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61.
62.
Inside Back Cover: Circularly Polarized Luminescence from Axially Chiral BODIPY DYEmers: An Experimental and Computational Study (Chem. Eur. J. 45/2016) 下载免费PDF全文
63.
Limiting the Number of Potential Binding Modes by Introducing Symmetry into Ligands: Structure‐Based Design of Inhibitors for Trypsin‐Like Serine Proteases 下载免费PDF全文
Norbert Furtmann Daniela Häußler Tamara Scheidt Dr. Marit Stirnberg Prof. Dr. Torsten Steinmetzer Prof. Dr. Jürgen Bajorath Prof. Dr. Michael Gütschow 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(2):610-625
In the absence of X‐ray data, the exploration of compound binding modes continues to be a challenging task. For structure‐based design, specific features of active sites in different targets play a major role in rationalizing ligand binding characteristics. For example, dibasic compounds have been reported as potent inhibitors of various trypsin‐like serine proteases, the active sites of which contain several binding pockets that can be targeted by cationic moieties. This results in several possible orientations within the active site, complicating the binding mode prediction of such compounds by docking tools. Therefore, we introduced symmetry in bi‐ and tribasic compounds to reduce conformational space in docking calculations and to simplify binding mode selection by limiting the number of possible pocket occupations. Asymmetric bisbenzamidines were used as starting points for a multistage and structure‐guided optimization. A series of 24 final compounds with either two or three benzamidine substructures was ultimately synthesized and evaluated as inhibitors of five serine proteases, leading to potent symmetric inhibitors for the pharmaceutical drug targets matriptase, matriptase‐2, thrombin and factor Xa. This study underlines the relevance of ligand symmetry for chemical biology. 相似文献
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Estephania Lira Jonas ?. Hansen Peipei Huo Ralf Bechstein Patrick Galliker Erik L?gsgaard Bj?rk Hammer Stefan Wendt Flemming Besenbacher 《Surface science》2010,604(21-22):1945-1960
High-resolution scanning tunneling microscopy (STM) and temperature-programmed desorption (TPD) were used to study the interaction of O2 with reduced TiO2(110)–(1 × 1) crystals. STM is the technique of choice to unravel the relation between vacancy and non-vacancy assisted O2 dissociation channels as a function of temperature. It is revealed that the vacancy-assisted, first O2 dissociation channel is preferred at low temperature (~ 120 K), whereas the non-vacancy assisted, second O2 dissociation channel operates at temperatures higher than 150 K–180 K. Based on the STM results on the two dissociative O2 interaction channels and the TPD data, a new comprehensive model of the O2 chemisorption on reduced TiO2(110) is proposed. The model explains the relations between the two dissociative and the molecular O2 interaction channels. The experimental data are interpreted by considering the available charge in the near-surface region of reduced TiO2(110) crystals, the kinetics of the two O2 dissociation channels as well as the kinetics of the diffusion and reaction of Ti interstitials. 相似文献
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67.
Torsten Fliessbach 《Zeitschrift für Physik A Hadrons and Nuclei》1971,242(4):287-291
We investigate the effect of the antisymmetrization on the density distribution for nucleus-nucleus scattering. In contrast to an earlier paper1 the motion of the nuclei is now taken into account. For experimentally available energies we find no pronounced density compression in the overlap region. For very high energies a superposition of the densities is justified. 相似文献
68.
Andreas?GerndtEmail author Marc?Schirski Torsten?Kuhlen Christian?Bischof 《Journal of Mathematical Modelling and Algorithms》2005,4(1):35-52
The use of Virtual Reality (VR) techniques for the investigation of complex flow phenomena offers distinct advantages in comparison to conventional visualization techniques. Especially for unsteady flows, VR methodology provides an intuitive approach for the exploration of simulated fluid flows. However, the visualization of Computational Fluid Dynamics (CFD) data is often too time-consuming to be carried out in real-time, and thus violates essential constraints concerning real-time interaction and visualization. To overcome this obstacle, we make use of the fact that typically a multi-block approach is employed for domain decomposition, and we use the corresponding data structures for the computation of path lines and for parallelization. In this paper, we present the synthesis of fragmented multi-block data sets and our implementation of an accurate path line integration scheme in order to speed up path line computations. We report on the results of our efforts and describe a combination of this algorithm with a highly efficient visualization approach of large amounts of particle traces, thus considerably improving interactivity when exploring large scale CFD data sets.Mathematics Subject Classifications (2000) 76Mxx, 76M27, 76M28, 65M55, 65L05, 65L06, 65D05, 65Y05, 68U05. 相似文献
69.
Bartholomy O Credé V van Pee H Anisovich AV Anton G Bantes R Beloglazov Y Bogendörfer R Castelijns R Ehmanns A Ernst J Fabry I Flemming H Fösel A Freiesleben H Fuchs M Funke Ch Gothe R Gridnev A Gutz E Höffgen SK Horn I Hössl J Joosten R Junkersfeld J Kalinowsky H Klein F Klempt E Koch H Konrad M Kopf B Krusche B Langheinrich J Löhner H Lopatin I Lotz J Matthäy H Menze D Messchendorp J Morales C Novinski D Ostrick M Radkov A Reinnarth J Sarantsev AV Schadmand S Schmidt Ch Schmieden H Schoch B 《Physical review letters》2005,94(1):012003
Single pi(0) photoproduction has been studied with the CB-ELSA experiment at Bonn using tagged photon energies between 0.3 and 3.0 GeV. The experimental setup covers a very large solid angle of approximately 98% of 4pi. Differential cross sections dsigma/dOmega have been measured. Complicated structures in the angular distributions indicate a variety of different resonances being produced in the s channel intermediate state gammap-->N(*)(Delta(*))-->ppi(0). A combined analysis including the data presented in this letter along with other data sets reveals contributions from known resonances and evidence for a new resonance N(2070)D15. 相似文献
70.
Torsten Ehrhardt 《Journal of Functional Analysis》2004,208(1):64-106
It is well known that a Toeplitz operator is invertible if and only if its symbols admits a canonical Wiener-Hopf factorization, where the factors satisfy certain conditions. A similar result holds also for singular integral operators. More generally, the dimension of the kernel and cokernel of Toeplitz or singular integral operators which and Fredholm operators can be expressed in terms of the partial indices of an associated Wiener-Hopf factorization problem.In this paper we establish corresponding results for Toeplitz plus Hankel operators and singular integral operators with flip under the assumption that the generating functions are sufficiently smooth (e.g., Hölder continuous). We are led to a slightly different factorization problem, in which pairs , instead of the partial indices appear. These pairs provide the relevant information about the dimension of the kernel and cokernel and thus answer the invertibility problem. 相似文献