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51.
Mesoporous WO3–TiO2 composite films were prepared by a sol gel based two stage dip coating method and subsequent annealing at 450, 500 and 600 °C. An organically modified silicate based templating strategy was adopted in order to obtain a mesoporous structure. The composite films were prepared on ITO coated glass substrates. The porosity, morphology, and microstructures of the resultant products were characterized by scanning electron microscopy, N2 adsorption–desorption measurements, μ-Raman spectroscopy and X-ray diffraction. Calcination of the films at 450, and 500 °C resulted in mixed hexagonal (h) plus monoclinic phases, and pure monoclinic (m) phase of WO3, respectively. The degree of crystallization of TiO2 present in these composite films was not evident. The composite films annealed at 600 °C, however, consist of orthorhombic (o) WO3 and anatase TiO2. It was found that the o-WO3 phase was stabilized by nanocrystalline anatase TiO2. The thus obtained mesoporous WO3–TiO2 composite films were dye sensitized and applied for the construction of photochromic devices. The device constructed using dye sensitized WO3–TiO2 composite layer heat treated at 600 °C showed an optical modulation of 51 % in the NIR region, whereas the devices based on the composite layers heat treated at 450, and 500 °C showed only a moderate optical modulation of 24.9, and 38 %, respectively. This remarkable difference in the transmittance response is attributed to nanocrystalline anatase TiO2 embedded in the orthorhombic WO3 matrix of the WO3–TiO2 composite layer annealed at 600 °C.  相似文献   
52.
The drugs under study; repaglinide (Repag), flubendazole (Flu), robenidine hydrochloride (Roben) and danofloxacin (Dano) are antidiabetic, anthelmintic, anticoccidial, and antibiotic drugs. In the present study, they are investigated using electron impact mass spectral (EI-MS) fragmentation at 70 eV, in comparison with thermal analyses measurements (TGA/DrTGA and DTA) and molecular orbital calculation (MO). Semi-empirical MO calculation, AM1 procedure, has been carried out on Repag, Flu, Roben and Dano both as neutral molecules (in TA) and the corresponding positively charged species (in MS). The calculated MO parameters include bond length, bond order, charge distribution on different atoms and heat of formation. The fragmentation pathways of Repag, Flu, Roben and Dano in EI-MS led to the formation of important primary and secondary fragment ions. The mechanism of formation of some important daughter ions can be illuminated from comparing with that obtained using mass spectrometer through the accurate mass measurement determination. The MO provides a base for fine distinction among sites of initial bond cleavage and subsequent fragmentation of drug molecules in both thermal analysis and MS techniques. The activation thermodynamic parameters, such as, (activation energy E1), (enthalpy ΔH1), (entropy ΔS1) and (Gibbs free energy ΔG1) are calculated from the DrTGA curves using Coats–Redfern and Horowitz–Mitzger methods.  相似文献   
53.
Abstract

A convenient synthesis of a series of pyrazole, pyridine, pyridinethione, pyridazine, pyrazolo[3,4-b]pyridine, imidazo[1,2-a]pyrimidine, and pyrazolo[5,1-c][1 Kumar , R. 5-(1-Substituted)alkyl pyrimidine nucleosides as antiviral (herpes) agents . Curr. Med. Chem. 2004 , 11 , 27492766 . [Google Scholar] 2 Holy , A. ; Günter , J. ; Dvoráková , H. ; Masojídková , M. ; Andrei , G. ; Snoeck , R. ; Balzarini , J. ; De Clercq , E. Structure–antiviral activity relationship in the series of pyrimidine and purine N-[2-(2-phosphonomethoxy)ethyl] nucleotide analogues, 1: Derivatives substituted at the carbon atoms of the base . J. Med. Chem. 1999 , 42 , 20642086 . [Google Scholar] 4 Brandes , W. ; Daum , W. ; Krauss , P. Fungicidal oxime ethers. Ger. Patent 2,623,847, 1977; Chem. Abstr . 1978 , 88 , 120822h . [Google Scholar]]triazine derivatives incorporating a pyrimidine moiety, via the reactions of the versatile, readily accessible 3-oxo-N-(pyrimid-2-yl)butanamide with the appropriate reagents, is described.  相似文献   
54.
ZnO films with preferred orientation along the (0 0 2) plane were successfully deposited by the sol-gel method using Zn(CH3COO)2.2H2O as starting material and inorganic precursor. A homogeneous and stable solution was prepared by dissolving the zinc acetate in a solution of ethanol and monoethanolamine. Thin films are obtained by spin-coating on glass substrates. ZnO films were obtained by preheating the spin-coated films at 300 degrees C for 10 min after each coating and postheating upto 550 degrees C for 2h. The as-deposited films are transformed into mono-oriented ZnO upon thermal treatment. The films consist of spongy particles aggregates with an uniform size and homogenous surface. The films aim to be used in optoelectronic devices. Raman spectroscopy from ZnO films and deposit solutions has been investigated. New Raman results of the deposit solution suggest that Zn-O bond forms first in solution and that these entities play the role of germs initiating the crystallization mechanisms during films annealing. Raman spectra of the annealed films show the presence of a compressive stress within the film structure.  相似文献   
55.
Periodic density functional theory calculations are used to discuss the existence of metal tetraborides MB4 with divalent metals. Tetraborides which contain metal atoms inserted in a three-dimensional boron network made of B6 octahedra and B2 dumbbells exhibit a pseudo energy gap for a count of 60 valence electrons per M4(B6)2(B2)2 formula unit. Such a count satisfies the stability electron requirement for B6(2-) (20 electrons) octahedra and B2(2-) (8 electrons) units and allows the filling of two supplementary low-lying bands deriving from the valence metallic d atomic orbitals. This favored electron count is not reached for CaB4 which is then formally deficient by one electron per metal atom. This indicates that CaB4 is unlikely to exist without n-doping.  相似文献   
56.
Treatment of 1-(5-acetyl-3,4-dimethythieno[2,3-b]thiophene-2yl)ethanone (1) with dimethylformamide dimethyl acetal afforded enaminone derivative 2, which reacted with amino derivatives to give the corresponding bis-pyrimidine, bis-pyrazole, bis-triazolo-pyrimidine and bis-benzoimidazopyrimidine derivatives.  相似文献   
57.
In this work, the n-type GaAs films were grown on p-type GaAs single crystalline substrate by metal organic chemical vapor deposition (MOCVD). The temperature dependence of the current density–voltage (JV) characteristics of n-GaAs/p-GaAs homojunction contacts were measured in the temperature range 293–413 K. These characteristics showed a rectifying behavior consistent with a potential barrier formed at the interface. The forward current density–voltage characteristics under low voltage biasing were explained on the basis of thermionic emission mechanism. The high values of ideality factor (n) may be ascribed to the presence of an interfacial layer. Analysis of the experimental data under the reverse voltage biasing suggests a dominant mechanism was found to be a Schottky effect. The impedance properties and the alternating current (ac) conductivity of n-GaAs/p-GaAs homojunction were investigated as a function of frequency and temperature. The ac conductivity was found to obey the universal power law. The variation of the exponent s with the temperature suggested that the conduction mechanism is an overlapping large-polaron tunneling (OLPT) model associated with correlated barrier hopping (CBH) model at the higher temperature.  相似文献   
58.
Anatase nanocrystalline TiO2 thin films were obtained by a sol–gel dip‐coating method, in which the nanocrystallization is effected by a simple hot water treatment of the deposited films at temperatures below 90 °C under atmospheric pressure for 1 h. The dip‐coating sol was prepared by reacting titanium tetra‐n‐butoxide [Ti(OnBu)4] with polyethylene glycol (PEG) in ethanol. Films obtained from a sol that do not contain PEG show no sign of crystallization, demonstrating the importance of PEG in the crystallization process. Raman studies of reaction dynamics show that PEG undergoes a nucleophilic substitution reaction replacing butoxy groups in Ti(OnBu)4. Stoichiometric reactions of Ti(OnBu)4 with PEG in polar and nonpolar solvents were performed, and they yielded different titanium–PEG hybrid polymers, which were isolated and characterized by various spectroscopic techniques such as IR, Raman, solid‐state NMR and MALDI‐TOF‐MS. NMR studies evidenced the location and the way in which PEG is bonded with titanium atoms in the titanium–PEG hybrid polymers. On the basis of these studies, we have proposed structures for these polymers. It is demonstrated that the structure of the obtained polymers plays an important role in the formation of anatase TiO2 nanoparticles in hot water at temperatures below 90 °C under atmospheric pressure. Copyright © 2009 John Wiley & Sons, Ltd.  相似文献   
59.
Novel chromeno[2,3‐d]pyrimidinyl and bis(chromeno[2,3‐d]pyrimidinyl)phosphines and chromeno[2′,3′:4,5]pyrimido[2,1‐d][1,3,5,2]triazaphosphinine were obtained in a simple one‐pot procedure via treatment of 2‐imino‐2H‐chromene‐3‐carboxamide with phenyl phosphorus isothiocyanates. Possible reaction mechanisms were proposed. The structures of the obtained products were confirmed by elemental analyses and spectral tools.  相似文献   
60.
The present paper is the lead article in a three‐part series on anisotropic mesh adaptation and its applications to structured and unstructured meshes. A flexible approach is proposed and tested on two‐dimensional, inviscid and viscous, finite volume and finite element flow solvers, over a wide range of speeds. The directional properties of an interpolation‐based error estimate, extracted from the Hessian of the solution, are used to control the size and orientation of mesh edges. The approach is encapsulated into an edge‐based anisotropic mesh optimization methodology (MOM), which uses a judicious sequence of four local operations: refinement, coarsening, edge swapping and point movement, to equi‐distribute the error estimate along all edges, without any recourse to remeshing. The mesh adaptation convergence of the MOM loop is carefully studied for a wide variety of test cases. The mesh optimization generic coupling of MOM with finite volume and finite element flow solvers is shown to yield the same final mesh no matter what the starting point is. It is also shown that on such optimized meshes, the need for computational fluid dynamics (CFD) stabilization artifices, such as upwinding or artificial viscosity, are drastically reduced, if not altogether eliminated, in most well‐posed formulations. These two conclusions can be considered significant steps towards mesh‐independent and solver‐independent CFD. The structure of the three‐part series is thus, 1, general principles; 2, methodology and applications to structured and unstructured grids; 3, applications to three‐dimensional flows. Copyright © 2000 John Wiley & Sons, Ltd.  相似文献   
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