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1.
Total glucosides of paeony are the active constituents of Paeoniae Radix Alba. In this study, a novel strategy was proposed to find more metabolites and the differences between paeoniflorin, albiflorin and total glucosides of paeony (TGP). This strategy was characterized as follows: firstly, the animals were divided into three groups (paeoniflorin, albiflorin and TGP) to identify the source of TGP metabolites from paeoniflorin or albiflorin; secondly, a generic information‐dependent acquisition scan for the low‐level metabolites was triggered by the multiple mass defect filter and dynamic background subtraction; thirdly, the metabolites were identified with a combination of data‐processing methods including mass defect filtering, neutral loss filtering and product ion filtering; finally, a comparative study was used in the metabolism of paeoniflorin, albiflorin and TGP. Based on the strategy, 18 metabolites of TGP, 10 metabolites of paeoniflorin and 13 metabolites of albiflorin were identified respectively. The results indicated that the hydrolysis, conjugation reaction and oxidization were the major metabolic pathways, and the metabolic sites were the glycosidic linkage, the ester bond and the benzene ring. This study is first to explore the metabolism of TGP, and these findings enhance our understanding of the metabolism and the interactions of paeoniflrin and albiflorin in TGP. Copyright © 2015 John Wiley & Sons, Ltd.  相似文献   
2.
The standard enthalpies of formation of selected ternary half-Heusler type compositions XYZ (X = Au, Co, Fe, Ir, Ni, Pd, Pt, Rh, Ru; Y = Hf, Mn, Ti, Zr; Z = Ga, Sn) were measured using high temperature direct reaction calorimetry. The measured standard enthalpies of formation (in kJ/mole of atoms) of the half-Heusler compounds (prototype MgAgAs, Pearson symbol cF12, space group F-43m) are, IrMnSn (−29.4 ± 1.8); NiTiSn (−52.6 ± 2.4); PtHfSn (−98.8 ± 3.4); PtMnSn (−55.8 ± 2.6); PtTiSn (−93.6 ± 3.3); PtZrSn (−104.9 ± 3.8); for the B2 compound (prototype CsCl, Pearson symbol cP2, space group Pm-3m), RuMnGa (−26.9 ± 1.7); for the C1 structured (prototype CaF2, Pearson symbol cF12, space group Pm-3m) or the C1b structured compound IrMnGa (−40.9 ± 1.7). Indicative standard enthalpies of formation of the following compounds were obtained, half-Heusler compounds AuMnSn, CoTiSn, IrZrSn, NiHfSn, NiZrSn, PdHfSn, PdZrSn, RhTiSn; Heusler compound (prototype Cu2MnAl, Pearson symbol cF16, space group Fm-3m) RhMnSn; hexagonal compound (prototype BeZrSi, Pearson symbol hP6, space group P63/mmc) PtMnGa and another type of hexagonal compound (prototype RhHfSn, Pearson symbol hP18, space group P-62c) RhHfSn, IrZrsn, RhZrSn. Values were compared with ab initio calculations from AFLOW and OQMD. Lattice parameters of these compounds were determined using X-ray diffraction (XRD) analysis. Microstructures were characterized using scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS). Selected alloys were further annealed to investigate phase transformations and phase relationships.  相似文献   
3.
Following a recent investigation on the N(2D) + H2O reaction [Homayoon et al., J. Phys. Chem. Lett. 5, 3508 (2014)], we report on an experimental and theoretical study of the isotopologue N(2D) + D2O reaction. Crossed molecular beam (CMB) experiments were conducted at a collision energy of 10.3 kcal mol–1. Quasiclassical trajectory calculations were performed on a recent potential energy surface to derive the centre-of-mass functions necessary to simulate the CMB laboratory distributions. Excellent agreement was found. The importance of the channel leading to HON/DON was confirmed. The inclusion of this channel, in addition to that leading to the isomer HNO/DNO, can affect the models considering the coupling between nitrogen and oxygen chemistry in the upper atmosphere of Titan.  相似文献   
4.
The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm?1). The RMS errors for J-specific excitation energies range from 414 to 783 cm?1 and are comparable to previously reported J-averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory.  相似文献   
5.
6.
For the long-range infrared imaging system, the marine atmospheric turbulence degrades seriously the probability of object recognition and tracking. In this study, the angle of arrival fluctuations of an optical wave, which describes the distortion effects of marine atmospheric turbulence on an infrared optical imaging system, is investigated in detail both analytically and numerically. Analytic expressions of the angle of arrival fluctuations are derived for optical plane and spherical waves propagating through weak marine atmospheric turbulence with horizontal path, and they consider simultaneously finite turbulence inner scale, turbulence outer scale, wavelength, and aperture diameters. Numerical calculations are conducted to analyze the influence of marine weak turbulence on the infrared imaging. The results are useful for understanding the potential impact of deviations from the terrestrial turbulence.  相似文献   
7.
The prediction of volume fractions in order to measure the multiphase flow rate is a very important issue and is the key parameter of multi-phase flow meters (MPFMs). Currently, the gamma ray attenuation technique is known as one of the most precise methods for obtaining volume fractions. The gamma ray attenuation technique is based on the mass attenuation coefficient, which is sensitive to density changes; density is sensitive in turn to temperature and pressure fluctuations. Therefore, MPFM efficiency depends strongly on environmental conditions. The conventional solution to this problem is the periodical recalibration of MPFMs, which is a demanding task. In this study, a method based on dual-modality densitometry and artificial intelligence (AI) is presented, which offers the advantage of the measurement of the oil–gas–water volume fractions independent of density changes. For this purpose, several experiments were carried out and used to validate simulated dual modality densitometry results. The reference density point was established at a temperature of 20 °C and pressure of 1 bar. To cover the full range of likely density fluctuations, four additional density sets were defined (at changes of ±4% and ±8% from the reference point). An annular regime with different percentages of oil, gas and water at different densities was simulated. Four features were extracted from the transmission and scattered detectors and were applied to the artificial neural network (ANN) as inputs. The input parameters included the 241Am full energy peak, 137Cs Compton edge, 137Cs full energy peak and total scattered count, and the outputs were the oil and air percentages. A multi-layer perceptron (MLP) neural network was used to predict the volume fraction independent of the oil and water density changes. The obtained results show that the proposed ANN model achieved good agreement with the real data, with an estimated root mean square error (RMSE) of less than 3.  相似文献   
8.
Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about −1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about −6.5 to −5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about −5.0 to −1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.  相似文献   
9.
齐月  房世波  周文佐 《物理学报》2015,64(8):89201-089201
利用1961-2011年中国东、西部地区地面太阳辐射和长期气象数据观测资料, 综合分析了东、西部地区地面太阳总辐射的变化特征, 并结合云量、日照百分率、风速、相对湿度等分析了影响东、西部地面太阳总辐射的变化原因. 结果表明: 近50年来东、西部地区地面太阳总辐射整体呈下降趋势, 下降幅度有所不同; 20世纪90年代之前大部分地区地面太阳总辐射呈下降趋势, 之后呈缓慢增加; 东西部各地区地面太阳总辐射与日照时数间存在显著相关性; 分析影响地面太阳总辐射减少的因素, 东部地区地面太阳总辐射与日照百分率呈显著正相关, 日照百分率是影响地面太阳总辐射减少的主要因素, 总云量与低云量已不是东部地区影响太阳辐射的主要因素; 西部地区地面太阳辐射与云量相关性较低, 主要受大气污染和日照百分率的影响. 风速成为影响地面大气辐射的一个重要因子, 并且风是驱逐大气对流层雾霾等大气污染的主要因子, 这进一步证实了大气污染已经成为影响地面太阳辐射的重要因素, 尤其在中国东部地区.  相似文献   
10.
Two new Hg(II) coordination polymers containing N,N′-Bis-pyridin-3-ylmethylene-naphtalene-1,5-diamine ligand were synthesized by conventional and sonochemical methods, characterized by spectroscopic techniques (FT-IR and elemental analysis), and their X-ray crystallographic structures were determined. The crystal packing and supramolecular features of these coordination polymers were studied using geometrical analysis and Hirshfeld surface analysis. The crystal structure analysis revealed that H⋯H contacts, C–H⋯π and C–H⋯X (X = Cl for 1 and X = Br for 2) hydrogen bonding interactions are strong enough to govern the supramolecular architecture. The BFDH analysis helps us to compare the predicted morphology to that obtained under ultrasonication. This study may provide further insight into discovering the role of weak intermolecular interactions in the context of nano-supramolecular assembly.  相似文献   
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