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21.
Leqi Sang Yunlin Wang Cheng Zong Pengfei Wang Huazhong Zhang Dan Guo Beilei Yuan Yong Pan 《Molecules (Basel, Switzerland)》2022,27(18)
With the development and application of nanomaterials, their impact on the environment and organisms has attracted attention. As a common nanomaterial, nano-titanium dioxide (nano-TiO2) has adsorption properties to heavy metals in the environment. Quantitative structure-activity relationship (QSAR) is often used to predict the cytotoxicity of a single substance. However, there is little research on the toxicity of interaction between nanomaterials and other substances. In this study, we exposed human renal cortex proximal tubule epithelial (HK-2) cells to mixtures of eight heavy metals with nano-TiO2, measured absorbance values by CCK-8, and calculated cell viability. PLS and two ensemble learning algorithms are used to build multiple QSAR models for data sets, and the test set R2 is increased from 0.38 to 0.78 and 0.85, and RMSE is decreased from 0.18 to 0.12 and 0.10. After selecting the better random forest algorithm, the K-means clustering algorithm is used to continue to optimize the model, increasing the test set R2 to 0.95 and decreasing the RMSE to 0.08 and 0.06. As a reliable machine algorithm, random forest can be used to predict the toxicity of the mixture of nano-metal oxides and heavy metals. The cluster analysis can effectively improve the stability and predictability of the model, and provide a new idea for the prediction of cytotoxicity model in the future. 相似文献
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You-Gang Zhang Xia-Xia Liu Jian-Cheng Zong Yang-Teng-Jiao Zhang Rong Dong Na Wang Zhi-Hui Ma Li Li Shang-Long Wang Yan-Ling Mu Song-Song Wang Zi-Min Liu Li-Wen Han 《Molecules (Basel, Switzerland)》2022,27(13)
Phytotherapy offers obvious advantages in the intervention of Coronary Artery Disease (CAD), but it is difficult to clarify the working mechanisms of the medicinal materials it uses. DGS is a natural vasoprotective combination that was screened out in our previous research, yet its potential components and mechanisms are unknown. Therefore, in this study, HPLC-MS and network pharmacology were employed to identify the active components and key signaling pathways of DGS. Transgenic zebrafish and HUVECs cell assays were used to evaluate the effectiveness of DGS. A total of 37 potentially active compounds were identified that interacted with 112 potential targets of CAD. Furthermore, PI3K-Akt, MAPK, relaxin, VEGF, and other signal pathways were determined to be the most promising DGS-mediated pathways. NO kit, ELISA, and Western blot results showed that DGS significantly promoted NO and VEGFA secretion via the upregulation of VEGFR2 expression and the phosphorylation of Akt, Erk1/2, and eNOS to cause angiogenesis and vasodilation. The result of dynamics molecular docking indicated that Salvianolic acid C may be a key active component of DGS in the treatment of CAD. In conclusion, this study has shed light on the network molecular mechanism of DGS for the intervention of CAD using a network pharmacology-driven strategy for the first time to aid in the intervention of CAD. 相似文献
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PEMFC催化剂的研究:自制抗CO中毒Pt-Ru/C电催化剂的性质 总被引:4,自引:0,他引:4
用胶体法制备了抗CO中毒PEMFC阳极Pt-Ru/C电催化剂(标记为THYT-2),对 比研究了THYT-2与Johnson Matthey (JM)公司同类品牌Pt-Ru/C催化剂的电化学及 其它物理化学性能。结果表明,THYT-2电催化剂在甲醇燃料电池和CO/H_2(Φ_ (CO) = 1 * 10~(-4))的氢氧燃料电池中的电催化行为与JM催化剂相当,但THYT- 2在低浓度CO氢气燃料中的电池性能更好。两种催化剂的其它物理化学性质具有类 似性:XPS分析结果表明THYT-2和JM催化剂 中都有三种不同价态的Pt存在:即金 属态Pt(0)、氧化态Pt(II)和Pt(IV)。HRTEM测试结果表明两种催化剂的粒径处在2 ~3 mn左右,这可能是它们拥有良好电化学性能的主要原因之一。本文还对催化剂 中Pt与Ru组分的分布和相互作用进行了讨论,提出了改进Pt-Ru/C电催化剂的思路 。 相似文献
26.
Zong‐Jie Guan Jiu‐Lian Zeng Shang‐Fu Yuan Feng Hu Dr. Yu‐Mei Lin Prof. Quan‐Ming Wang 《Angewandte Chemie (International ed. in English)》2018,57(20):5703-5707
The controlled synthesis and structure determination of a bimetallic nanocluster Au57Ag53(C≡CPh)40Br12 (Au57Ag53) is presented. The metal core has a four‐shell Au2M3@Au34@Ag51 @Au20 (M=1/3 Au+2/3 Ag) architecture. In contrast to the previously reported large nanoclusters that have highly symmetric kernel structures, the metal atoms in Au57Ag53 are arranged in an irregular manner with C1 symmetry. This cluster exhibits excellent thermal stability and is robust under oxidative or basic conditions. The silver precursors play a key role in dictating the structures of the nanoclusters, which suggests the importance of the counteranions used. 相似文献
27.
本文以交联聚丙烯酰胺对尿酶包埋进行了研究,制备出了球形固定化尿酶,其含酶量高(1份酶对1份聚合物),相对活性为50%左右,对尿素的分解活性:120m/ml(固定化尿酶,37℃,2小时),提高了稳定性,在4℃下,66天后活性降低8%,106天后活性降低22%,37℃下11天后活性降低18%,并且不泄漏酶。基于以上特点,该固定化尿酶为吸附型人工肾提供了一个较合适的活性材料。 相似文献
28.
Rui‐Rong Ye Dr. Cai‐Ping Tan Mu‐He Chen Liang Hao Prof. Liang‐Nian Ji Prof. Zong‐Wan Mao 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(23):7800-7809
Elucidation of relationship among chemical structure, cellular uptake, localization, and biological activity of anticancer metal complexes is important for the understanding of their mechanisms of action. Organometallic rhenium(I) tricarbonyl compounds have emerged as potential multifunctional anticancer drug candidates that can integrate therapeutic and imaging capabilities in a single molecule. Herein, two mononuclear phosphorescent rhenium(I) complexes ( Re1 and Re2 ), along with their corresponding dinuclear complexes ( Re3 and Re4 ), were designed and synthesized as potent anticancer agents. The subcellular accumulation of Re1–Re4 was conveniently analyzed by confocal microscopy in situ in live cells by utilizing their intrinsic phosphorescence. We found that increased lipophilicity of the bidentate ligands could enhance their cellular uptake, leading to improved anticancer efficacy. The dinuclear complexes were more potent than the mononuclear counterparts. The molecular anticancer mechanisms of action evoked by Re3 and Re4 were explored in detail. Re3 with a lower lipophilicity localizes to lysosomes and induces caspase‐independent apoptosis, whereas Re4 with higher lipophilicity specially accumulates in mitochondria and induces caspase‐independent paraptosis in cancer cells. Our study demonstrates that subcellular localization is crucial for the anticancer mechanisms of these phosphorescent rhenium(I) complexes. 相似文献
29.
Dr. Zhen Lei Zong‐Jie Guan Dr. Xiao‐Li Pei Shang‐Fu Yuan Xian‐Kai Wan Jin‐Yuan Zhang Prof.Dr. Quan‐Ming Wang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(32):11156-11160
A red–near‐IR dual‐emissive nanocluster with the composition [Au10Ag2(2‐py?C≡C)3(dppy)6](BF4)5 ( 1 ; 2‐py?C≡C is 2‐pyridylethynyl, dppy=2‐pyridyldiphenylphosphine) has been synthesized. Single‐crystal X‐ray structural analysis reveals that 1 has a trigonal bipyramidal Au10Ag2 core that contains a planar Au4(2‐py?C≡C)3 unit sandwiched by two Au3Ag(dppy)3 motifs. Cluster 1 shows intense red–NIR dual emission in solution. The visible emission originates from metal‐to‐ligand charge transfer (MLCT) from silver atoms to phosphine ligands in the Au3Ag(dppy)3 motifs, and the intense NIR emission is associated with the participation of 2‐pyridylethynyl in the frontier orbitals of the cluster, which is confirmed by a time‐dependent density functional theory (TD‐DFT) calculation. 相似文献
30.
研究多重散射效应对舰船尾流气泡群光散射强度和偏振特征的影响是舰船光尾流探测以及新型光自导鱼雷研究的基础. 基于矢量Monte Carlo方法建立了舰船尾流气泡群激光后向探测仿真模型, 重点研究了尾流气泡群的多重散射机理,分析了多重散射效应、尾流气泡群密度对回波信号强度和偏振特征的影响规律. 基于粒子碰撞重要性抽样的基本思想, 在传统能量接收方法的基础上, 提出了回波光子偏振贡献接收方法和回波信号偏振信息统计方法, 解决了小视场系统光子返回概率低无法形成回波能量的难题. 构建了模拟尾流气泡群激光散射强度和偏振探测实验平台, 从实验的角度验证了模拟结果的准确性. 实验和模拟结果的一致性表明, 利用回波强度、偏振信息可表征气泡群距离、密度信息, 从而可对舰船尾流特别是低密度尾流进行高精度的探测和辨识.
关键词:
Monte Carlo
偏振
多重散射
气泡 相似文献