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71.
D. O. Filatov D. A. Antonov S. Yu. Zubkov A. V. Nezhdanov A. I. Mashin 《Bulletin of the Russian Academy of Sciences: Physics》2011,75(1):12-16
The morphology, electronic structure, and optical properties of self-assembled silicon nanostructures grown on the surface
of Highly Oriented Pyrolytic Graphite (HOPG) by molecular beam epitaxy were studied by ultra high vacuum (UHV) scanning tunneling
microscopy (STM) and X-ray photoemission spectroscopy (XPS) in situ, and by Raman spectroscopy ex situ. At coverages of less
than 1 monolayer (ML), the formation of monolayered silicon nanoislands with an atomic structure similar to that of graphene
was observed. 相似文献
72.
Yury Yu. Rusakov Leonid B. Krivdin Valentina M. Nosova Alexander V. Kisin Valentin G. Lakhtin 《Magnetic resonance in chemistry : MRC》2012,50(10):665-671
The calculations of geminal and vicinal 29Si–1H spin–spin coupling constants across double bond in 15 alkenylmethylsilanes and alkenylchlorosilanes were carried out at the second‐order polarization propagator approach level in a good agreement with experiment. Two structural trends, namely, (i) the geometry of the coupling pathway and (ii) the effect of the electrowithdrawing substituent, have been interpreted in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Thus, the marked difference between cisoidal and transoidal 29Si–1H spin–spin coupling constants across double bond was accounted for the delocalization contributions including bonding and antibonding Si–C and C–H orbitals, whereas the chlorine effect was explained in terms of the steric contributions including bonding Si–Cl orbitals. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
73.
74.
Normal halogen dependence of 13C NMR chemical shifts of halogenomethanes revisited at the four‐component relativistic level
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Dmitry O. Samultsev Yury Yu. Rusakov Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2016,54(10):787-792
The ‘Normal Halogen Dependence’ of 13C NMR chemical shifts in the series of halogenomethanes is revisited at the four‐component relativistic level. Calculations of 13C NMR chemical shifts of 70 halogenomethanes have been carried out at the density functional theory (DFT) and MP2 levels with taking into account relativistic effects using the four‐component relativistic theory of Dirac‐Coulomb within the different computational methods (4RPA, 4OPW91) and hybrid computational schemes (MP2 + 4RPA, MP2 + 4OPW91). The most efficient computational protocols are derived for practical purposes. Relativistic shielding effect reaches as much as several hundreds of ppm for heavy halogenomethanes, and to account for this effect in comparison with experiment at the qualitative level, relativistic Dyall's basis sets of triple‐zeta quality or higher are to be used within the framework of the four‐component relativistic theory taking into account solvent effects. Relativistic geometrical optimization (as compared with the non‐relativistic level) is essential for the molecules containing at least two iodines at one carbon atom. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
75.
Yury Yu. Rusakov Leonid B. Krivdin Maxim V. Penzik Vladimir A. Potapov Svetlana V. Amosova 《Magnetic resonance in chemistry : MRC》2012,50(10):653-658
Stereochemical structure of nine Z‐2‐(vinylsulfanyl)ethenylselanyl organyl sulfides has been investigated by means of experimental measurements and second‐order polarization propagator approach calculations of their 1H–1H, 13C–1H, and 77Se–1H spin–spin coupling constants together with a theoretical conformational analysis performed at the MP2/6‐311G** level. All nine compounds were shown to adopt the preferable skewed s‐cis conformation of their terminal vinylsulfanyl group, whereas the favorable rotational conformations with respect to the internal rotations around the C–S and C–Se bonds of the internal ethenyl group are both skewed s‐trans. Stereochemical trends of 77Se–1H spin–spin coupling constants originating in the geometry of their coupling pathways and the selenium lone pair effect were rationalized in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
76.
Natalia V. Vorontsova Galina S. Bystrova Dmitrii Yu. Antonov Anna V. Vologzhanina Ivan A. Godovikov Michail M. Il’in 《Tetrahedron: Asymmetry》2010,21(6):731-738
New planar-chiral hydroxycarbonyl [2.2]paracyclophane derivatives, 4-acetyl-13-bromo-5-hydroxy[2.2]paracyclophane (Br-АНРС, 63%) and 4-benzoyl-13-bromo-5-hydroxy[2.2]paracyclophane (Br-BHPC, 53%), were synthesized and reacted with the enantiomers of α-phenylethylamine to form corresponding Schiff bases, 12-bromo-4-hydroxy-5[1-(1-phenyl-ethylimino)-ethyl]-[2.2]paracyclophane and 12-bromo-4-hydroxy-5[1-(1-phenyl-ethylimino)-(phenyl)methylen-[2.2]paracyclophane. The diastereomers of the imines were resolved and their absolute configurations and consequently the corresponding configurations of the enantiomers of Br-АНРС were determined by X-ray diffraction. Enantiomerically pure Schiff bases were applied as ligands to form catalysts for the enantioselective addition reaction of diethylzinc with benzaldehyde where 1-phenylpropanol was obtained with 77–91% ee. 相似文献
77.
A. Yu. Antonov N. V. Egorov L. C. Chao 《Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques》2009,3(5):826-832
The problem of determining the coefficient of electron transmission through the potential barrier at the metal-vacuum interface
is considered. The temperature dependence of the thermofield’s current density is studied using methods of mathematical modeling.
The problem is reduced to the solution of a system of algebraic equations. It is shown that regularization of the solution
of the problem is required. The results demonstrate that the coefficient of electron transmission can be determined in principle. 相似文献
78.
A theoretical study of geminal and vicinal 77Se‐1 H coupling constants in the benchmark dimethyl and diethyl selenides has been performed at the SOPPA level followed by the NJC analysis within the NBO approach to reveal their stereochemical behavior in respect with the three main structural factors, namely, (i) the dihedral angle dependences, (ii) the bond angle dependences and (iii) the lone pair effects. It has been demonstrated that both geminal and vicinal couplings provide a unique stereospecificity in respect with the orientational lone pair effect together with the geometry of a coupling pathway, which is of prime importance for the stereochemical studies of organoselenium compounds. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
79.
Yu. N. Antonov 《Journal of Communications Technology and Electronics》2006,51(12):1351-1355
The possibilities for laser trimming are studied, the disadvantages of this method are revealed, and the ways of developing this approach on the basis of computer-aided design and modeling are proposed. The hierarchy analysis method and the fuzzy-set theory are used to evaluate the normalization projects. 相似文献
80.
The subject of investigation is multiple-beam Bragg diffraction of light, i.e., the formation of a highly effective multiple-beam field representing a superposition of equidistant monochromatic acoustic waves with determinate phases and amplitudes using a nonaxial TeO2 deflector. It is shown theoretically and experimentally that the anisotropic character of interaction considerably changes the basic parameters of multiple-beam diffraction (compared with the isotropic case): the net diffraction efficiency grows to 100%, and the frequency band expands noticeably. A modulator splitting the initial laser radiation into five beams of equal intensity with a net efficiency approaching 100% is designed. 相似文献