷和酚酞、四溴酚酞以及双酚A为原料,合成了三种主链含硅聚芳酯,并对聚合物相关的物理性质进行了表征,制成了均质透明的薄膜.采用低真空法测定这些聚合物对H2、O2、N2、CO2、CH4的气体透过速率,并计算出气体透过系数、扩散系数、溶解系数、分离系数.从气体透过性能与聚合物分子结构关系的角度,按照气体透过的溶解-扩散机制,对聚合物的气体透过性能进行了研究,而且着重讨论了聚合物的堆积密度对气体扩散系数的影响,以及聚合物主链中极性链段的百分含量对气体溶解系数和溶解选择性的影响。 相似文献
140.
报道了一种单颗粒微电极制备新方法, 并研究了LaNi4.7Al0.3球形单颗粒微电极的电化学行为. 相似文献