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951.
Igor V. Zatovsky Nikolay S. Slobodyanik V. I. Ivanenko Yu. S. Oseledchik V. Yu. Letsenko Tetiana I. Ushchapivska 《Crystal Research and Technology》2016,51(2):178-182
Solid solutions KTi1‐XHfXOPO4 (х = 0.008 – 0.107) possessing the KTiOPO4 structure, have been synthesized in molten system K2O‐P2O5‐TiO2‐HfF4. The crystal growth experiment of Hf‐doped KTP crystal has been reported. The X‐ray powder diffraction data and chemical analysis are also presented. It has been shown that KTiOPO4 crystal structure slightly changes when Hf incorporates into the framework. Transmission/absorption spectra of KTi0.974Hf0.026OPO4 crystals have been recorded. The incorporation of Hf ions shifts the optical absorption edge in the UV‐visible spectrum towards the long‐wavelength region with absorption near 387 nm. 相似文献
952.
Magnesium Hexafluoridozirconates MgZrF6·5H2O,MgZrF6·2H2O,and MgZrF6: Structures,Phase Transitions,and Internal Mobility of Water Molecules
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Andrey V. Gerasimenko Kseniya A. Gaivoronskaya Arseny B. Slobodyuk Nina A. Didenko 《无机化学与普通化学杂志》2017,643(22):1785-1792
The MgZrF6 · n H2O (n = 5, 2 and 0) compounds were studied by the methods of X‐ray diffraction and 19F, MAS 19F, and 1H NMR spectroscopy. At room temperature, the compound MgZrF6 · 5H2O has a monoclinic C‐centered unit cell and is composed of isolated chains of edge‐sharing ZrF8 dodecahedra reinforced with MgF2(H2O)4 octahedra and uncoordinated H2O molecules and characterized by a disordered system of hydrogen bonds. In the temperature range 259 to 255 K, a reversible monoclinic ? two‐domain triclinic phase transition is observed. The phase transition is accompanied with ordering of hydrogen atoms positions and the system of hydrogen bonds. The structure of MgZrF6 · 2H2O comprises a three‐dimensional framework consisting of chains of edge‐sharing ZrF8 dodecahedra linked to each other through MgF4(H2O)2 octahedra. The compound MgZrF6 belongs to the NaSbF6 type and is built from regular ZrF6 and MgF6 octahedra linked into a three‐dimensional framework through linear Zr–F–Mg bridges. The peaks in 19F MAS spectra were attributed to the fluorine structural positions. The motions of structural water molecules were studied by variable‐temperature 1H NMR spectroscopy. 相似文献
953.
K. Helios H. Maniak M. Sowa W. Zierkiewicz M. Wąsińska-Kałwa M. Giurg 《Journal of Coordination Chemistry》2017,70(20):3471-3487
The first metal complex of Phx-1 ligand, bis(2-amino-4,4α-dihydro-4α,7-dimethyl-3H-phenoxazin-3-one)nitratosilver(I), [Ag(Phx-1)2NO3], has been obtained and investigated by single crystal X-ray diffraction and vibrational spectroscopy methods. The Ag+ is bonded to heterocyclic nitrogen atoms of two organic ligands and one oxygen atom of a nitrate anion. The Phx-1 ligand coordination mode is supported by IR and Raman spectra, interpreted with the help of theoretical DFT studies. The antibacterial activity of the ligand and its Ag(I) complex as well as some reference compounds were screened against Gram-positive and Gram-negative bacteria, applying microdilution procedures. High sensitivity to the studied complex was found for Rhodococcus erythropolis and Bacillus licheniformis strains. Modified Phx-1 ligand preparation procedures are also presented. 相似文献
954.
Hierarchy of equations to calculate the linear spectra of molecular aggregates: Time‐dependent and frequency domain formulation
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Pan‐Pan Zhang Zeng‐Zhao Li Alexander Eisfeld 《International journal of quantum chemistry》2017,117(14)
In a recent publication (Ritschel et al., J. Chem. Phys. 2015, 142, 034115) we have derived a hierarchy of coupled differential equations in time domain to calculate the linear optical properties of molecular aggregates. Here, we provide details about issues concerning the numerical implementation. In addition we present the corresponding hierarchy in frequency domain. 相似文献
955.
We show how to formulate two-point boundary-value problems in order to compute fully-developed laminar channel and tube flow profiles for viscoelastic fluid models. The formulation is applied to Couette and pressure-driven flows separately, or a combination of both. The application of this methodology is illustrated analytically for the Upper-Convected Maxwell Model, and it is applied computationally for the Phan-Thien/Tanner and Giesekus Models. Numerical solutions exist for the last two models [J.Y. Yoo, H.C. Choi, On the steady simple shear flows of the one-mode Giesekus fluid, Rheol. Acta 28 (1989) 13–24; P.J. Oliveira, F.T. Pinho, Analytical solution for fully developed channel and pipe flow of Phan-Thien–Tanner fluids, J. Fluid Mech. 387 (1999) 271–280; M.A. Alves, F.T. Pinho, P.J. Oliveira, Study of steady pipe and channel flows of a single-mode Phan-Thien–Tanner fluid, J. Non-Newtonian Fluid Mech. 101 (2001) 55–76], allowing verification of the computational technique. Subsequently, the computational algorithm is applied to the constant-volume polymer blend models of Maffettone and Minale [P.L. Maffettone, M. Minale, Equation of change for ellipsoidal drops in viscous flow, J. Non-Newtonian Fluid Mech. 84 (1999) 105–106 (Erratum), J. Non-Newtonian Fluid Mech. 78 (1998) 227–241] and Dressler and Edwards [M. Dressler, B.J. Edwards, The influence of matrix viscoelasticity on the rheology of polymer blends, Rheol. Acta 43 (2004) 257–282; M. Dressler, B.J. Edwards, Rheology of polymer blends with matrix-phase viscoelasticity and a narrow droplet size distribution, J. Non-Newtonian Fluid Mech. 120 (2004) 189–205]. Rheological and morphological properties of the model blends are thus obtained as functions of the spatial position within the channel, applied pressure drop, and shear rate at the wall. 相似文献
956.
In order to determine the characteristics of the peristaltic transport of shear thinning non-Newtonian materials, the motion of a third-order fluid in a planar channel having walls that are transversely displaced by an infinite, harmonic traveling wave of large wavelength and negligibly small Reynolds number was analyzed using a perturbation expansion in terms of a variant of the Deborah number. Within the range of validity of this analysis, we found the pumping rate of a shear-thinning fluid is less than that for a Newtonian fluid having a shear viscosity the same as the lower-limiting viscosity of the nonNewtonian material. Also, the space of variables for which trapping of a bolus of fluid occurs is reduced for the shear-thinning fluid investigated here. 相似文献
957.
LIF技术测量浓度场的影响因素分析 总被引:5,自引:0,他引:5
本文研究了作为示踪剂的荧光素钠的谱图,测定了荧光素钠在蒸馏水和普通自来水中的吸光系数,估算了荧光分子的平均寿命。最后,详细分析了浓度、激光功率、温度、pH值和截止滤光片对荧光强度的影响。 相似文献
958.
The performance of Partial Least Squares regression (PLS) in predicting the output with multivariate cross‐ and autocorrelated data is studied. With many correlated predictors of varying importance PLS does not always predict well and we propose a modified algorithm, Partitioned Partial Least Squares (PPLS). In PPLS the predictors are partitioned into smaller subgroups and the important subgroups with high prediction power are identified. Finally, regular PLS analysis using only those subgroups is performed. The proposed Partitioned PLS (PPLS) algorithm is used in the analysis of data from a real pharmaceutical batch fermentation process for which the process variables follow certain profiles during a specific fermentation period. We observed that PPLS leads to a more accurate prediction of the yield of the fermentation process and an easier interpretation, since fewer predictors are used in the final PLS prediction. In the application important issues such as alignment of the profiles from one batch to another and standardization of the predictors are also addressed. For instance, in PPLS noise magnification due to standardization does not seem to create problems as it might in regular PLS. Finally, PPLS is compared to several recently proposed functional PLS and PCR methods and a genetic algorithm for variable selection. More specifically for a couple of publicly available data sets with near infrared spectra it is shown that overall PPLS has lower cross‐validated error than PLS, PCR and the functional modifications hereof, and is similar in performance to a more complex genetic algorithm. Copyright © 2011 John Wiley & Sons, Ltd. 相似文献
959.
960.
高掺杂Ce,Gd(Y_(3-x-y)Ce_xGd_y)Al_5O_(12)荧光粉的发光下降及温度猝灭特性 总被引:1,自引:1,他引:0
采用高温固相法分别合成了不同Ce浓度掺杂的和固定Ce浓度为0.06不同Gd浓度掺杂的Y3Al5O12(YAG)系列荧光粉,通过测量其激发、发射光谱、漫反射光谱、荧光寿命和变温发射光谱,研究了掺杂元素的浓度对荧光粉发光性能的影响以及荧光粉发光的温度猝灭性质。研究结果表明:荧光粉发光强度随着Ce3+掺杂浓度和Gd3+掺杂浓度的提高均呈下降趋势。分析发现,荧光粉发光强度下降并非主要由浓度猝灭所引起,而是由于高浓度掺杂下发生YAG基质与Ce3+对激发光的竞争吸收,导致Ce3+对激发光的吸收量减少,从而影响发光强度。温度实验表明,随着温度的升高,荧光粉发光强度下降。Ce含量的改变对YAG:Ce荧光粉的热猝灭性质影响较小,Gd的掺杂使荧光粉的发射波长向长波方向移动,同时热猝灭现象严重。 相似文献