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981.
采用基于拉普拉斯算符聚焦形貌恢复方法,提出了模拟目标深度测量的数值模型。数值模拟的核心是基于通过几何光学预测的理想图像的卷积与透镜广义孔径函数的多色点扩散函数,即用聚焦误差替代抛物线圆柱形貌或高斯函数。该模型可以使用基于聚焦形貌恢复方法的传感器真实组件参数、光源光谱、光学系统离差、相机的光谱灵敏度。提出了光学系统离差(消球差、消色差、色差)对确定目标表面形貌的精确度和可靠性的影响。结果表明,该模型可以有效提高实验效率,缩短时滞,降低成本。 相似文献
982.
The geometries, electronic structures, spin magnetic moments (SMMs), orbital magnetic moments (OMMs) and spin anisotropy energies (SAEs) of light rare earth atoms (La, Ce, Pr, Nd, Pm, Sm, Eu, and Gd) embedded in graphene were studied by using first-principles calculations based on Density Functional Theory (DFT). The spin-orbital coupling effect was taken into account and GGA+U method was adopted to describe the strongly localized and correlated 4f electrons. There is a significant deformation of the graphene plane after doping and optimization. The deformation of Gd doped graphene is the largest, while Eu the smallest. The results show that the valence is +3 for La, Ce, Pr, Nd, Pm, Sm and Gd, and +2 for Eu. Except Eu and Gd, there are obvious OMMs. When the spin is in the Z direction, the OMMs are −0.941 μB, −1.663 μB, −3.239 μB, −3.276 μB and −3.337 μB for Ce, Pr, Nd, Pm and Sm, respectively, and point the opposite direction of SMMs. All the doped systems except Gd show considerable SAEs. For Ce, Pr, Nd, Pm, Sm, and Eu, the SAEs are −0.928 meV, 20.941 meV, −8.848 meV, 7.855 meV, 75.070 meV and 0.810 meV, respectively. When the spin orientation is different, different orbital angular moments lead to apparent charge density difference of the 4f atoms, which can also explain the origin of SAEs. 相似文献
983.
The influence of the surface energy on the instability of nano-structures under the electrostatic force has been investigated in recent years by different researchers. It appears that in all prior research, the response of all structures becomes softer due to the surface effects. In the present study, the pull-in instability of a NEMS device incorporating the electrostatic force and Casimir intermolecular attraction for different values of the surface parameter is investigated by the Duan–Rach method of determined coefficients (MDC) in order to identify the remarkable effect of the surface energy. Although the obtained results verify the behavior of such structures in presence of the fringing field and the Casimir attraction same as the previous investigations, however the incremental effects of the surface energy cause the aforementioned structures to behave more stiffly in contrast. 相似文献
984.
Jay E. Taylor 《Journal of Physical Organic Chemistry》2007,20(12):1088-1092
Periodate oxidations of ethanediol and pinacol each occur in two phases; these are (1) formation and (2) decomposition of the intermediate complex. In phase (1), an increase in acidity gives . The rate of oxidation of ethanediol decreases with increasing acidity, whereas the rate of oxidation of pinacol maximizes with H5IO6. For both glycols, the activation energy increases and ΔSact decreases with increasing acidity. In phase (2), the energy of activation is essentially constant with pH, whereas the rate decreases, and the entropy of activation decreases modestly as pH decreases. The latter correlates with the nonhomogeniuty of product formation. Rates for 3‐chloro‐1,2‐propanediol are also listed. Pentaerythritol forms an inactive complex with or H5IO6 indicating the importance of chelation in the formation of the intermediate complex. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
985.
Z. P. Niu Z. M. Zheng D. Y. Xing 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,60(3):281-287
Four-component Bogoliubov-de Gennes equations are applied to study
tunneling conductance spectra of ferromagnet/ferromagnet/d-wave
superconductor (F1/F2/d-wave S) tunnel junctions and to find
out signs of spin-triplet pairing correlations induced in the
proximity structure. The pairing correlations with equal spins
arises from the novel Andreev reflection (AR), which requires at
least three factors: the usual AR at the F2/S interface, spin
flip in the F2 layer, and superconducting coherence kept up in
the F2 layer. Effects of angle α between magnetizations of
the two F layers, polarizations of the F1 and F2 layers, the
thickness of the F2 layer, and the orientation of the d-wave S crystal on the tunneling conductance are investigated. A conversion
from a zero-bias conductance dip at α = 0 to a zero-bias
conductance peak at a certain value of α can be seen as a
sign of generated spin-triplet correlations. 相似文献
986.
Vacuum fluctuations of the electromagnetic field induce current fluctuations in resistively shunted Josephson junctions that are measurable in terms of a physically relevant power spectrum. In this paper we investigate under which conditions vacuum fluctuations can be gravitationally active, thus contributing to the dark energy density of the universe. Our central hypothesis is that vacuum fluctuations are gravitationally active if and only if they are measurable in terms of a physical power spectrum in a suitable macroscopic or mesoscopic detector. This hypothesis is consistent with the observed dark energy density in the universe and offers a resolution of the cosmological constant problem. Using this hypothesis we show that the observable vacuum energy density ρvac in the universe is related to the largest possible critical temperature Tc of superconductors through ρvac=σ·(kTc)4/?3c3, where σ is a small constant of the order 10-3. This relation can be regarded as an analog of the Stefan–Boltzmann law for dark energy. Our hypothesis is testable in Josephson junctions where we predict there should be a cutoff in the measured spectrum at 1.7 THz if the hypothesis is true. 相似文献
987.
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2 下载免费PDF全文
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311++G(d,p) is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311++G(d,p) are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state. 相似文献
988.
In this work, we devote to explore excited‐state intramolecular proton transfer (ESIPT) behavior for a novel fluorescent molecule naphthalimide‐based 2‐(2‐hydroxyphenyl)‐benzothiazole (HNIBT) [New J. Chem. 2019, 43, 9152.] in toluene and methanol (MeOH) solvents. Exploring weak interactions, stable HNIBT‐enol, and HNIBT‐MeOH‐enol complex can be found in S0 state via TDDFT/B3LYP/6‐311+G(d,p) level. Given photoexcitation, intramolecular hydrogen bond O1? H2···N3 of HNIBT‐enol and HNIBT‐MeOH‐enol is dramatically enhanced, which offers impetus for facilitates ESIPT reaction. After repeated comparisons, we verify the unavailability of intermolecular hydrogen bonding effects between HNIBT‐enol and MeOH molecules. In view of excitation, HOMO (π) → LUMO (π*) transition and the changes of electronical densities indeed impulse ESIPT tendency. Via constructing potential energy curves (PECs), for both HNIBT‐enol and HNIBT‐MeOH‐enol complex, the ESIPT could only occur along with intramolecular hydrogen bond O1? H2···N3. Through comparison, the potential barrier falls from 4.124 kcal/mol (HNIBT‐enol) to 2.132 kcal/mol (HNIBT‐MeOH‐enol). Therefore, we confirm that the ESIPT of the HNIBT system happens more easily in the MeOH solvent compared with the toluene solvent. 相似文献
989.
《印度化学会志》2021,98(10):100142
A simple and low cost method for extraction and preconcentration of Arsenazo-III (ARS-III) and Magdala Red (MR) was developed by an efficient cloud point extraction (CPE) method using mixed micelles of Triton X–114 (TX–114) and cetyltrimethyl ammonium bromide (CTAB). Various parameters, such as pH/concentration of H2SO4, surfactant concentrations (TX-114 and CTAB), equilibrium temperature and time have been studied to maximise efficiency. Thermodynamic quantities like change in Gibbs free energy (ΔG0), change in enthalpy (ΔH0) and change in entropy (ΔS0) were calculated. The results show that the CPE of ARS-III and MR dye is feasible, spontaneous, and endothermic in the temperature range of (50–80) °C indicating good recoveries for the developed method. The effect of temperature, surfactant concentration and dye concentration on various thermodynamic quantities was investigated and it was found that ΔG0 values increased with temperature but decreased with surfactant and dye concentration. ΔH0 and ΔS0 values increased as surfactant concentration increased and decreased as dye concentration decreased. The recoveries were found to be the range from 90.02 – 101.03 % for ARS-III and 86.07–99.46 % for MR dyes which proves that the method is highly efficient. 相似文献
990.
《印度化学会志》2021,98(9):100114
We demonstrate how a back-propagation artificial neural network can be trained to represent a potential energy surface (PES) in a formless manner with limited data points and exploited to predict interaction energies for configurations not included in the training set. A similar exercise is undertaken for predicting the eigenvalues and eigenvectors of a model Hamiltonian matrix that delicately depends on parameters and exhibits crossing of eigen values. 相似文献