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排序方式: 共有847条查询结果,搜索用时 15 毫秒
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Prof. Piotr Bałczewski Dr. Emilia Kowalska Dr. Ewa Różycka-Sokołowska Dr. Joanna Skalik Dr. Krzysztof Owsianik Dr. Marek Koprowski Dr. Bernard Marciniak Dr. Dariusz Guziejewski Prof. Witold Ciesielski 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(62):14148-14161
The highly substituted mono-aryl/alkylthio-(hetero)acenes prepared in this study have been found to be thermally more stable (Tdecomp.=331–354 °C) than the known di-aryl/alkylthio-substituted acenes by an average of 25 °C. They are also much more photostable at 254 and 365 nm (in both argon and air) than the parent anthracene and other reported anthracenes. The most photostable aryl/alkylthio-anthracenes at 254 nm were found to be 60–70 (in air) and 130 (in argon) times more stable in solution than the unsubstituted anthracene, and much more stable than known EDG/EWG-substituted anthracenes (EDG=electron-donating group, EWG=electron-withdrawing group) with an extended aromatic core. Furthermore, the acenes showed significantly higher photostability at 365 nm in both air and argon. The anthracenes were obtained by the novel thio-Friedel–Crafts/Bradsher cyclization reaction of hitherto unknown [o-(1,3-dithian-2-yl)aryl](aryl)methyl thioethers. The developed approach provides a general access to mono-aryl/alkylthio-substituted (hetero)acene frameworks containing at least three fused (hetero)aromatic rings. The characteristic feature of this approach, which leads to highly substituted acenes, is that the substituents, unlike in other methods, may be introduced at an early stage of the synthesis. DFT and TD-DFT calculations confirmed the stabilizing role of the aryl/alkylthio substituent in the mono-aryl/alkylthio-substituted anthracenes, which are the most stable anthracenes prepared to date. Their high photostability is mainly due to the quenching of singlet oxygen by the acene and the quenching of the acene S1 state by molecular oxygen. 相似文献
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Sergue A. Nazarov Maria Specovius‐Neugebauer 《Mathematical Methods in the Applied Sciences》2004,27(13):1507-1544
The approximation of solutions to boundary value problems on unbounded domains by those on bounded domains is one of the main applications for artificial boundary conditions. Based on asymptotic analysis, here a new method is presented to construct local artificial boundary conditions for a very general class of elliptic problems where the main asymptotic term is not known explicitly. Existence and uniqueness of approximating solutions are proved together with asymptotically precise error estimates. One class of important examples includes boundary value problems for anisotropic elasticity and piezoelectricity. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
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Witold Mizerski Marek K. Kalinowski 《Monatshefte für Chemie / Chemical Monthly》1992,123(8-9):665-674
Summary Electrostatic potentials in the vicinity of isolated molecules of typical nonaqueous solvents were computed in the MNDO approximation. It was found that the calculated dipole moments are in good agreement with experimental values. However, it turned out that in many cases electrostatic interactions of ions with solvent molecules cannot be described in the frame of ion-dipole interactions. Thus, two computable parameters,UN andUP describing short-range electrostatic interactions of a solvent molecule with a cation or an anion of radiusR were proposed. The dependence ofUN andUP uponR is analyzed in the context of ion-solvent interactions.
Elektrostatische Potentiale von Molekülen und Voraussage von Lewis-Säure-Base-Eigenschaften von Lösungsmitteln, 1. Mitt.: Allgemeine Grundlagen
Zusammenfassung Es wurden die elektrostatischen Potentiale in der Umgebung von isolierten Molekülen typischer nichtwäßriger Lösungsmittel in der MNDO-Näherung berechnet. Die berechneten Dipolmomente waren in guter Übereinstimmung mit den experimentellen Werten. Es wurde jedoch beobachtet, daß in vielen Fällen die elektrostatischen Wechselwirkungen von Ionen mit Lösungsmittelmolekülen nicht im Rahmen von Ionen-Dipol-Wechselwirkungen beschrieben werden können. Dafür wurden zwei berechenbare ParameterUN undUP zur Beschreibung von elektrostatischen Wechselwirkungen im Nahbereich eines Lösungsmittelmoleküls mit einem Kationen- oder AnionenradiusR vorgeschlagen. Die Abhängigkeit vonUN undUP vonR wurde im Zusammenhang von Ionen-Solvens-Wechselwirkungen untersucht.相似文献
7.
Piotr Bogusaw Mucha Witold Sadowski 《Mathematical Methods in the Applied Sciences》2005,28(15):1867-1880
The paper analyses long time behaviour of solutions of the Navier–Stokes equations in a two‐dimensional pipe‐like domain. The system is studied with perfect slip boundary conditions with arbitrary inflow conditions at infinity. The main results show the existence of global in time solutions and of an attractor for the dynamical system generated by the model. The paper also establishes an upper bound for the Hausdorff dimension of the attractor. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
8.
H. Fawcett S. Barlag H. Becker E. Belau T. Böhringer M. Bosman V. Castillo V. Chabaud D. Bucholz C. Damerell C. Daum G. De Rijk H. Dietl S. Gill A. Gillman R. Gilmore T. Gooch P. Gras Z. Hajduk E. Higon B. Hyams D. Kelsey J. Kemmer R. Klanner U. Kötz S. Kwan B. Lücking G. Lütjens G. Lutz J. Malos W. Männer E. Neugebauer H. Palka M. Pepé G. Polok J. Richardson M. Rozanska K. Rybicki H. Seebrunner U. Stierlin R. Tapper H. Tiecke M. Turala G. Waltermann S. Watts P. Weilhammer F. Wickens L. Wiggers A. Wylie T. Zeludziewicz ACCMOR Collaboration 《Zeitschrift fur Physik C Particles and Fields》1990,46(4):513-519
The production of the neutralK ? (892) resonances by 200 GeVK ? andπ ? has been studied over the kinematic range 0.0<x f<1.0 andp t 2 <5.0 GeV2. Longitudinal and transverse momentum distributions are presented. In addition the decay angular distributions inK ? fragmentation to \(\bar K^{0*} \) have been investigated. 相似文献
9.
Le Guennic B Neugebauer J Reiher M Autschbach J 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(5):1677-1686
The experimental 13C NMR chemical shift of the central carbon atom in the octahedral [(Ph3PAu)6C]2+ cluster was investigated on the basis of relativistic density functional calculations. In order to arrive at independent model conclusions regarding the value of the chemical shift, a systematic study of the dependence of the cluster structure on the phosphine ligands, the chosen density functionals, and the basis set size was conducted. The best structures obtained were then used in the NMR calculations. Because of the cage-like cluster structure a pronounced deshielding of the central carbon nucleus could have been expected. However, upon comparison with the 13C NMR properties of the related complex [C{Au[P(C6H5)2(p-C6H4NMe2)]}6]2+, Schmidbaur et al. have assigned a signal at delta=135.2 ppm to the interstitial carbon atom. Our calculations confirm this value in the region of the aromatic carbon atoms of the triphenylphosphine ligands. The close-lying signals of the 108 phenyl carbon atoms can explain the difficulties of assigning them experimentally. 相似文献
10.
S. Barlag H. Becker T. Böhringer M. Bosman V. Castillo V. Chabaud D. Buchholz C. Damerell C. Daum H. Dietl H. Fawcett S. Gill A. Gillman R. Gilmore T. Gooch L. Görlich P. Gras Z. Hajduk E. Higon B. D. Hyams D. P. Kelsey J. Kemmer R. Klanner U. Kötz S. Kwan B. Lücking G. Lütiens G. Lutz J. Malos W. Männer E. Neugebauer H. Palka M. Pepé J. Richardson G. De Rijk K. Rybicki H. J. Seebrunner U. Stierlin H. G. Tiecke M. Turala G. Waltermann S. Watts P. Weilhammer F. Wickens L. W. Wiggers A. Wylie T. Zeludziewicz ACCMOR Collaboration 《Zeitschrift fur Physik C Particles and Fields》1987,37(1):17-23
We have measured the lifetimes of hadronically produced charged and neutralD mesons using silicon microstrip detectors and an active silicon target in the NA32 spectrometer at the CERN SPS. We obtainτ D± = (10.9± 1.5 1.9 )·10?13s andτ D (?)10 = (4.2±0.5)·10?13s based on 59 and 90 fully reconstructed decays respectively, giving a ratioτ D±/τ D (?)10 of 2.6 ±0.5. 相似文献