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81.
A new palladium-catalyzed C-H amination of aryl enamines for the synthesis of trifluoromethylated indoles is established. The attractive features of this transformation are the use of atom-economical O2 as the oxidant and easily prepared enamines as substrates. A variety of pharmaceutically important 2-trifluoromethyl indoles can be targeted in moderate to good yields with good functional compatibility.  相似文献   
82.
According to the integral type constitutive relation of linear coupled thermoviscoelasticity, a mathematical model of thin plates is set up by the introduction of “structural functions” and “thermal functions” in the sense of the Kirchhoff’s hypothesis. The corresponding integral type variational formulations are presented by means of modern convolution bilinear forms as well as classical Cartesian bilinear forms. The Ritz method in the spatial domain and the differentiating method in the temporal domain are used to approximate the mathematical model in a system of rectangular Cartesian coordinates. By properties of inequality and parabola, the structure of dynamic solution to vibration of a thermoviscoelastic thin plate under a harmonic thermal load is studied in the space splayed by material parameter and loading parameter. The influences of thermal excitation frequency, mechanical relaxation time and thermal relaxation time on amplitude and phase difference of steady-state vibration of a square plate are investigated by amplitude-frequency analysis and phase-frequency analysis. Double-peak resonance vibration of thermoviscoelastic plates exists for given parameters.  相似文献   
83.
Computations of wall distances still play a key role in modern turbulence modeling. Motivated by the expense involved in the computation, an approach solving partial differential equations is considered. An Euler-like transport equation is proposed based on the Eikonal equation. Thus, the efficient algorithms and code components developed for solving transport equations such as Euler and Navier-Stokes equations can be reused. This article provides a detailed implementation of the transport equation in the Cartesian coordinates based on the code of computational fluid dynamics for missiles (MICFD) of Beihang University. The transport equation is robust and rapidly convergent by the implicit lower-upper symmetric Gauss-Seidel (LUSGS) time advancement and upwind spatial discretization. Geometric derivatives must also be upwind determined to ensure accuracy. Special treatments on initial and boundary conditions are discussed. This distance solving approach is successfully applied on several complex geometries with 1-1 blocking or overset grids.  相似文献   
84.
Epigoitrin is the main bioactive constituent of an important traditional Chinese herbal medicine, Radix isatidis. Reported pharmacological effects of epigoitrin include antiviral, anticancer, and antithyroid activities. Extensive biological exploration of epigoitrin was constrained by the limited natural source. This article describes our continued effort toward chemical preparation of epigoitrin from the readily available L-ascorbic acid. Our new developed synthetic route is composed of nine steps, with an overall yield of 17%.  相似文献   
85.
Chiral organophosphine-catalyzed enantioselective Rauhut-Currier reaction has been disclosed for the first time. With L-valine-derived phosphinothiourea, the intramolecular Rauhut-Currier reaction of bis(enones) was achieved in good yields (up to 99%) with excellent enantioselectivities (up to 99.4% ee).  相似文献   
86.
Journal of Thermal Analysis and Calorimetry - A series of dicarboxylic dihydrazide compounds (DCDH-R-n) were prepared and used as nucleating agents for isotactic polypropylene (iPP). To investigate...  相似文献   
87.
Well-defined poly(dimethylsiloxane)-b-poly(2,2,3,3,4,4,4-heptafluorobutyl methacrylate-b-poly(styrene) (PDMS-b-PHFBMA-b-PS) triblock copolymers were prepared by two-step reversible addition-fragmentation chain transfer (RAFT) polymerization. The two-step RAFT polymerization proceeded in a controlled manner as demonstrated by the macromolecular characteristics of the blocks and corresponding polymerization kinetic data. Furthermore, surface properties and morphologies of the polymers were investigated with static water contact angle (WCA) measurement, X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM) and atomic force microscopy (AFM) which showed low surface energy and microphase-separation surfaces.  相似文献   
88.
Abstract  The title compound (common name eplerenone), C24H30O6, is an aldosterone receptor antagonist. From the isopropyl acetate solution the compound crystallizes in monoclinic space group P 21 with a = 8.811(1) ?, b = 11.250(1) ?, c = 11.079(1) ?, β = 93.822(12)°, Z = 2. The molecule contains three six membered rings, two five membered rings and one three membered ring. Both five membered rings display envelope conformation, whereas three six membered rings show different conformation: chair, half-chair and envelope. In the crystal the eplerenone molecules link to one another via intermolecular weak C–H···O hydrogen bonding to form the smaller cavity of 12.0(1) ?3 between eplerenone molecules, no solvent molecule filled in this cavity. Index Abstract  In the title molecule three six-membered rings show different conformation. Weak C–H···O hydrogen bonding links adjacent molecules to form the small cavity 12.0(1) ?3, no solvent molecule filled in the cavity.   相似文献   
89.
吴静静  唐鑫  龙飞  唐壁玉 《物理学报》2017,66(13):137101-137101
采用基于密度泛函理论的广义梯度近似平面波赝势方法,探究四种ZnO-Σ7(1230)孪晶界中V_(Zn)-N_O-H复合体的电子结构和p型导电机理.计算结果表明,在ZnO-Σ7(1230)孪晶界中,N掺杂后会与锌空位(V_(Zn))、氢填隙(Hi)等点缺陷结合,进而形成V_(Zn)-N_O-H复合体,并出现在孪晶中的晶格应变集中区.此外,四种孪晶界中孪晶GB7a有利于V_(Zn)-N_O-H离化能降低,从而使其表现出浅受主特征.分析显示特殊的孪晶结构导致了氮替位(N_O)与近邻的O原子间距离缩短,阴离子之间发生相互作用,导致禁带中的空带能级下降,降低了电子跃迁所需能量.这一结果也说明GB7a孪晶界中的V_(Zn)-N_O-H可能成为N掺杂ZnO材料的p型导电的来源之一.  相似文献   
90.
The title compound including a stable nitroxide radical was synthesized by a reaction of N,N-diisopropylcarbondiimide (DIC) with 2,2,5,5-tetramethyl-1-oxo-3-pyrroline-3-carboxylic acid (TPCO) in an EtOAc solution under nitrogen atmosphere. From 1:1 EtOAc/hexane the compound crystallizes in triclinic space group P with a = 11.078(2), b = 11.970(2), c = 15.746(3) Å, = 105.41(3), = 103.47(3), = 106.52(3)°, and Z = 4. In an asymmetric unit two molecules assemble with each other in similar bond distances and angles but show crystallographically independent conformation. A normal single C–N bond is observed in the title compound, other than the partial double C=N bond shown in the parent urea. A longer N–O distance of 1.26 Å implies the existence of a single electron bond between N and O atoms, which stabilizes the radical molecule.  相似文献   
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