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991.
Fumio Kiyono Hideo Tajima Keiichi Ogasawara Akihiro Yamasaki 《Fluid Phase Equilibria》2005,230(1-2):90-98
A method for determining quadruple points of a two-component system containing a simple hydrate phase is proposed. This method utilizes the quasi-static change of the system along three-phase equilibrium lines and was proved to be able to determine the quadruple points as accurately as the conventional method. By using this method, even though some preparation is necessary, a quadruple point can be determined in just a single experimental run. The behavior of the system near the quadruple points was also examined experimentally, for both the quasi-static and the irreversible change cases. At the quadruple points, the temperature and pressure of the system were kept constant for a while, as at the triple point of water. In both cases, the representative point of the state of the system passed through the quadruple point on a p–T diagram. 相似文献
992.
K. Laihia A. Valkonen E. Kolehmainen R. Suontamo M. Nissinen V. Nikiforov S. Selivanov 《Journal of Molecular Structure》2005,754(1-3):77-84
The 1H and 13C NMR chemical shifts for six toxaphene congeners: 2-exo,3-endo,6-exo,8,9,10-hexachloro- (1), 2-exo,3-endo,5-exo,9,9,10,10-heptachloro- (2), 2-exo,3-endo,6-exo,8,9,10,10-heptachloro- (3), 2-exo,3-endo,5-exo,6-endo,8,9,10-heptachloro- (4), 2-exo,3-endo,5-exo,6-endo,8,9,9,10-octachlorobornane (5) and 2,5-endo,6-exo,8,9,9,10,10-octachloro-2-bornene (6) are reported. Their chemical shift assignments have been obtained by means of Pulsed Field Gradient (PFG) Double Quantum Filtered (DQF) 1H,1H correlation spectroscopy (COSY), PFG 1H,13C Heteronuclear Multiple Quantum Coherence (HMQC) and PFG 1H,13C Heteronuclear Multiple Bond Correlation (HMBC) experiments. A single crystal X-ray structural analysis was made for compounds 1, 3, 4 and 6. The prevalences of two octachlorobornene rotamers (6a,6b) were elucidated by ab initio MO method and single point DFT/GIAO calculations for 13C chemical shifts. Theoretical calculations proved that the single crystal structure of 6 corresponds its most stable conformer in solution. 相似文献
993.
Mauro A. La-Scalea Carla M. Souza Menezes Elizabeth I. Ferreira 《Journal of Molecular Structure》2005,730(1-3):111-120
Diffusion coefficients and electrophoretic mobility are two important physicochemical parameters used in mass transport phenomenon studies. The volume of the solute is required to determine or estimate these parameters. Classical methods, such as the LeBas method are commonly used. However, although valid, this method may represent a boring and time-consuming task, depending on the nature and number of compounds to be calculated. In this study, the volumes of a series of neutral and charged substances of the main functional groups present in organic molecules, amino acids, drugs and diverse compounds, such as cytosine and glucose, were calculated according to the LeBas method (VM) and the AM1 semi-empirical method, VW(AM1). The latter showed to be statistically coincident with the former. Employed as a pure value or corrected by the LeBas molar volume, the AM1 molecular volume was also demonstrated to estimate the diffusion coefficients in infinite aqueous dilution within an acceptable average error, according to the Othmer–Thakar, Wilke–Chang and Hayduk–Laudie methods, as well as the electrophoretic mobility of charged substances, such as carboxylates and protonated amines. According to these results, the AM1 method was seen to be statistically valid to calculate molecular volume. Many advantages in the construction of most diverse structures were noted, as well as a reduction in time and an increase in the quality of the information, when run on molecular modeling software. 相似文献
994.
杨始刚 《理化检验(化学分册)》2004,40(10):586-588,591
建立了农药中间体苯唑醇的分析方法,用指示剂法和电位法对苯唑醇进行了非水滴定的研究,测定结果与高效液相色谱(HPLC)法基本一致,相对标准偏差≤0.20%。 相似文献
995.
Ronova I. A. Eylshina L. B. Vasilyuk A. N. Rusanov A. L. Bulycheva E. G. 《Russian Chemical Bulletin》2002,51(5):820-824
The dependence of the glass transition and initial decomposition temperatures of polyperyleneimide and polynaphthylimide on the conformational rigidity was studied by the Monte Carlo, Kuhn segment, and quantum chemical AM1 methods. The corresponding linear plots can be used for estimation of the glass transition and initial decomposition temperatures when experimental determination is difficult. 相似文献
996.
以乙醇为溶剂, 钛酸四丁酯为前驱体, 用溶剂热法制备了Ag表面修饰的负载型纳米二氧化钛光催化剂. 利用X射线衍射(XRD)、N2吸附-脱附(BET)、透射电子显微镜(TEM)、X射线光电子能谱(XPS)、紫外-可见(UV-Vis)光谱等技术对其进行了系统的表征, 以亚甲基蓝(MB)溶液的脱色降解为模型反应, 考察了不同Ag含量样品的光催化性能. 结果表明: 用溶剂热法制备的样品中TiO2皆为锐钛矿相, 金属Ag颗粒沉积在TiO2表面, 粒径为2 nm左右, 比表面积较溶胶凝胶法制备的样品大大增加, 最高可达151.44 m2·g-1; UV-Vis光谱和光催化实验表明: Ag修饰使TiO2对光的吸收能力大大增强, 吸收带边红移至可见光区, 亚甲基蓝在该复合材料上的光催化降解反应遵循一级反应动力学模型; 溶剂热法制备样品的光催化性能明显好于溶胶凝胶法制备的样品, 在紫外光和可见光下, Ag摩尔分数为5%的样品表现出最佳的光催化活性. 相似文献
997.
998.
999.
New organohalogermanes RGe(OCH2CH2NMe2)2X (R = Ph, X = I (5); R = Me, X = Cl (6) or I (7)) with an intramolecular N→Ge coordination bond were synthesized. According
to the 1H and 13C NMR spectroscopic data, iodides 5 and 7 exist in solution as ionic compounds with the pentacoordinated germanium atom. In
solution of compound 4 (R = Ph, X = Cl), there is an equilibrium between the ionic and covalent forms. The equilibrium shifts
toward the ionic form with increasing solvent polarity or temperature. In solution, chloride 6 is a covalent compound. The
structures and relative stabilities of different isomers of compounds 4–7 were studied by quantum chemical calculations at
the density functional level of theory.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 892–900, May, 2007. 相似文献
1000.
单分散二氧化钛超微粒子的制备 总被引:10,自引:0,他引:10
以四丁氧基钛为原料,采用溶胶-凝胶法制备了超微二氧化钛粉末.改变热处理气氛、升温速率、水与四丁氧基钛的摩尔比以及溶剂,分别得到7nm球形单相锐钛矿以及四方形(40nm×10nm)、球形(44nm)的主相金红石超微粒子. 相似文献