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81.
A new approach to modeling crystallographic texture evolution in Equal Channel Angular Extrusion (ECAE) is presented in this paper. The proposed approach utilizes an elastic–viscoplastic single crystal constitutive model implemented in a finite element framework. A representative volume element of the polycrystal is subjected to boundary conditions that simulate the approximate deformation history experienced by different regions of the sample (at different through-thickness depths) in both Route A and Route C processing. The proposed approach aims to capture the influence of the complex interactions that ensue among the constituent individual crystals of a polycrystal in controlling the texture evolution in the sample, while capturing the boundary conditions inherent to ECAE deformation. The predictions from the proposed approach are compared against previously reported experimental measurements in ECAE of copper. It is observed that the proposed approach provides significantly better agreement with the measurements when compared against previously reported model predictions. 相似文献
82.
83.
Jos W. Saldanha Brendan Howlin Louis Du Toit Rex A. Palmer 《Journal of computational chemistry》1989,10(8):975-981
The potent neuromuscular blocker, gallamine, possesses three chemically equivalent, flexible side chains, the motion of which has been proposed as important in its mode of action on the acetylcholine receptor in vivo. The flexibility of the side chains has been investigated in the present initial study by a combination of quantum mechanics and molecular dynamics on the isolated, unsolvated molecule. Net atomic charges for the gallamine molecule have been calculated using the semiempirical program MOPAC for use in the molecular dynamics simulation. The flexibility of the side chains has been shown to correlate with the range of fluctuations in torsion angles observed in the crystal structure of gallamine. 相似文献
84.
Brendan Owens 《Advances in Mathematics》2008,217(5):2353-2376
85.
86.
Chun‐Hai Wang Maxim Avdeev Brendan J. Kennedy Michael Kuepers Chris D. Ling 《ChemInform》2016,47(42):no-no
Polycrystalline gaudefroyite‐type YCa3(CrO)3(BO3)4 with Cr3+ ions (3d3, S = 3/2) forming an undistorted Kagome lattice is prepared by reaction of a stoichiometric mixture of Y2O3, CaCO3, Cr2O3, H3BO3 in a KCl flux (Al2O3 crucible, 1000 °C, 1 d) followed by re‐grinding and further annealing (1000 °C, 2 d, 95% yield). 相似文献
87.
Siddappa Patil Karolin Dietrich Anthony Deally Brendan Gleeson Helge Müller‐Bunz Francesca Paradisi Matthias Tacke 《Helvetica chimica acta》2010,93(12):2347-2364
From the reaction of 1H‐imidazole ( 1a ), 4,5‐dichloro‐1H‐imidazole ( 1b ), 1H‐benzimidazole ( 1c ), 1‐methyl‐1H‐imidazole ( 1d ), and 1‐methyl‐1H‐benzimidazole ( 1f ) with methyl 4‐(bromomethyl)benzoate ( 2 ), symmetrically and nonsymmetrically 4‐(methoxycarbonyl)benzyl‐substituted N‐heterocyclic carbene (NHC) precursors, 3a – 3f , were synthesized. These NHC precursors were then reacted with silver(I) acetate (AgOAc) to yield the NHC–silver acetate complexes (acetato‐κO){1,3‐bis[4‐(methoxycarbonyl)benzyl]imidazol‐2‐ylidene}silver ( 4a ), (acetato‐κO){4,5‐dichloro‐1,3‐bis[4‐(methoxycarbonyl)benzyl]‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4b ), (acetato‐κO){1,3‐bis[4‐(methoxycarbonyl)benzyl]‐2,3‐dihydro‐1H‐benzimidazol‐2‐yl}silver ( 4c ), (acetato‐κO){1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4d ), (acetato‐κO){4,5‐dichloro‐1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐imidazol‐2‐yl}silver ( 4e ), and (acetato‐κO){1‐[4‐(methoxycarbonyl)benzyl]‐3‐methyl‐2,3‐dihydro‐1H‐benzimidazol‐2‐yl}silver ( 4f ), respectively. The three NHC–AgOAc complexes 4a, 4c , and 4d were characterized by single‐crystal X‐ray diffraction. All compounds studied in this work were preliminarily screened for their antimicrobial activities in vitro against Gram‐positive bacteria Staphylococcus aureus, and Gram‐negative bacteria Escherichia coli using the qualitative disk‐diffusion method. All NHC–AgOAc complexes exhibited weak‐to‐medium antibacterial activity with areas of clearance ranging from 4 to 7 mm at the highest amount used, while the NHC precursors showed significantly lower activity. In addition, NHC–AgOAc complexes 4a and 4b , and 4d – 4f exhibited in preliminary cytotoxicity tests on the human renal‐cancer cell line Caki‐1 medium‐to‐high cytotoxicities with IC50 values ranging from 3.3±0.4 to 68.3±1 μM . 相似文献
88.
Gordon J. Thorogood Brendan J. Kennedy Vanessa K. Peterson Vittorio Luca 《Journal of Physics and Chemistry of Solids》2011,72(6):692-700
The structure of the defect pyrochlore NaW2O6+δ·nH2−zO after ion exchange with K, Rb, Sr or Cs for Na has been investigated using thermal analysis, solid-state nuclear magnetic resonance, laboratory X-ray and neutron diffraction methods. Neutron diffraction studies show that both the A-type cations (Na+, K+, Rb+, and/or Cs+) and the water molecules reside within the channels that form in the 111 direction of the W2O6 framework and that these strongly interact. The analytical results suggest that the water and A-type cations compete for space in the tunnels within the W2O6 pyrochlore framework, with the total number of water molecules and cations being approximately constant in the six samples investigated. The interplay between the cations and water explains the non-linear dependence of the a lattice parameter on the choice of cation. It appears that the ion-exchange capacity of the material will be controlled by the amount of water initially present in the sample. 相似文献
89.
Andreas Wieczorek Brendan Roycroft Frank H. Peters Brian Corbett 《Optical and Quantum Electronics》2011,42(8):521-529
The film mode matching method was used to analyze the inter waveguide coupling losses in a passive asymmetric twin waveguide
caused by waveguide width and refractive index variation for both resonant and adiabatic coupling at a wavelength of 1,550 nm.
The reasons for power losses are shown. It is demonstrated that tapering the mode beating section of the resonant coupler
can increase the fabrication tolerance of resonant coupling without increasing the coupling length. 相似文献
90.
Mathematische Zeitschrift - We analyze morphisms from pointed curves to K3 surfaces with a distinguished rational curve, such that the marked points are taken to the rational curve, perhaps with... 相似文献