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21.
Adrian Hernandez Santiago Salvador Rosas Castilla Albino Morales Rodriguez Elena Aleskerova Anastasia Lantushenko Viktor Kostjukov 《Molecular physics》2013,111(15):1941-1947
An approximately linear correlation has been found between the enthalpy of complexation and the area of overlap of the chromophores using published structural and thermodynamical data on the self- and hetero-association of aromatic molecules measured under similar solution conditions. This finding is consistent with the assumption that short-range van-der-Waals forces dominate over other contributions to the enthalpy of stacking of aromatic molecules. It provides a ‘model-independent’ approach for a priori estimation of the enthalpy of aromatic–aromatic stacking interactions from knowledge of the structural properties or vice versa. 相似文献
22.
Alexander V. Evteev Leila Momenzadeh Elena V. Levchenko Irina V. Belova Graeme E. Murch 《哲学杂志》2013,93(34):3992-4014
An analytical treatment of decomposition of the phonon thermal conductivity of a crystal with a monatomic unit cell is developed on the basis of a two-stage decay of the heat current autocorrelation function observed in molecular dynamics simulations. It is demonstrated that the contributions from the acoustic short- and long-range phonon modes to the total phonon thermal conductivity can be presented in the form of simple kinetic formulas, consisting of products of the heat capacity and the average relaxation time of the considered phonon modes as well as the square of the average phonon velocity. On the basis of molecular dynamics calculations of the heat current autocorrelation function, this treatment allows for a self-consistent numerical evaluation of the aforementioned variables. In addition, the presented analysis allows, within the Debye approximation, for the identification of the temperature range where classical molecular dynamics simulations can be employed for the prediction of phonon thermal transport properties. As a case example, Cu is considered. 相似文献
23.
AbstractThe structure of Al, Ge, Mo-doped Higher Manganese Silicide (HMS) crystals with the general formulas Mn(Si0.99Ge0.01)1.75, Mn(Si0.995Ge0.005)1.75 and (Mn0.98Mo0.02)[(Si0.98Ge0.02)1.75]0.99Al0.01 was investigated by scanning and transmission electron microscopy, electron diffraction and X-ray energy dispersive spectrometry in a wide scale range from a few mm to several Å. Several secondary phases were identified in the Mn4Si7 matrix: Ge1?xSix (0.1 < x < 0.9) solid solution precipitates with Ge concentration ranging from 5 at. % up to 93 at.%, MoSi2 platelets, MnSi and Mn5Si3 precipitates. Their morphology, structure and crystallographic relationships with the HMS matrix were determined. Mostly local strains in the matrix and precipitates due to lattice misfits at interfaces derived from crystallographic relationships were found two orders of magnitude higher than deformation induced by thermal expansion mismatch. Only a few exceptions of specific relationships were found when the lattice misfit and thermal mismatch have close values. The largest misfit of about 22% was observed between MnSi and Mn4Si7 what led to big and numerous cracks in crystals. Therefore, doping can improve the material performance (1) by preventing the formation of MnSi precipitates with metallic properties and (2) by reduction of cracking and crack propagation because of larger MnSi /Mn4Si7 lattice misfit compared to Ge1?xSix /Mn4Si7 or MoSi2/Mn4Si7 misfits. 相似文献
24.
Elena Romera 《Rendiconti del Circolo Matematico di Palermo》1994,43(1):98-106
The Carleson maximal operator is shown to be bounded inL
p
(w) for certain values ofp and certain radial weightsw when acting on products of radial functions and homogeneous harmonic polynomials.
Partially supported by DGICYT (MEC Spain). PB 92/187. 相似文献
25.
26.
Helmut Eberl Elena Ginina Keisho Hidaka 《The European Physical Journal C - Particles and Fields》2017,77(3):189
We study the two-body decays of the gluino at full one-loop level in the Minimal Supersymmetric Standard Model with quark-flavour violation (QFV) in the squark sector. The renormalisation is done in the \(\overline{\mathrm{DR}}\) scheme. The gluon and photon radiations are included by adding the corresponding three-body decay widths. We discuss the dependence of the gluino decay widths on the QFV parameters. The main dependence stems from the \(\tilde{c}_R \)–\( \tilde{t}_R\) mixing in the decays to up-type squarks, and from the \(\tilde{s}_R \)–\( \tilde{b}_R\) mixing in the decays to down-type squarks due to the strong constraints from B-physics on the other quark-flavour-mixing parameters. The full one-loop corrections to the gluino decay widths are mostly negative and of the order of about ?10%. The QFV part stays small in the total width but can vary up to ?8% for the decay width into the lightest \(\tilde{u}\) squark. For the corresponding branching ratio the effect is somehow washed out by at least a factor of two. The electroweak corrections can be as large as 35% of the SUSY QCD corrections. 相似文献
27.
Presented here is a new approach for analysis of the so-called holey photonic crystals—a class of electro-optical components, in which periodicity of air holes in dielectric media is used for confinement of light. This class includes several kinds of microstructured fibers, semiconductor lasers etc. Accurate evaluation of optical characteristics of those devices is usually a complicated problem due to the large dimensions and the fine structure of their refractive index distribution. Furthermore, usually, only numerical solutions for this class of optical components are available. The overwhelming majority of the physical models, suitable for analysis of holey photonic devices, proceed from the “natural” assumption: the devices are considered as arrays of air holes, surrounded by dielectric material. In this work we propose another model. Namely, we treat them as arrays of dielectric spots (waveguides), embedded in the air (cladding material). This model allows utilization of the extended coupled-mode theory (a relatively new approach designed for analysis of infinite arrays of coupled waveguides and previously considered inapplicable to holey optical components) for calculations of the latter. In this sense, we present a new method for analysis of holey photonic crystals. On the one hand, our method allows analytical evaluation of some optical characteristics of holey optical components (such as the number of photonic bands and bandwidth). On the other hand, accurate numerical computation of the photonic band structure of the holey photonic devices, incorporating a large number of holes, can be done with this technique on a timescale of several minutes. 相似文献
28.
29.
The intracavity laser absorption spectra (ICLAS) of dideuteroacetylene, C2D2, and acetylene, C2H2, have been recorded between 1.03 and 0.99 μm with a vertical external cavity surface emitting laser (VECSEL) leading to the observation of seven and six bands, for C2D2 and C2H2 respectively, most of them newly reported. The strong ν1+3ν3 band of C2D2 at is found accompanied by the two Π-Π hot bands with v4=1 and v5=1 lower state and by the ν2+3ν3+2ν4 band near . This last band results from an intensity transfer from the ν1+3ν3 band induced by the 1/244 anharmonic interaction. The ν1+3ν3 band of , present in natural abundance in the sample, could also be detected at in full agreement with local mode model predictions. The different bands of both C2H2 and C2D2 were found mostly unperturbed and the spectroscopic parameters retrieved from the rovibrational analyses agree satisfactorily with the predictions of the respective effective Hamiltonian models. 相似文献
30.
Valeria Ambrogi Luana Perioli Morena Nocchetti Loredana Latterini Cinzia Pagano Elena Massetti Carlo Rossi 《Journal of Physics and Chemistry of Solids》2012,73(1):94-98
Kojic acid (KOJ) is a melanin synthesis inhibitor widely used as skin lightening agent in topical preparations. Unfortunately it is easily susceptible to photo-oxidation, phenomenon responsible for chemical and organoleptic modifications. The aim of this work was the intercalation of KOJ in hydrotalcite-like compounds (HTlc) in order to stabilize KOJ and to reduce its photolability. Hydrotalcite containing Zn and Al (ZnAl-HTlc) was used as host to obtain the final compound ZnAl-HTlc-KOJ. The intercalation was carried out, after many attempts, by ionic exchange mechanism by means of the strong base EtO? in anhydrous ethanol/dimethylsulfoxide (DMSO) mixture as solvent in order to generate KOJ? anions. The final product was characterized by the X-ray powder diffraction (XRPD), FT-IR spectroscopy, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and elemental analysis. The intercalated compound was formulated in a siliconic water free self-emulsifying ointment and the in vitro release profile was evaluated. All samples (intercalation compound and its formulation) were submitted also to spectrophotometric assays in order to evaluate the matrix protective effect towards ultraviolet rays. 相似文献