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61.
Zhen Li Dr. Fei Huang Xin Xiong Dr. Aihua Yan Dr. Haiming Dong Yifeng Xu Dr. Qingyu Gao 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(14):4683-4690
Heterostructured photocatalysis is a significant issue owing to the unique band alignment, improved spectrum absorption, and enhanced photocatalytic activity. However, the construction of uniform, controllable, and effective heterojunctions is still a huge challenge. Herein, NaNbO3/Nb3O7F heterojunctions are fabricated through an in situ corrosion technique for the first time. The influence of phase transformation on the hydrogen evolution reaction (HER) activity is investigated systematically in terms of photocatalytic water splitting for H2 production. Interestingly, the band realignment and good interfacial contact endow the NaNbO3/Nb3O7F heterojunctions with a high HER activity (43.3 mmol g−1 h−1), which is about 2.4 times that of pure Nb3O7F and 1.36 times that of pure NaNbO3. The results may provide some new insights into the corrosion technique and HER activity of novel heterostructured catalysts. 相似文献
62.
63.
顾海明 《高等学校计算数学学报》2001,23(2):101-107
0 引 言考虑下列随机微分方程 :dXtdt =σ(Xt,αt) ζt+b(Xt,αt) t≥ 0 ( 1 .1a) X0 =x ∈RN ( 1 .1b) 此处 ,σ和b分别是定义在RN×A上的矩阵值和向量值函数 ,A是给定的可分空间 ,αt值位于A中的随机过程 更严格地 ,方程 ( 1 .1a)可写成下列形式 :Xt =x + ∫t0 σ(Xs,αs)dBs+ ∫t0 b(Xs,αs)ds t≥ 0 ( 1 .2 )此外 ,Bt 是m 维Brown运动 ,使得 :E(Bt) =0 ,E(B2 t) =t;∫t0 σ(Xs,αs)dBs 是随机积分 我们知道 ,σ ,b若足够光滑 ,则保证了对每一… 相似文献
64.
In this paper, efficient numerical methods are developed for the pricing of American options governed by the Black–Scholes equation. The front-fixing technique is first employed to transform the free boundary of optimal exercise prices to some a priori known temporal line for a one-dimensional parabolic problem via the change of variables. The perfectly matched layer (PML) technique is then applied to the pricing problem for the effective truncation of the semi-infinite domain. Finite element methods using the respective continuous and discontinuous Galerkin discretization are proposed for the resulting truncated PML problems related to the options and Greeks. The free boundary is determined by Newton’s method coupled with the discrete truncated PML problem. Stability and nonnegativeness are established for the approximate solution to the truncated PML problem. Under some weak assumptions on the PML medium parameters, it is also proved that the solution of the truncated PML problem converges to that of the unbounded Black–Scholes equation in the computational domain and decays exponentially in the perfectly matched layer. Numerical experiments are conducted to test the performance of the proposed methods and to compare them with some existing methods. 相似文献
65.
Senmiao Xu Dr. Zheng Wang Prof. Dr. Yuxue Li Prof. Dr. Xumu Zhang Prof. Dr. Haiming Wang Kuiling Ding Prof. Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(10):3021-3035
The mechanism of the chiral phosphoric acid catalyzed Baeyer–Villiger (B–V) reaction of cyclobutanones with hydrogen peroxide was investigated by using a combination of experimental and theoretical methods. Of the two pathways that have been proposed for the present reaction, the pathway involving a peroxyphosphate intermediate is not viable. The reaction progress kinetic analysis indicates that the reaction is partially inhibited by the γ‐lactone product. Initial rate measurements suggest that the reaction follows Michaelis–Menten‐type kinetics consistent with a bifunctional mechanism in which the catalyst is actively involved in both carbonyl addition and the subsequent rearrangement steps through hydrogen‐bonding interactions with the reactants or the intermediate. High‐level quantum chemical calculations strongly support a two‐step concerted mechanism in which the phosphoric acid activates the reactants or the intermediate in a synergistic manner through partial proton transfer. The catalyst simultaneously acts as a general acid, by increasing the electrophilicity of the carbonyl carbon, increases the nucleophilicity of hydrogen peroxide as a Lewis base in the addition step, and facilitates the dissociation of the OH group from the Criegee intermediate in the rearrangement step. The overall reaction is highly exothermic, and the rearrangement of the Criegee intermediate is the rate‐determining step. The observed reactivity of this catalytic B–V reaction also results, in part, from the ring strain in cyclobutanones. The sense of chiral induction is rationalized by the analysis of the relative energies of the competing diastereomeric transition states, in which the steric repulsion between the 3‐substituent of the cyclobutanone and the 3‐ and 3′‐substituents of the catalyst, as well as the entropy and solvent effects, are found to be critically important. 相似文献
66.
Shuo Zhang Linjuan Zhang Haiming Li Jiong Li Zheng Jiang Wangsheng Chu Yuying Huang Jianqiang Wang Ziyu Wu 《Journal of synchrotron radiation》2010,17(5):600-605
To clarify the mechanism of the observed room‐temperature ferromagnetism (RTF), many studies have been focused on dilute magnetic semiconductor systems. Several investigations have demonstrated that oxygen vacancies play a significant role in mediating the RTF behavior so that much effort has been devoted to confirm their presence. In this investigation, X‐ray absorption spectroscopy was combined with ab initio calculations of the electronic structure of Co and Zn in the Zn0.9Co0.1O system before and after annealing, which has been recognized as an effective method of originating oxygen vacancies. A feature at about 20 eV after the rising edge of the Co K‐edge XANES that disappears after annealing has been associated with the presence of an oxygen vacancy located in the second shell surrounding the Co atom. Moreover, Zn K‐edge XANES spectra point out that this oxygen vacancy affects the electronic structure near the Fermi level, in agreement with density functional theory calculations. 相似文献
67.
A least-squares mixed finite element method for nonlinear parabolic problems is investigated in terms of computational efficiency.
An a posteriori error estimator, which is needed in an adaptive refinement algorithm, was composed with the least-squares functional, and
a posteriori errors were effectively estimated. 相似文献
68.
Pan L Liu H Kelly SP Huang X Olson DH Li J 《Chemical communications (Cambridge, England)》2003,(7):854-855
Structural transformation via deliberate and partial topological changes in a grid network structure has led to a three-dimensional, fully recyclable porous material (RPM-2) with a very high sorption capability. 相似文献
69.
Yang X Camblor MA Lee Y Liu H Olson DH 《Journal of the American Chemical Society》2004,126(33):10403-10409
The small-pore pure silica zeolite ITQ-12 has been synthesized with fumed silica as the silica source in the presence of 1,3,4-trimethylimidazolium hydroxide and hydrofluoric acid under hydrothermal conditions at 448 K. Rietveld refinement using synchrotron X-ray diffraction data of the calcined ITQ-12 product taken at 298 K confirms the proposed topology, framework type code ITW, which can be described by a monoclinic unit cell [Si(24)O(48)] having Cm symmetry. Unit cell parameters are a = 10.3360(4), b = 15.0177(6), and c = 8.8639(4) A, beta = 105.356(3) degrees, and cell volume V = 1326.76(9) A(3). For as-synthesized ITQ-12, the occluded fluoride anion is located inside the double four-membered ring, while the flat 1,3,4-trimethylimidazolium cation lies on the equatorial plane of the slit-shaped [4(4)5(4)6(4)8(4)] cage, with its longest dimension in the [010] direction. The monoclinic unit cell |(C(6)N(2)H(11))(+)(2)F(-)(2)|[Si(24)O(48)], having Cm symmetry, has parameters a = 10.4478(3), b = 14.9854(4), and c = 8.8366(3) A, beta = 105.935(2) degrees, and cell volume V = 1330.34(7) A(3) at 298 K. Cooperative structure-directing effects during the crystallization of ITQ-12 are discussed in terms of the structure of the as-made material. 相似文献
70.
本文拟定一种新的分光光度法分析水或废水中的元素磷(黄磷)。水中元素磷经有机溶剂萃取后,与硝酸银溶液反应,生成亮黄色溶液,直接进行分光光度测定。检测下限0.01μg黄磷;相对标准偏差0%~8%;回收率88%~100%。方法简单、快速、选择性好、精密度和准确度高,无毒,安全。 相似文献