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Advances in Computational Mathematics - Persistence diagrams are one of the main tools in the field of Topological Data Analysis (TDA). They contain fruitful information about the shape of data.... 相似文献
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Callant Julien Trufin Julien Zuyderhoff Pierre 《Methodology and Computing in Applied Probability》2022,24(2):595-611
Methodology and Computing in Applied Probability - In this paper, we study a generalized version of the expected time in the red and the expected area in red introduced in Loisel (2005). We derive... 相似文献
3.
Loïc Chevalier Julien Bruchon Nicolas Moulin Pierre-Jacques Liotier Sylvain Drapier 《Comptes Rendus Mecanique》2018,346(8):617-633
This paper introduces a numerical method able to deal with a general bi-fluid model integrating capillary actions. The method relies first on the precise computation of the surface tension force. Considering a mathematical transformation of the surface tension virtual work, the regularity required for the solution on the evolving curved interface is weakened, and the mechanical equilibrium of the triple line can be enforced as a natural condition. Consequently, contact angles of the liquid over the solid phase result naturally from this equilibrium. Second, for an exhaustive representation of capillary actions, pressure jumps across the interface must be accounted for. A pressure enrichment strategy is used to properly compute the discontinuities in both pressure and gradient fields. The resulting method is shown to predict nicely static contact angles for some test cases, and is evaluated on complex 3D cases. 相似文献
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Highly Phosphorescent Crystals of Square‐Planar Platinum Complexes with Chiral Organometallic Linkers: Homochiral versus Heterochiral Arrangements,Induced Circular Dichroism,and TD‐DFT Calculations 下载免费PDF全文
Dr. Hugo Sesolis Dr. Julien Dubarle‐Offner Dr. Carmen K. M. Chan Emmanuel Puig Geoffrey Gontard Pierre Winter Prof. Andrew L. Cooksy Prof. Vivian W. W. Yam Dr. Hani Amouri 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(24):8032-8037
A novel class of chiral luminescent square‐planar platinum complexes with a π‐bonded chiral thioquinonoid ligand is described. Remarkably the presence of this chiral organometallic ligand controls the aggregation of this square planar luminophor and imposes a homo‐ or hetero‐chiral arrangement at the supramolecular level, displaying non‐covalent Pt–Pt and π–π interactions. Interestingly these complexes are highly luminescent in the crystalline state and their photophysical properties can be traced to their aggregation in the solid state. A TD‐DFT calculation is obtained to rationalize this unique behavior. 相似文献
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Detrimental Ni(0) transfer in Kumada catalyst transfer polycondensation of benzo[2,1‐b:3,4‐b']dithiophene 下载免费PDF全文
Anjan Bedi Julien De Winter Pascal Gerbaux Guy Koeckelberghs 《Journal of polymer science. Part A, Polymer chemistry》2016,54(12):1706-1712
This article deals with the Kumada Catalyst Transfer Polycondensation (KCTP) of 4,7‐dioctylbenzo[2,1‐b:3,4‐b']dithiophene ( BDP‐Oct ) using Ni(II) catalyst or In/cat combination. A combination of MALDI MS, GPC, and 31P NMR spectroscopy is used to reveal the failure of the KCTP of this particular monomer. Intermolecular transfer reactions to monomer appeared to prevent the formation of polymer. This result is remarkable, since isomeric benzo[1,2‐b:4,5‐b']dithiophene polymerizes in a controlled way. The presence of a “non‐aromatic double bond” in annulated monomers is discussed. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 1706–1712 相似文献
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Dr. Tim Schleif Dr. Jörg Tatchen Julien F. Rowen Frederike Beyer Prof. Dr. Elsa Sanchez-Garcia Prof. Dr. Wolfram Sander 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(46):10452-10458
The Cope rearrangement of selectively deuterated isotopomers of 1,5-dimethylsemibullvalene 2 a and 3,7-dicyano-1,5-dimethylsemibullvalene 2 b were studied in cryogenic matrices. In both semibullvalenes the Cope rearrangement is governed by heavy-atom tunneling. The driving force for the rearrangements is the small difference in the zero-point vibrational energies of the isotopomers. To evaluate the effect of the driving force on the tunneling probability in 2 a and 2 b , two different pairs of isotopomers were studied for each of the semibullvalenes. The reaction rates for the rearrangement of 2 b in cryogenic matrices were found to be smaller than the ones of 2 a under similar conditions, whereas differences in the driving force do not influence the rates. Small curvature tunneling (SCT) calculations suggest that the reduced tunneling rate of 2 b compared to that of 2 a results from a change in the shape of the potential energy barrier. The tunneling probability of the semibullvalenes strongly depends on the matrix environment; however, for 2 a in a qualitatively different way than for 2 b . 相似文献