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91.
AymanA. Abdel‐Shafi PaulD. Beer RogerJ. Mortimer Francis Wilkinson 《Helvetica chimica acta》2001,84(9):2784-2795
Photophysical properties in dilute MeCN solution are reported for seven RuII complexes containing two 2,2′‐bipyridine (bpy) ligands and different third ligands, six of which contain a variety of 4,4′‐carboxamide‐disubstituted 2,2′‐bipyridines, for one complex containing no 2,2′‐bipyridine, but 2 of these different ligands, for three multinuclear RuII complexes containing 2 or 4 [Ru(bpy)2] moieties and also coordinated via 4,4′‐carboxamide‐disubstituted 2,2′‐bipyridine ligands, and for the complex [(Ru(bpy)2(L)]2+ where L is N,N′‐([2,2′‐bipyridine]‐4,4′‐diyl)bis[3‐methoxypropanamide]. Absorption maxima are red‐shifted with respect to [Ru(bpy)3]2+, as are phosphorescence maxima which vary from 622 to 656 nm. The lifetimes of the lowest excited triplet metal‐to‐ligand charge transfer states 3MLCT in de‐aerated MeCN are equal to or longer than for [Ru(bpy)3]2+ and vary considerably, i.e., from 0.86 to 1.71 μs. Rate constants kq for quenching by O2 of the 3MLCT states were measured and found to be well below diffusion‐controlled, ranging from 1.2 to 2.0⋅109 dm3 mol−1 s−1. The efficiencies f of singlet‐oxygen formation during oxygen quenching of these 3MLCT states are relatively high, namely 0.53 – 0.89. The product of kq and f gives the net rate constant k for quenching due to energy transfer to produce singlet oxygen, and kq−k equals k, the net rate constant for quenching due to energy dissipation of the excited 3MLCT states without energy transfer. The quenching rate constants were both found to correlate with ΔGCT, the free‐energy change for charge transfer from the excited Ru complex to oxygen, and the relative and absolute values of these rate constants are discussed. 相似文献
92.
Rifaat Hilal Ahmed A. Abdel Khalek Shabaan A. K. Elroby 《International journal of quantum chemistry》2005,103(3):332-343
The ground‐state equilibrium geometries of benzothiazole, benzoxazole, and benzimidazole were optimized at the density functional theory (DFT)/6‐31G** level of theory. Proton affinities on each of the possible sites in the studied series of compounds have been calculated at the DFT/6‐31G**/6‐311++G** level. The results indicate clearly that N‐site protonation is strongly favored over X‐site protonation (X = NH, O, S) for the series studied. Correlation of the computed proton affinities to the energy (EHOMO) of the highest occupied MO in the gas phase and in solution has been explored and discussed. A comprehensive investigation of the effect of solvent on the process of protonation of the studied compounds has been performed. Different dielectric continuum models (i.e., Onsager, PCM, and IPCM) have been tested; their performance and range of applicability are reported and discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
93.
W.S. Abdel Halim 《Applied Surface Science》2007,253(22):8974-8980
The adsorption of carbon monoxide at the defect-free (1 0 0), (1 1 0) and (2 1 0) five-atomic layer slab of the three oxides: MgO, CaO, and SrO has been investigated using the periodic Hartree-Fock level of ab initio theory, together with the 1 × 1 supercell model. All the calculated CO/oxide interaction energies exhibit exothermic character. The HF interaction energies increase monotonically in the order MgO < CaO < SrO. The surface morphology of adsorbate/substrate interaction is confirmed by considering relaxation energies, Mulliken population analysis, charge density contours, and electrostatic potential maps. 相似文献
94.
The effects of surface tension and adsorption on the electrohydrodynamic Kelvin-Helmholtz instability are studied. The system is stressed by a normal electric field such that it allows for the presence of surface charges at the interface. The method used is that of multiple scales. The nonlinear Schrödinger equation describing the behavior of the disturbed system is derived. The stability of the perturbed system is discussed both analytically and numerically and the stability diagrams are obtained. At the critical point, a generalized formulation of the evolution equation is developed, which leads to the nonlinear Klein-Gordon equation. The various stability criteria are derived from this equation. 相似文献
95.
96.
Exploiting the 1,2,3‐Triazole Moiety to Generate Carbazole Molecular Architectures through Click Approach 下载免费PDF全文
Mohamed A. Ameen Kamal M. El‐Shaieb Asmaa H. Mohamed Fathy F. Abdel‐Latif 《Journal of heterocyclic chemistry》2015,52(6):1718-1722
Reaction of 3,6‐dichlorocarbazole with propargyl bromide in the presence of a basic medium gave an N‐propargylated carbazole. The latter compound was converted into molecular architectures containing 1,2,3‐triazole moiety through Cu(I)‐catalyzed 1,3‐cycloaddition reaction with different azides. Similarly, 2‐azidomethyl benzothiazole was cliched with N‐Boc‐protected N´‐propargyl glutamate to give the biomolecule 2‐triazolylmethyl product. 相似文献
97.
Aziz N. Abdel 《Fluid Dynamics》1993,28(5):736-738
The phenomenon of thermal relaxation of the gas bubbles in a fluid behind a shock front is analyzed. The approach to solving the problem of heat transfer between a gas bubble and a fluid developed by the author is used to obtain a solution describing the initial stage of bubble collapse behind the shock front.Translated from Izvestiya Rossiiskoi Akademii Nauk, Mekhanika Zhidkosti i Gaza, No. 5, pp. 187–189, September–October, 1993. 相似文献
98.
Ahmed M. M. Soliman Mahmoud. Abd El‐Aleem. Ali. Ali. El‐Remaily Adel. A. Sultan Hossam. Abdel‐Ghany 《Journal of heterocyclic chemistry》2014,51(5):1476-1481
5‐Amino‐3‐anilino‐1H‐pyrazole‐4‐carbonitrile 1 was alkylated with various halo reagents under phase transfer conditions to give the corresponding imidazopyrazole derivatives 2a , 2b , 2c , 3 , 4 , 5 , 6 . Pyrazolo[1,5‐a] pyrimidine derivatives 11 , 12 , 13 , 14 were prepared by treating compound 1 with different dicarbonyl reagents, namely, diethymalonate, ethyl 3‐oxo‐3‐phenylpropanoate, pentane‐2,4‐dione or ethyl 3‐oxobutanoate. 相似文献
99.
The aim of the present study was to determine the content of capsaicin and dihydrocapsaicin in Capsicum samples collected from city markets in Riyadh (Saudi Arabia), calculate their pungency in Scoville heat units (SHU) and evaluate the average daily intake of capsaicin for the population of Riyadh. The investigated samples consisted of hot chillies, red chillies, green chillies, green peppers, red peppers and yellow peppers. Extraction of capsaicinoids was done using ethanol as solvent, while high performance liquid chromatography (HPLC) was used for separation, identification and quantitation of the components. The limit of detection (LOD) of the method was 0.09 and 0.10 μg/g for capsaicin and dihydrocapsaicin, respectively, while the limit of quantification (LOQ) was 0.30 and 0.36 μg/g for capsaicin and dihydrocapsaicin, respectively. Hot chillies showed the highest concentration of capsaicin (4249.0 ± 190.3 μg/g) and the highest pungency level (67984.60 SHU), whereas green peppers had the lowest detected concentration (1.0 ± 0.9 μg/g); green peppers, red peppers and yellow peppers were non pungent. The mean consumption of peppers for Riyadh city population was determined to be 15.5 g/person/day while the daily capsaicin intake was 7.584 mg/person/day. 相似文献
100.
Alexei A. Gaivoronski Abdel Lisser Rafael Lopez Hu Xu 《Journal of Global Optimization》2011,49(3):397-413
This paper is dedicated to a study of different extensions of the classical knapsack problem to the case when different elements
of the problem formulation are subject to a degree of uncertainty described by random variables. This brings the knapsack
problem into the realm of stochastic programming. Two different model formulations are proposed, based on the introduction
of probability constraints. The first one is a static quadratic knapsack with a probability constraint on the capacity of
the knapsack. The second one is a two-stage quadratic knapsack model, with recourse, where we introduce a probability constraint
on the capacity of the knapsack in the second stage. As far as we know, this is the first time such a constraint has been
used in a two-stage model. The solution techniques are based on the semidefinite relaxations. This allows for solving large
instances, for which exact methods cannot be used. Numerical experiments on a set of randomly generated instances are discussed
below. 相似文献