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111.
本文以一维均匀环为基础, 通过添加有限数量的长程连接构造出了一维有限能量约束下的空间网络, 环上任意节点i与j之间存在一条长程连接的概率满足pijα dij-α (α≥ 0),其中dij为节点i与j之间的网格距离, 并且所有长程连接长度总和受到总能量∧=cN(c≥ 0)的约束, N为网络节点总数.通过研究该空间网络上的随机游走过程,存在最优幂指数α0 使得陷阱问题的平均首达时间最短.进一步研究发现,平均首达时间与网络规模N之间存在着幂律关系, 随着网络规模N和总能量∧的增加,最优幂指数α0单调增加,并趋近最优值1.5. 相似文献
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A novel 3D metal-organic coordination polymer Pb(1,4-napdc)(DMF) (1,4-napdc=naphthalene-1,4-dicarboxylate) was synthesized at room temperature using slow vapor diffusion method to grow single crystal that has been analyzed by X-ray diffraction. The crystal belongs to orthorhombic with space group P212121. The unit cell parameters are as fellows: a=0.701 3(2) nm, b=1.407 6(3) nm, c=1.521 5(4) nm, V=1.501 8(6) nm3 and Z=4. In the crystal structure of Pb(1,4-napdc)(DMF), the square grids constructed with paddle-wheel units of Pb(Ⅱ) and 1,4-napdc links stack over each other to generate infinite 3D network, which has square apertures (1.158×1.158 nm2) along the crystallographic a-axis. The thermal stability of compound was investigated by differential scanning calorimetry and thermogravimetric analysis. CCDC: 293617. 相似文献
114.
“合理”QSAR模型是指在了解配体与受体相互作用模式的前提下建立定量构效关系, 这样避开了传统做法仅仅依靠样本集分子自身信息来构建预测模型的诸多弊端. 本文将此思想应用于肽/蛋白质亲和活性的研究当中, 借助于遗传算法作为虚拟受体结合靶点及相互作用模式的筛选手段得到了一种新的建模技术: 肽/蛋白质结合模式遗传虚拟筛选(genetic virtual screening of combinative mode for peptide/protein, GVSC). 该法成功解决了“合理”QSAR研究中的难题, 即大多数情况下受体结构未知而难以了解配基与之发生的结合方式. 分别使用58个血管紧张素转化酶, 18个Camel抗体蛋白cAb-lys3双位点突变残基对GVSC加以检验, 其结果表明GVSC能够较好地阐明配基与受体之间的作用机理, 并能得到优于传统方法的QSAR模型. 相似文献
115.
Investigation of the mean free path of projectile fragments produced in 16O-Em collision at 60 A GeV 下载免费PDF全文
Results are presented for an investigation of the mean free path of projectile fragments with charge 3≤Z≤8, produced by 60 A GeV {}^{16}O in nuclear emulsion. No dependence of mean free path on the distance from the point of the fragment emission is observed and our result is consistent with the nonexistence of anomalons. 相似文献
116.
一组新氨基酸描述子用于肽定量构效关系研究 总被引:2,自引:0,他引:2
用主成分分析从20种天然氨基酸0D~3D结构信息中收集到的共1369个描述子变量得到了一组新氨基酸描述子(SZOTT), 将其用于血管紧张素转化酶抑制剂和苦味二肽结构表征并以偏最小二乘法建立定量构效关系模型, 得复相关系数RCU2分别为0.894和0.908, 留一法交互检验的复相关系数RCV2分别为0.828和0.736, 估计均方根误差RMS分别为0.331和0.195. 研究结果表明, SZOTT描述子含信息量大, 操作简便, 结构表达能力强, 有望在多肽定量构效关系研究中得到进一步推广. 相似文献
117.
对比了大港常压渣油临氮和临氢热反应过程中的胶体稳定性变化。结果表明,随着反应时间的延长,在热反应生焦诱导期内,渣油样品的胶体稳定性迅速下降;开始生焦后,胶体稳定性缓慢下降。从组分组成和组分性质角度,对大港常压渣油样品在热反应过程中胶体稳定性变化原因进行了分析。结果表明,随着反应时间的延长,沥青质含量先上升、后下降,在生焦诱导期结束时达到最大值,与体系胶体稳定性的变化特征相一致。随着热反应的进行,饱和分和轻芳烃组分的含量在上升,重芳烃、轻胶质、中胶质、重胶质含量下降,临氮热反应过程中轻胶质、中胶质、重胶质含量的下降更为显著。对渣油样品各组分的数均相对分子质量和平均偶极矩进行了研究。结果表明,随着热反应的进行,轻、中、重胶质组分的数均相对分子质量和平均偶极矩呈下降趋势,而沥青质的数均相对分子质量和偶极矩先增大后减小,从而使沥青质和胶质的分子性质差别先增加后减小,与体系胶体稳定性的变化趋势一致;同时沥青质的偶极矩变化表明,强极性的沥青质优先聚集生焦、临氢热反应过程中,氢与催化剂的作用有助于抑制沥青质分子量增大和极性增强,从而有助于抑制生焦。 相似文献
118.
119.
Establishing a reliable method to predict the global mean temperature (Te) is of great importance because CO2 reduction activities require political and global cooperation and significant financial resources. The current climate models all seem to predict that the earth's temperature will continue to increase, mainly based on the assumption that CO2 emissions cannot be lowered significantly in the foreseeable future. Given the earth's multifactor climate system, attributing atmospheric CO2 as the only cause for the observed temperature anomaly is most likely an oversimplification; the presence of water (H2O) in the atmosphere should at least be considered. As such, Te is determined by atmospheric water content controlled by solar activity, along with anthropogenic CO2 activities. It is possible that the anthropogenic CO2 activities can be reduced in the future. Based on temperature measurements and thermodynamic data, a new model for predicting Te has been developed. Using this model, past, current, and future CO2 and H2O data can be analyzed and the associated Te calculated. This new, esoteric approach is more accurate than various other models, but has not been reported in the open literature. According to this model, by 2050, Te may increase to 15.5 ℃ under "business-as-usual" emissions. By applying a reasonable green technology activity scenario, Te may be reduced to approximately 14.2 ℃. To achieve CO2 reductions, the scenario described herein predicts a CO2 reduction potential of 513 gigatons in 30 years. This proposed scenario includes various CO2 reduction activities, carbon capturing technology, mineralization, and bio-char production; the most important CO2 reductions by 2050 are expected to be achieved mainly in the electricity, agriculture, and transportation sectors. Other more aggressive and plausible drawdown scenarios have been analyzed as well, yielding CO2 reduction potentials of 1051 and 1747 gigatons, respectively, in 30 years, but they may reduce global food production. It is emphasized that the causes and predictions of the global warming trend should be regarded as open scientific questions because several details concerning the physical processes associated with global warming remain uncertain. For example, the role of solar activities coupled with Milankovitch cycles are not yet fully understood. In addition, other factors, such as ocean CO2 uptake and volcanic activity, may not be negligible. 相似文献
120.
Salvador G. Hernndez‐Vargas Carlos Alberto Cevallos‐Morillo Julio C. Aguilar‐Cordero 《Electroanalysis》2020,32(9):1938-1948
In this work 12 different ionic liquids (ILs) have been used added as co‐binders in the preparation of modified carbon paste electrodes (IL–CPEs) used for the voltammetric analysis of dopamine in Britton‐Robinson buffer. The ionic liquids studied were selected based on three main criteria: (1) increasing chain length of alkyl substituents (studying 1‐ethylimidazolium and ethyl, propyl, butyl, hexyl and decylmethylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids); (2) nature of the counter ion (dicyanamide, bis(trifluoromethylsulfonyl)imide and hexafluorophosphate) in 1‐butyl‐3‐methylimidazolium ionic liquids; and (3) cation ring structures (1‐butyl‐3‐methylimidazolium, 1‐butyl‐1‐methylpiperidinium, 1‐butyl‐1‐methylpyrrolidinium and 1‐butyl‐3‐methylpyridinium) in bis(trifluoromethylsulfonyl)imide or hexafluorophosphate (1‐butyl‐3‐methylimidazolium or 1‐butyl‐3‐methylpyridinium as cations) ionic liquids. The use of IL as co‐binders in IL–CPE results in a general enhancement of both the sensitivity and the reversibility of dopamine oxidation. In square wave voltammetry experiments, the peak current increased up to a 400 % when 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide was used as co‐binder, as compared to the response found with the unmodified CPE. Experimental data provide evidence that electrostatic and steric effects are the most important ones vis‐à‐vis these electrocatalytic effects on the anodic oxidation of dopamine on IL–CPE. The relative hydrophilicity of dicyanamide anions reduced the electrocatalytic effects of the corresponding ionic liquids, while the use of 1‐ethyl‐3‐methylimidazolium hexafluorophosphate or 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide (two relatively small and highly hydrophobic ionic liquids) as co‐binders in IL–CPE resulted in the highest electrocatalytic activity among all of the IL–CPE studied. 相似文献