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961.
962.
不同形貌氧化锌纳米棒的CVD法制备及生长机制讨论 总被引:3,自引:0,他引:3
采用CVD技术制备了不同形貌的ZnO纳米棒.并利用XRD、SEM、能谱仪、荧光光谱仪对比研究了其表面结构、成份、相结构及光致发光特性.结果表明,样品形貌随着沉积位置的变化而变化,其生长遵循金属自催化机制.并且表明离子化氧空位的存在有利于ZnO的绿光发射. 相似文献
963.
Iridium‐ and Osmium‐decorated Reduced Graphenes as Promising Catalysts for Hydrogen Evolution 下载免费PDF全文
Chee Shan Lim Prof. Zdeněk Sofer Rou Jun Toh Alex Yong Sheng Eng Jan Luxa Prof. Martin Pumera 《Chemphyschem》2015,16(9):1898-1905
Renewable energy sources are highly sought after as a result of numerous worldwide problems concerning the environment and the shortage of energy. Currently, the focus in the field is on the development of catalysts that are able to provide water splitting catalysis and energy storage for the hydrogen evolution reaction (HER). While platinum is an excellent material for HER catalysis, it is costly and rare. In this work, we investigated the electrocatalytic abilities of various graphene–metal hybrids to replace platinum for the HER. The graphene materials were doped with 4f metals, namely, iridium, osmium, platinum and rhenium, as well as 3d metals, namely, cobalt, iron and manganese. We discovered that a few hybrids, in particular iridium‐ and osmium‐doped graphenes, have the potential to become competent electrocatalysts owing to their low costs and—more importantly—to their promising electrochemical performances towards the HER. One of the more noteworthy observations of this work is the superiority of these two hybrids over MoS2, a well‐known electrocatalyst for the HER. 相似文献
964.
Dr. Carsten Lenczyk Dr. Dipak Kumar Roy Kai Oberdorf Dr. Jörn Nitsch Dr. Rian D. Dewhurst Dr. Krzysztof Radacki Prof. Dr. Jean-François Halet Prof. Dr. Todd B. Marder Prof. Dr. Matthias Bickelhaupt Prof. Dr. Holger Braunschweig 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(72):16544-16549
The reactivity of a diruthenium tetrahydride complex towards three selected dihydroboranes was investigated. The use of [DurBH2] (Dur=2,3,5,6-Me4C6H) and [(Me3Si)2NBH2] led to the formation of bridging borylene complexes of the form [(Cp*RuH)2BR] (Cp*=C5Me5; 1 a : R=Dur; 1 b : R=N(SiMe3)2) through oxidative addition of the B−H bonds with concomitant hydrogen liberation. Employing the more electron-deficient dihydroborane [3,5-(CF3)2-C6H3BH2] led to the formation of an anionic complex bearing a tetraarylated chain of four boron atoms, namely Li(THF)4[(Cp*Ru)2B4H5(3,5-(CF3)2C6H3)4] ( 4 ), through an unusual, incomplete threefold dehydrocoupling process. A comparative theoretical investigation of the bonding in a simplified model of 4 and the analogous complex nido-[1,2(Cp*Ru)2(μ-H)B4H9] ( I ) indicates that there appear to be no classical σ-bonds between the boron atoms in complex I , whereas in the case of 4 the B4 chain better resembles a network of three B−B σ bonds, the central bond being significantly weaker than the other two. 相似文献
965.
《Journal of computational chemistry》2018,39(1):42-51
In this article, we present a new approach to expand the range of application of protein‐ligand docking methods in the prediction of the interaction of coordination complexes (i.e., metallodrugs, natural and artificial cofactors, etc.) with proteins. To do so, we assume that, from a pure computational point of view, hydrogen bond functions could be an adequate model for the coordination bonds as both share directionality and polarity aspects. In this model, docking of metalloligands can be performed without using any geometrical constraints or energy restraints. The hard work consists in generating the convenient atom types and scoring functions. To test this approach, we applied our model to 39 high‐quality X‐ray structures with transition and main group metal complexes bound via a unique coordination bond to a protein. This concept was implemented in the protein‐ligand docking program GOLD. The results are in very good agreement with the experimental structures: the percentage for which the RMSD of the simulated pose is smaller than the X‐ray spectra resolution is 92.3% and the mean value of RMSD is < 1.0 Å. Such results also show the viability of the method to predict metal complexes–proteins interactions when the X‐ray structure is not available. This work could be the first step for novel applicability of docking techniques in medicinal and bioinorganic chemistry and appears generalizable enough to be implemented in most protein‐ligand docking programs nowadays available. © 2017 Wiley Periodicals, Inc. 相似文献
966.
U. Guth F. Gerlach M. Decker W. Oelßner W. Vonau 《Journal of Solid State Electrochemistry》2009,13(1):27-39
The availability and application of solid-state reference electrodes for potentiometric electrochemical sensors are briefly
reviewed. For a long time, considerable efforts have been made to combine solid-state indicator electrodes with equivalent
reference electrodes to take advantage of the absence of liquid system components to full capacity. In spite of various suggestions
to solve the problem, no type of solid-state reference electrode is so far available with properties completely identical
to conventional ones. 相似文献
967.
利用自旋局域密度泛函的第一性原理对3d过渡金属(TM=V,Cr,Mn,Fe,Co和Ni)掺杂的Ⅱ-Ⅳ-Ⅴ2(CdGeP2和ZnGeP2)黄铜矿半导体的电磁性质进行系统计算,结果发现:V和Cr掺杂的CdGeP2和ZnGeP2将出现铁磁状态(FM),Mn,Fe以及Co掺杂的CdGeB和ZnGeP2将出现反铁磁状态(AFM),而Ni掺杂时,稀磁半导体(DMS)的磁性比较不稳定,其中Cr掺杂的CdGeP2和ZnGeP2将可能是具有较高居里温度Tc的DMS,当TM-3d电子的t2g态部分被填充时,其掺杂的DMS将出现FM状态;而当TM-3d电子的t2g态全满或者全空时,其掺杂的DMS将出现AFM状态,在(Cd,Mn)GeP,和(Zn,Mn)(GeP2中分别掺入电子和空穴载流子,可以发现载流子是否具有TM-3d电子的巡游特性是。DMS是否出现FM状态的主要原因。 相似文献
968.
[Me4N]10[Fe4(OH)4(PW10O37)2] · 15H2O was synthesized by the reaction of FeCl3 ·6H2O, with △-Na8HPW9O34 and Me4NBr. Crystal data: M = 6225.75, space group P21/c with the monoclinic parameters: a = 1.3228(5), b = 3.5634(3), c = 1.5226(2) nm, β = 94.20(2)°, V = 7.1576nm3, 7 = 2,DC = 2.888 g/cm3, Mo Kαradiation (λ = 0.071069 nm), μ= 168.534 cm-1, F(000)=5576, final R = 0.0428 and Rw = 0.1204 for 7086 observed reflections with I > 2σ( I) . The structure of the title compound is the first structurally characterized heteropolymetalate with hydroxo-bridging metal aggregation Fe4OH4 encapsulated in the dimer of Keggin polyoxoanion. 相似文献
969.
V. Rednic M. Coldea M. Valente M. Neumann 《Journal of magnetism and magnetic materials》2009,321(20):3415-3421
X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), magnetization and magnetic susceptibility of Mn1−xAlxNi alloys are reported. A change in the crystallographic structure takes place around x=0.4 from CuAuI to CsCl (B2) structure type. For x0.5 a mixed B2+L21 state exists which incorporates antiferromagnetic (B2) and ferromagnetic (L21) parts. A direct evidence for the existence of local moments on Mn sites in Mn1-xAlxNi alloys is given by the exchange splitting of XPS Mn 3s and Mn 2p3/2 core levels. The gradual filling of the Ni 3d band as the Al concentration increases can be explained by the hybridization of the Ni 3d band and Al 3sp states. 相似文献
970.
This article presents the static dipole polarizabilities of 4d transition-metal monohalides in the framework of density functional theory. The behavior of a large number of density functionals, including various types of the local spin density approximation (LSDA), the generalized gradient approximation (GGA), meta GGA (MGGA), hybrid GGA (HGGA), and hybrid meta GGA (HMGGA), has been assessed in polarizability calculations. The highly accurate CCSD(T) methodology is used to benchmark a variety of functionals. Our results indicate that there is a large variation in performance of the various functionals of each type in the calculation of the dipole polarizability. It turned out that, in the LSDA class, SVWN5 gives better results than SVWN3 for the reference values. Of the GGA methods, BP86 and BPW91 give the best results for our data set, followed by G96LYP. The TPSS functional is the best method of the MGGA class, followed by the VSXC and BB95 functionals. Moreover, the B98 and mPW1PW91 functionals are the best methods of the HGGA lineage, predicting the most accurate static dipole polarizabilities. Finally, TPSS1KCIS and PBE1KCIS are the best methods of the HMGGA functionals for that purpose. In general, it was found that the HGGA and HMGGA functionals provide the best performance. 相似文献