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991.
We propose a new generation of materials to maximize reversible H2 storage at room temperature and modest pressures (<20 bars). We test these materials using grand canonical Monte Carlo simulations with a first-principles-derived force field and find that the Li pillared graphene sheet system can take up 6.5 mass% of H2 (a density of 62.9 kg/m(3) at 20 bars and room temperature. This satisfies the DOE (Department of Energy) target of hydrogen-storage materials for transportation. We also suggest ways to synthesize these systems. In addition we show that Li-doped pillared single-wall nanotubes can lead to a hydrogen-storage capacity of 6.0 mass% and 61.7 kg/m(3) at 50 bars and room temperature storage, which is close to the DOE target. 相似文献
992.
Asner DM Dytman SA Mehrabyan S Mueller JA Nam S Savinov V Huang GS Miller DH Pavlunin V Sanghi B Shibata EI Shipsey IP Adams GS Chasse M Cummings JP Danko I Napolitano J Cronin-Hennessy D Park CS Park W Thayer JB Thorndike EH Coan TE Gao YS Liu F Stroynowski R Artuso M Boulahouache C Blusk S Butt J Dambasuren E Dorjkhaidav O Haynes J Menaa N Mountain R Muramatsu H Nandakumar R Redjimi R Sia R Skwarnicki T Stone S Wang JC Zhang K Mahmood AH Csorna SE Bonvicini G Cinabro D Dubrovin M Bornheim A 《Physical review letters》2004,92(14):142001
We report on the observation of the eta(')(c)(2(1)S0), the radial excitation of the eta(c)(1(1)S0) ground state of charmonium, in the two-photon fusion reaction gammagamma-->eta(')(c)-->K(0)(S)K+/-pi(-/+) in 13.6 fb(-1) of CLEO II/II.V data and 13.1 fb(-1) of CLEO III data. We obtain M(eta(')(c))=3642.9+/-3.1(stat)+/-1.5(syst) MeV and M(eta(c))=2981.8+/-1.3(stat)+/-1.5(syst) MeV. The corresponding values of hyperfine splittings between 1S0 and 3S1 states are DeltaM(hf)(1S)=115.1+/-2.0 MeV and DeltaM(hf)(2S)=43.1+/-3.4 MeV. Assuming that the eta(c) and eta(')(c) have equal branching fractions to K(S)Kpi, we obtain Gamma(gammagamma)(eta(')(c))=1.3+/-0.6 keV. 相似文献
993.
994.
995.
Baren RE Parrish ME Shafer KH Harward CN Shi Q Nelson DD McManus JB Zahniser MS 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2004,60(14):3437-3447
A compact, fast response, infrared spectrometer using four pulsed quantum cascade (QC) lasers has been applied to the analysis of gases in mainstream (MS) and sidestream (SS) cigarette smoke. QC lasers have many advantages over the traditional lead-salt tunable diode lasers, including near room temperature operation with thermoelectric cooling and single mode operation with improved long-term stability. The new instrument uses two 36 m, 0.3 l multiple pass absorption gas cells to obtain a time response of 0.1s for the MS smoke system and 0.4s for the SS smoke system. The concentrations of ammonia, ethylene, nitric oxide, and carbon dioxide for three different reference cigarettes were measured simultaneously in MS and SS smoke. A data rate of 20Hz provides sufficient resolution to determine the concentration profiles during each 2s puff in the MS smoke. Concentration profiles before, during and after the puffs also have been observed for these smoke constituents in SS smoke. Also, simultaneous measurements of CO(2) from a non-dispersive infrared (NDIR) analyzer are obtained for both MS and SS smoke. In addition, during this work, nitrous oxide was detected in both the MS and SS smoke for all reference cigarettes studied. 相似文献
996.
997.
Electrophilic pincer-ligated Pt(II)-dications are efficient catalysts for the cycloisomerization of 1,6-dienes, initiated by alkene activation. The tridentate ligands inhibit beta-hydride elimination and thus enable cationic mechanisms that turnover by Pt(II) extrusion. PPP ligands lead to cyclopropane products, while PNP ligands provide cyclohexene products; mechanistic issues are also discussed. 相似文献
998.
999.
We present a simulation tool to study fluid mixtures that are simultaneously chemically reacting and adsorbing in a porous material. The method is a combination of the reaction ensemble Monte Carlo method and the dual control volume grand canonical molecular dynamics technique. The method, termed the dual control cell reaction ensemble molecular dynamics method, allows for the calculation of both equilibrium and nonequilibrium transport properties in porous materials such as diffusion coefficients, permeability, and mass flux. Control cells, which are in direct physical contact with the porous solid, are used to maintain the desired reaction and flow conditions for the system. The simulation setup closely mimics an actual experimental system in which the thermodynamic and flow parameters are precisely controlled. We present an application of the method to the dry reforming of methane reaction within a nanoscale reactor model in the presence of a semipermeable membrane that was modeled as a porous material similar to silicalite. We studied the effects of the membrane structure and porosity on the reaction species permeability by considering three different membrane models. We also studied the effects of an imposed pressure gradient across the membrane on the mass flux of the reaction species. Conversion of syngas (H2/CO) increased significantly in all the nanoscale membrane reactor models considered. A brief discussion of further potential applications is also presented. 相似文献
1000.
Highly selective asymmetric hydrogenation using a three hindered quadrant bisphosphine rhodium catalyst 总被引:1,自引:0,他引:1
Hoge G Wu HP Kissel WS Pflum DA Greene DJ Bao J 《Journal of the American Chemical Society》2004,126(19):5966-5967
A concise synthesis of both enantiomers of ligand 2 and rhodium complex 5 is presented. The crux of the synthesis is a chiral HPLC separation of the enantiomers of 4. Rhodium complex 5 possesses three hindered quadrants in the steric environment within which a substrate binds. Evidence is presented that this configuration leads to high enantioselectivity (>99% ee) for rhodium-catalyzed asymmetric hydrogenation of alpha-acetamido dehydroamino acids, 6a-e. High enantioselectivities are also reported for the hydrogenation of a substrate precursor, 8, of pharmaceutical candidate, pregabalin. Advantages for large-scale hydrogenation of 8 using catalyst 5a vs Rh-Me-DuPhos are discussed. 相似文献