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71.
Tyrosine nitration of human ERK1 introduces an intra-hydrogen bond by molecular dynamics simulations
Xu Wu Zhang Yuanya Achi Oliver Y. Knierim Kathleen D. Hanks Justin G. Wang Yingchun 《Structural chemistry》2019,30(4):1459-1470
Structural Chemistry - ERK1 is an important kinase in Ras–Raf–MEK signaling. We have recently demonstrated by mass spectrometry that Tyr210 of ERK1 can be nitrated, and the nitration... 相似文献
72.
Russian Chemical Bulletin - The previously obtained experimental and quantum chemical data on the composition, structure, stability, and thermodynamic properties of complexes of uracil and a series... 相似文献
73.
Il’in E. G. Parshakov A. S. Danilov V. V. Goryunov E. I. Nifant’ev E. E. 《Russian Journal of Coordination Chemistry》2019,45(5):340-346
Russian Journal of Coordination Chemistry - Some peculiarities of the effect of enantiomers of the monodentate ligand on the stereoisomerism of the mixed octahedral tetrafluoride complexes of... 相似文献
74.
J. Chevallier A. Duarte E. Löcherbach G. Ost 《Stochastic Processes and their Applications》2019,129(1):1-27
We consider spatially extended systems of interacting nonlinear Hawkes processes modeling large systems of neurons placed in and study the associated mean field limits. As the total number of neurons tends to infinity, we prove that the evolution of a typical neuron, attached to a given spatial position, can be described by a nonlinear limit differential equation driven by a Poisson random measure. The limit process is described by a neural field equation. As a consequence, we provide a rigorous derivation of the neural field equation based on a thorough mean field analysis. 相似文献
75.
Elizarova T. G. Zlotnik A. A. Shil’nikov E. V. 《Computational Mathematics and Mathematical Physics》2019,59(11):1832-1847
Computational Mathematics and Mathematical Physics - Regularized equations for binary mixtures of viscous compressible gases (in the absence of chemical reactions) are considered. Two new simpler... 相似文献
76.
Amber M. Kelley Eni Minerali Jennifer E. Wilent Nicholas J. Chambers Kyla J. Stingley G. Tyler Wilson Kimberly S. Petersen 《Tetrahedron letters》2019,60(18):1262-1264
A straightforward method for the asymmetric preparation of novel lactone and lactam spirocycles is described. An initial desymmetrization via a chiral Brønsted acid yields enantioenriched lactones which readily undergo a second cyclization to give the desired spirocycle. 相似文献
77.
78.
Sorokin V. M. Konoshchuk N. V. Khmil D. M. Posudievsky O. Yu. Koshechko V. G. Pokhodenko V. D. 《Theoretical and Experimental Chemistry》2019,55(4):223-231
Theoretical and Experimental Chemistry - A new method is proposed for the formation of MAPbBr3 nanoparticles in situ in a dispersion of polystyrene in toluene in the absence (MAPbBr3@PS) and... 相似文献
79.
A new Schiff base hydrazone (Z)‐2‐(2‐aminothiazol‐4‐yl)‐N′‐(2‐hydroxy‐3‐methoxybenzylidene) acetohydrazide (H2L) and its chelates [VO (HL)2]·5H2O, [Cu (HL)Cl(H2O)]·2H2O and [Fe(L)Cl(H2O)2]·3H2O have been isolated and characterized using different physico‐chemical methods, for example infrared (IR), electron paramagnetic resonance (EPR), thermogravimetric analysis and DTG in the solid state, and 1H‐NMR, 13C‐NMR and UV in solution. Magnetic and UV–visible measurements proposed that the coordination environments are square pyramidal, tetrahedral and octahedral geometries for oxovanadium (IV), Cu (II) and Fe (III), respectively. The ligand acts as mono‐negative NO towards oxovanadium (IV) and Cu (II) ions, and bi‐negative ONO for Fe (III) ion. The geometries of the ligand and its complexes were performed using Gaussian 9 program with density functional theory. The EPR spectral data of oxovanadium (IV) and Cu (II) chelates confirmed the mentioned geometries. The molecular modeling was done, and illustrated bond lengths, bond angles, molecular electrostatic potential, Mulliken atomic charges and chemical reactivity for the inspected compounds. Theoretical IR and 1H‐NMR of the free ligand were calculated. Furthermore, thermodynamic and kinetic parameters for thermal decomposition steps were studied. Docking study of H2L was applied against the proteins of both bacterial strains Staphylococcus aureus and Escherichia coli, as well as the protein of xanthine oxidase as antioxidant agent by Schrödinger suite program utilizing XP glide protocol. Furthermore, antimicrobial, antioxidant and DNA‐binding activities of the compounds have been carried out. 相似文献
80.
Yu Zhang Dr. Novruz G. Akhmedov Prof. Jeffrey L. Petersen Prof. Carsten Milsmann 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(12):3042-3052
Luminescent seven-coordinated zirconium and hafnium complexes bearing three mono-anionic 2,2′-pyridylpyrrolide ligands and one chloride were synthesized. Solid-state structures and the dynamic behaviors in solution were probed by X-ray crystallography and variable temperature 1H NMR experiments, respectively. Absorption spectroscopy and time-dependent density functional theory (TD-DFT) calculations supported a hybrid of ligand-to-metal charge transfer (LMCT)/ligand-to-ligand charge transfer (LLCT) for the visible light absorption band. The complexes (MePMPMe)3MCl (M=Zr, Hf, MePMPMe=3,5-dimethyl-2-(2-pyridyl)pyrrolide) are emissive in solution at room temperature upon irradiation with visible light due to a combination of phosphorescence and fluorescence characterized by excited state lifetimes in the μs and low to sub-ns timescale, respectively. Electrochemical experiments revealed that the zirconium complex possesses a reversible redox event under highly reducing condition (−2.29 V vs. Fc+/0). 相似文献