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981.
Rho-associated protein kinase (ROCK) has been recognized as an attractive therapeutic target to promote neurogenesis, neuroregeneration, and neurorecovery after cerebral injury. Here, a high-throughput screening protocol was described to discover novel ROCK inhibitors from a large chemical library containing \(\sim \)6.1 million structurally diverse, lead-like compounds. The protocol employed empirical rules such as ADMET evaluation and chemical similarity analysis to exclude those of drug-unlike candidates, and then molecular docking and binding affinity predictions were performed to suggest few promising candidates with high scores. Consequently, five compounds were successfully identified to have satisfactory activity profile with \(\hbox {IC}_{50}\) values at nanomolar level. In order to elucidate the molecular mechanism of inhibitor binding to target, the complex structures of ROCK kinase domain with the five identified compounds were modeled and examined in detail. A number of polar chemical forces such as hydrogen bonds and cation-\(\pi \) interactions as well as nonpolar contacts such as \(\pi \)–\(\pi \) stacking and hydrophobic forces were revealed at the complex interface, conferring high affinity and strong specificity to inhibitor binding. In addition, several key residues around the kinase active site, including Val90, Lys105, Asn203, and Phe368, were found to play an important role in binding. 相似文献
982.
An efficient and facile green synthesis of spirooxindole derivatives bearing pyrano[2,3-c]pyrazole moiety has been achieved via a \(\mathrm{CeO}_{2}\)-NPs catalyzed four-component reaction in water. The protocol offers an environmentally benign and effective approach to highly functionalized and biologically interesting spiro[indoline-3,4\(^\prime \)-pyrano[2,3-c]pyrazole] derivatives. The synthesized compounds exhibit potent antioxidant and antibacterial activities. 相似文献
983.
We analyze an initial-boundary value problem for the Ostrovsky-Vakhnenko equation on the half-line. This equation can be viewed as the short wave model for the Degasperis-Procesi (DP) equation. We show that the solution u(x,t) can be recovered from its initial and boundary values via the solution of a vector Riemann-Hilbert problem formulated in the plane of a complex spectral parameter z. 相似文献
984.
We study the mode solution to the Cauchy problem of the scalar wave equation □φ = 0 in Kasner spacetimes. As a first result, we give the explicit mode solution in axisymmetric Kasner spacetimes, of which flat Kasner spacetimes are special cases. Furthermore, we give the small and large time asymptotics of the modes in general Kasner spacetimes. Generically, the modes in non-flat Kasner spacetimes grow logarithmically for small times, while the modes in flat Kasner spacetimes stay bounded for small times. For large times, however, the modes in general Kasner spacetimes oscillate with a polynomially decreasing amplitude. This gives a notion of large time frequency of the modes, which we use to model the wavelength of light rays in Kasner spacetimes. We show that the redshift one obtains in this way actually coincides with the usual cosmological redshift. 相似文献
985.
Selenium nanoparticles (SeNPs) are considered to be the new selenium supplement forms with high biological activity and low toxicity; however, the molecular mechanism by which SeNPs exert the biological function is unclear. Here, we reported that biocompatibility SeNPs possessed intrinsic oxidase-like activity. Using Na2SeO3 as a precursor and glutathione as a reductant, biocompatibility SeNPs were synthesized by the wet chemical reduction method in the presence of bovine serum albumin (BSA). The results of structure characterization revealed that synthesized SeNPs were amorphous red elementary selenium with spherical morphology, and ranged in size from 25 to 70 nm size with a narrow distribution (41.4 ± 6.7 nm). The oxidase-like activity of the as-synthesized SeNPs was tested with 3,3′,5,5′-tetramethylbenzidine (TMB) as a substrate. The results indicated that SeNPs could catalyze the oxidization of TMB by dissolved oxygen. These SeNPs showed an optimum catalytic activity at pH 4 and 30 °C, and the oxidase-like activity was higher as the concentration of SeNPs increased and the size of SeNPs decreased. The Michaelis constant (K m) values and maximal reaction velocity (V max) of the SeNPs for TMB oxidation were 0.0083 mol/L and 3.042 μmol/L min, respectively. 相似文献
986.
A. Di Giacomo E. Meggiolaro Yu. A. Simonov A. I. Veselov 《Physics of Atomic Nuclei》2007,70(5):908-924
It is argued that strong dynamics in the quark-gluon plasma and bound states of quarks and gluons is mostly due to nonperturbative
effects described by field correlators. The emphasis in the paper is made on two explicit calculations of these effects from
first principles—one analytic using gluelump Green’s functions and another using independent lattice data on correlators.
The resulting hadron spectra are investigated in the range T
c
≤ T < 2T
c
. The spectra of charmonia, bottomonia, light s
mesons, glueballs, and quark-gluon states calculated numerically are in general agreement with lattice MEM data. The possible
role of these bound states in the thermodynamics of quark—gluon plasma is discussed.
The text was submitted by the authors in English. 相似文献
987.
Marcerou JP Nguyen HT Bitri N Gharbi A Essid S Soltani T 《The European physical journal. E, Soft matter》2007,23(3):319-328
Usual ferroelectric compounds undergo a paraelectric-to-ferroelectric phase transition when the susceptibility of the electric polarization density changes its sign. The temperature is the only thermodynamic field that governs the phase transition. Chiral tilted smectics may also present an improper ferroelectricity when there is a tilt angle between the average long axis direction and the layer normal. The tilt angle is the order parameter of the phase transition which is governed by the temperature. Although the electric susceptibility remains positive, a polarization proportional to the tilt appears due to their linear coupling allowed by the chiral symmetry. Further complications come in when the chirality increases, as new phases are encountered with the same tilt inside the layers but a distribution of the azimuthal direction which is periodic with a unit cell of two (SmC(A)*, three (SmC(Fi1)*, four (SmC(Fi2)* or more (SmC(alpha)* layers. In most of these phases, the layer normal is a symmetry axis so there is no macroscopic polarization except for the SmC(Fi1)* in which the average long axis is tilted so the phase is ferrielectric. By studying a particular compound with only a SmC(Fi2)* and a SmC(alpha)* phase, we show that we recover the uniformly tilted ferroelectric SmC* when applying an electric field. We are thus led to build field-temperature phase diagrams for this class of compounds by combining different experimental techniques described here. 相似文献
988.
In this paper we study the semileptonic decays of the Bc meson in the light-cone sum rule (LCSR) approach. The result for each channel depends on the corresponding distribution amplitude
(DA) of the final meson. For the case of Bc decaying into a pseudoscalar meson, to twist-3 accuracy only the leading twist distribution amplitude is involved if we start
from a chiral current. If we choose a suitable chiral current in the vector meson case, the main twist-3 contributions are
also eliminated and we can consider the leading twist contribution only. The leading twist distribution amplitudes of the
charmonium and other heavy mesons are given by a model approach in a reasonable way. Employing this charmonium distribution
amplitude we find a cross section that is consistent with Belle and BaBar data. Based on this model, we calculate the form factors for various Bc decay modes in the corresponding regions. Extrapolating the form factors to the whole kinetic regions, we get the decay widths
and branching ratios for various Bc decay modes including their τ modes when they are kinematically accessible.
PACS 13.20.He; 13.20.Fc; 11.55.Hx 相似文献
989.
990.
Zhongzhi Zhang Shuigeng Zhou Tao Zou Lichao Chen Jihong Guan 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(2):259-264
We make a mapping from Sierpinski fractals to a new class
of networks, the incompatibility networks, which are scale-free,
small-world, disassortative, and maximal planar graphs. Some
relevant characteristics of the networks such as degree
distribution, clustering coefficient, average path length, and
degree correlations are computed analytically and found to be
peculiarly rich. The method of network representation can be applied
to some real-life systems making it possible to study the complexity
of real networked systems within the framework of complex network
theory. 相似文献