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191.
192.
Philip E. Gill Walter Murray Michael A. Saunders John A. Tomlin Margaret H. Wright 《Discrete Optimization》2008,5(2):151-158
We pay homage to George B. Dantzig by describing a less well-known part of his legacy–his early and dedicated championship of the importance of systems optimization in solving complex real-world problems. 相似文献
193.
Formulas based on the theory of Weyl are widely used to obtain the average number of modes at or below a given frequency in acoustic and vibrational waveguides. These formulas are valid at asymptotically high frequencies; at finite frequencies they are subject to some error, due to fluctuations in the mode count, which depend on the shape of the waveguide. The periodic orbit theory of semiclassical physics is used to give estimates of the variance of these fluctuations and these results are compared with numerical estimates based on eigenvalues obtained by root-finding. The comparison is good but shows errors that can be related to the nature of the periodic orbit theory. Engineering formulas are provided that give an accurate approximation without significant computational cost. The results are valid for membranes, ducts, and thin plates with clamped and/or simply supported boundary conditions. 相似文献
194.
Di Leonardo R Ruocco G Leach J Padgett MJ Wright AJ Girkin JM Burnham DR McGloin D 《Physical review letters》2007,99(1):010601
The Brownian dynamics of an optically trapped water droplet are investigated across the transition from over- to underdamped oscillations. The spectrum of position fluctuations evolves from a Lorentzian shape typical of overdamped systems (beads in liquid solvents) to a damped harmonic oscillator spectrum showing a resonance peak. In this later underdamped regime, we excite parametric resonance by periodically modulating the trapping power at twice the resonant frequency. The power spectra of position fluctuations are in excellent agreement with the obtained analytical solutions of a parametrically modulated Langevin equation. 相似文献
195.
If a stress-freezing photoelastic plastic is allowed to cool through the freezing band while supporting a temperature profile, the resulting strain system consists of two parts, a frozen part and an unfrozen part. In the experiments reported in this paper, approximately 95 percent of the unfrozen part bears a known theoretical relationship to the room-temperature modulus, coefficient of expansion and Poisson's ratio of the material. It is argued that if, after freezing, electrical-resistance strain-gage rosettes are attached to the model, and the main body of the model removed from the rosette and the surface to which it is attached, the surface thermal strains corresponding to the initial temperature profile are obtained. 相似文献
196.
A Family of Molecular Sieves Containing Framework‐Bound Organic Structure‐Directing Agents
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Jun Kyu Lee Dr. Jiho Shin Nak Ho Ahn Alessandro Turrina Dr. Min Bum Park Dr. Youngchul Byun Prof. Sung June Cho Prof. Paul A. Wright Prof. Suk Bong Hong 《Angewandte Chemie (International ed. in English)》2015,54(38):11097-11101
Organic structure‐directing agents (OSDAs), such as quaternary ammonium cations and amines, used in the synthesis of zeolites and related crystalline microporous oxides usually end up entrapped inside the void spaces of the crystallized inorganic host lattice. But none of them is known to form direct chemical bonds to the framework of these industrially important catalysts and adsorbents. We demonstrate that ECR‐40, currently regarded as a typical silicoaluminophosphate molecular sieve, constitutes instead a new family of inorganic‐organic hybrid networks in which the OSDAs are covalently bonded to the inorganic framework. ECR‐40 crystallization begins with the formation of an Al–OSDA complex in the liquid phase in which the Al is octahedrally coordinated. This unit is incorporated in the crystallizing ECR‐40. Subsequent removal of framework‐bound OSDAs generates Al‐O‐Al linkages in a fully tetrahedrally coordinated framework. 相似文献
197.
Locating Gases in Porous Materials: Cryogenic Loading of Fuel‐Related Gases Into a Sc‐based Metal–Organic Framework under Extreme Pressures
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Jorge Sotelo Dr. Christopher H. Woodall Dr. Dave R. Allan Eugene Gregoryanz Dr. Ross T. Howie Konstantin V. Kamenev Dr. Michael R. Probert Prof. Paul A. Wright Dr. Stephen A. Moggach 《Angewandte Chemie (International ed. in English)》2015,54(45):13332-13336
An alternative approach to loading metal organic frameworks with gas molecules at high (kbar) pressures is reported. The technique, which uses liquefied gases as pressure transmitting media within a diamond anvil cell along with a single‐crystal of a porous metal–organic framework, is demonstrated to have considerable advantages over other gas‐loading methods when investigating host–guest interactions. Specifically, loading the metal–organic framework Sc2BDC3 with liquefied CO2 at 2 kbar reveals the presence of three adsorption sites, one previously unreported, and resolves previous inconsistencies between structural data and adsorption isotherms. A further study with supercritical CH4 at 3–25 kbar demonstrates hyperfilling of the Sc2BDC3 and two high‐pressure displacive and reversible phase transitions are induced as the filled MOF adapts to reduce the volume of the system. 相似文献
198.
Torsten Roth Vladislav Vasilenko Callum G. M. Benson Hubert Wadepohl Dominic S. Wright Lutz H. Gade 《Chemical science》2015,6(4):2506-2510
A simple, “click” synthetic approach to a new type of hybrid phosph(III)azane/NHC system is described. The presence of the phosphazane P2N2 ring unit, with P atoms flanking the NCN fragment and with this ring perpendicular to the binding site of the NHC, provides unique opportunities for modifying the electronic and steric character of these carbenes. 相似文献
199.
Louise B. Wright J. Pablo Palafox-Hernandez P. Mark Rodger Stefano Corni Tiffany R. Walsh 《Chemical science》2015,6(9):5204-5214
Peptide sequences that can discriminate between gold facets under aqueous conditions offer a promising route to control the growth and organisation of biomimetically-synthesised gold nanoparticles. Knowledge of the interplay between sequence, conformations and interfacial properties is essential for predictable manipulation of these biointerfaces, but the structural connections between a given peptide sequence and its binding affinity remain unclear, impeding practical advances in the field. These structural insights, at atomic-scale resolution, are not easily accessed with experimental approaches, but can be delivered via molecular simulation. A current unmet challenge lies in forging links between predicted adsorption free energies derived from enhanced sampling simulations with the conformational ensemble of the peptide and the water structure at the surface. To meet this challenge, here we use an in situ combination of Replica Exchange with Solute Tempering with Metadynamics simulations to predict the adsorption free energy of a gold-binding peptide sequence, AuBP1, at the aqueous Au(111), Au(100)(1 × 1) and Au(100)(5 × 1) interfaces. We find adsorption to the Au(111) surface is stronger than to Au(100), irrespective of the reconstruction status of the latter. Our predicted free energies agree with experiment, and correlate with trends in interfacial water structuring. For gold, surface hydration is predicted as a chief determining factor in peptide–surface recognition. Our findings can be used to suggest how shaped seed-nanocrystals of Au, in partnership with AuBP1, could be used to control AuNP nanoparticle morphology. 相似文献
200.
Reverse iodine transfer polymerisation (RITP) is a living radical polymerisation technique that has shown to be feasible in synthesising segmented styrene-acrylate copolymers. Polymers synthesised via RITP are typically only described regarding their bulk properties using nuclear magnetic resonance spectroscopy and size exclusion chromatography. To fully understand the complex composition of the polymerisation products and the RITP reaction mechanism, however, it is necessary to use a combination of advanced analytical methods. In the present RITP procedure, polystyrene was synthesised first and then used as a macroinitiator to synthesise polystyrene-block-poly(n-butyl acrylate) (PS-b-PBA) block copolymers. For the first time, these PS-b-PBA block copolymers were analysed by a combination of SEC, in situ1H NMR and HPLC. 1H NMR was used to determine the copolymer composition and the end group functionality of the samples, while SEC and HPLC were used to confirm the formation of block copolymers. Detailed information on the living character of the RITP process was obtained. 相似文献