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141.
As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems. A problem has been that the level of quantum mechanics practical for such systems (density functional theory at the PBE level) cannot describe the London dispersion forces responsible for interaction of the graphene planes (thus graphite falls apart into graphene sheets). To provide a basis for describing these London interactions, we derive the quantum mechanics based force field for carbon (QMFF-Cx) by fitting to results from density functional theory calculations at the M06-2X level, which demonstrates accuracies for a broad class of molecules at short and medium range intermolecular distances. We carried out calculations on the dehydrogenated coronene (C24) dimer, emphasizing two geometries: parallel-displaced X (close to the observed structure in graphite crystal) and PD-Y (the lowest energy transition state for sliding graphene sheets with respect to each other). A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads to accurate predictions of available experimental mechanical and thermodynamics data of graphite (lattice vibrations, elastic constants, Poisson ratios, lattice modes, phonon dispersion curves, specific heat, and thermal expansion). This validates the use of M06-2X as a practical method for development of new first principles based generations of QMFF force fields. 相似文献
142.
The electroreductive intramolecular coupling of aliphatic cyclic imides with ketones in isopropanol gave five- and six-membered cyclized products. Similarly, the electroreductive intramolecular coupling of aliphatic cyclic imides with O-methyloximes afforded five-, six-, and seven-membered cyclized products. These reactions provide a useful method to synthesize azabicyclo[n.m.0] compounds. The bicyclic products were stereoselectively transformed to the corresponding deoxylated compounds by reduction with NaB(CN)H3 or Et3SiH/BF3·Et2O. 相似文献
143.
To evaluate the superiority of using a task-specific onium salt (TSOS), a novel TSOS reagent 1-methyl-3-[2-(8-quinolinylaminosulfonyl)ethyl]imidazolium chloride (HmimesqCl) was synthesized, and its performance in extraction of different divalent metal cations was investigated. This TSOS reagent has both a cationic imidazolium unit and an anionic (proton-dissociable) complexation unit for the extraction of metal cations into an ionic liquid. In the use of HmimesqCl, relatively high extraction of metals resulted in comparison with the use of its non-imidazolium analogs, without changing the extraction selectivity. 相似文献
144.
Jesse R. Williams Masaaki Kobata Igor Pis Eiji Ikenaga Takeharu Sugiyama Keisuke Kobayashi Naoki Ohashi 《Surface science》2011,605(13-14):1336-1340
The surface structure of a single-crystal ZnO wafer was studied by angle-resolved x-ray photoelectron spectroscopy (ARXPS) using synchrotron radiation. As a result, well-defined x-ray photoelectron diffraction (XPD) patterns were obtained for the (0001) and (000) polar surfaces using the photoemission from the Zn 2p3/2 and O 1s core levels. The XPD patterns were indexed assuming forward scattering of photoelectrons by neighboring ions. Further, the XPD patterns for the (0001) and (000) surfaces were different from each other, indicating the possibility for using the XPD technique for polarity determination. 相似文献
145.
Kitajima K Yoshikawa T Seo Y Ohno Y Yano Y Miki A Kanda T Kanata N Azuma T Sugimura K 《Magnetic resonance imaging》2011,29(4):579-583
Budd-Chiari syndrome (BCS) is a rare disorder caused by the obstruction of hepatic venous outflow, leading to sinusoidal congestion, ischemic injury to liver cells and portal hypertension. Long-term survival largely depends on whether hepatocellular carcinoma occurs. A recently available liver-specific contrast medium, gadolinium-ethoxybenzyl-diethylenetriamine penta-acetic acid (Gd-EOB-DTPA), reportedly has high diagnostic capability for detection of malignant liver tumors. However, there has been no report of the sue of Gd-EOB-DTPA-enhanced magnetic resonance imaging (MRI) for BCS. We present a case of chronic BCS who underwent both gadopentetate dimeglumine (Gd-DTPA) and Gd-EOB-DTPA-enhanced MRI. Hepatic congestion and edema were seen as slightly hypointense areas on Gd-EOB-DTPA-enhanced hepatobiliary-phase images, although these areas were observed as slightly hyperintense on previously obtained Gd-DTPA-enhanced delayed-phase image. Reduced uptake of Gd-EOB-DTPA by hepatocytes in the region of congestion or edema may account for this difference, which should be recognized in image interpretations. 相似文献
146.
Syuji Fujii Naoki Sasaki Mitsuo Nakata 《Journal of Polymer Science.Polymer Physics》2001,39(17):1976-1986
Phase behavior of hydroxypropylcellulose (HPC) in a mixed solvent of glycerol and water was investigated by two different rheological methods: rheooptical birefringence measurement in an elongational flow field and viscometric measurement in a shear flow field. The association process of the HPC chain during phase separation observed by the elongational flow birefringence method was also investigated by the shear viscometric method. The temperature dependence of chain rigidity was determined by measuring the intrinsic viscosity, and change in the conformation was investigated by observing elongational flow birefringence over the temperature range from the one‐phase to inside a phase boundary. The results focus on the molecular process of phase separation. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 1976–1986, 2001 相似文献
147.
Hiroyuki Okamura Hiroki SakaeKeiji Kidani Naoki HirayamaNoboru Aoyagi Takumi SaitoKojiro Shimojo Hirochika NaganawaHisanori Imura 《Polyhedron》2012,31(1):748-753
The extraction constant and the two-phase stability constant (KD,Mβ3) of tris(2-thenoyltrifluoroacetonato)europium(III) between 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C4mim][Tf2N]) as an ionic liquid and an aqueous phase were determined by considering the extraction equilibria including anionic tetrakis(2-thenoyltrifluoroacetonato)europate(III). Specific solute-solvent interactions between the neutral Eu(III) chelate and [C4mim][Tf2N] molecules were revealed from the relationships between the distribution constant of the enol form of 2-thenoyltrifluoroacetone (Htta) as a proton chelate and the distribution constant (KD,M) of the neutral Eu(III) chelate because the [C4mim][Tf2N] system gave the high KD,Mβ3 value compared with those in conventional molecular solvents such as benzene and 1,2-dichloroethane. The coordination environment of Eu3+ in the neutral Eu(III) chelate in [C4mim][Tf2N] was investigated by time-resolved laser-induced fluorescence spectroscopy and infrared absorption spectroscopy. Both methods consistently indicated that not only the Eu(III) chelate extracted but also Eu(tta)3(H2O)3 synthesized as a solid crystal were almost completely dehydrated in [C4mim][Tf2N] saturated with water. Consequently, the higher KD,M or extractability of the neutral Eu(III) chelate in the [C4mim][Tf2N] system can be ascribed to the dehydration of the Eu(III) chelate, which is caused by the specific solvation with [C4mim][Tf2N] molecules. 相似文献
148.
A calorimetric investigation of the monolayers (MLs) of tetramethylsilane (TMS) adsorbed on graphite demonstrates two remarkable features: (i) occurrence of an orientational order–disorder phase transition in the 2-D solid (at 107 K at the coverage θ<1 and at 138 K at 1<θ<2) accompanied by a large entropy change (ranging from Rln8 to Rln3) depending on the coverage, and (ii) possible formation of a fluid bilayer around 220 K, above the 2-D critical temperature. A high-resolution incoherent neutron scattering experiment reveals a considerable motional disorder in the disordered 2-D solid. 相似文献
149.
Satoshi Takahara Naoki Onishi Yoshifumi R. ShimizuNaoki Tajima 《Physics letters. [Part B]》2011,702(5):429-432
It is confirmed, in terms of the Woods-Saxon-Strutinsky method, that the spin-orbit potential plays a decisive role in the predominance of prolate deformation, which has been a long standing problem in nuclear physics. It is originated from the combined effects of the spin-orbit coupling and the diffused surface of the potential, in agreement with the previous work based on a more schematic Nilsson-Strutinsky method. The degree of prolate-shape dominance exhibits an oscillatory behavior with respect to the strength of spin-orbit potential and, the prolate-shape dominance is realized at the proper strength of the spin-orbit potential together with the standard surface diffuseness; this oscillatory behavior disappears in case of small diffuseness corresponding to ellipsoidal cavity. The calculated energy differences between oblate and prolate minima in this Letter are consistent with those of our extensive self-consistent calculations of the Hartree-Fock + BCS method with the Skyrme interaction. 相似文献
150.