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We present a combined Molecular Dynamics/Quantum Chemical study of the solvent-mediated electronic coupling between an electron donor and acceptor in a C-clamp molecule. We characterize the coupling fluctuations due to the solvent motion for different solvents (acetonitrile, benzene, 1,3-diisopropyl-benzene) for the charge separation and the charge recombination processes. The time scale for solvent-induced coupling fluctuation is approximately 0.1 ps. The effect of these fluctuations on the observed rate is discussed using a recently developed theoretical model. We show that, while the microscopic charge transfer process is very complicated and its computational modeling very subtle, the macroscopic phenomenology can be captured by the standard models. Analyzing the contribution to the coupling given by different solvent orbitals, we find that many solvent orbitals mediate the electron transfer and that paths through different solvent orbitals can interfere constructively or destructively. A relatively small subset of substrate-solvent configurations dominate contributions to solvent-mediated coupling. This subset of configurations is related to the electronic structure of the C-clamp molecule. 相似文献
6.
A. P. Popov N. S. Shelekhov O. V. Bandyuk O. B. Ratner T. M. Vember A. O. Rebezov G. I. Lashkov 《Theoretical and Experimental Chemistry》1986,22(2):219-224
Sensitized photooxidation of a series of compounds with an anthracene structure in a block poly(methyl methacrylate) (PMMA) containing a tetrapyrrole pigment (TPP) or anthraquinone dyes as spectral sensitizers, was studied. The values of changes in the molar refraction at equal to 441 and 633 nm were determined experimentally. They satisfactorily agreed with the theoretical values calculated from dispersional relationships. The initial quantum yields of the photooxidation (0ox) of the anthracene compounds were measured both in solution and in PMMA blocks. The lack of correlation between the 0ox values in the solid polymers and in the liquid solution indicates the dominating role of the polymeric matrix in determining the effectiveness of photooxidation process taking place. In the selection of the optimal polymerization conditions for the synthesis of the polymeric blocks, the values of 0ox of certain anthracene compounds can be up to 1. In the series of the anthraquinone dyes used, 1,4-dihydroxy and 2-aminoanthraquinones, whose 0ox reaches the values of 0.2–0.25 have the highest sensitizing ability.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 2, pp. 235–240, March–April, 1986. 相似文献
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We have obtained 2,7-dimethoxy-2,7-dimethyl-3,5-octadiene by the action of thallium(III) nitrate on trans-allo-ocimene.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 5, pp. 1087–1089, May, 1990. 相似文献
8.
Sternfeld T Thilgen C Hoffman RE Del Rosario Colorado Heras M Diederich F Wudl F Scott LT Mack J Rabinovitz M 《Journal of the American Chemical Society》2002,124(20):5734-5738
Reduction of the two "closed" [6,6] methanofullerenes, [6,6]C(61)H(2) (1) and [6,6]C(71)H(2) (5), to the corresponding hexaanions with lithium metal causes the bridgehead-bridgehead bonds to open, at least partially, and this change gives rise to diamagnetic ring currents in the resulting homoconjugated six-membered rings (6-MRs). These new ring currents shield the overlying hydrogen atoms on the methylene bridge and induce upfield shifts of 1.60 and 0.11 ppm in their (1)H NMR resonances, respectively. Analogous reduction of the already "open" [5,6]methanofullerenes, [5,6]C(61)H(2) (2) and [5,6]C(71)H(2) (3 and 4), only slightly enhances the shielding of the hydrogen atoms over the homoconjugated 6-MRs (upfield shifts of 0.13, 0.68, and 0.14 ppm, respectively) but leads to exceptionally strong diamagnetic ring currents in the homoconjugated five- membered rings (5-MRs), as evidenced by dramatic shielding of the hydrogen atoms situated over them (upfield shift of 5.01, 6.78, and 1.63 ppm, respectively). The strongest shielding is seen for the hydrogen atom sitting over the 5-MR at the pole of C(71)H(2)(6)(-) (delta = -0.255 ppm) indicating that the excess charge density is concentrated at the poles. 相似文献
9.
Blinov BB Chu CM Courant ED Crandell DA Kaufman WA Krisch A Nurushev TS Phelps RA Raczkowski DB Ratner LG Wong VK Caussyn DD Derbenev YS Ellison TJ Lee SY Rinckel T Schwandt P Sperisen F Stephenson EJ von Przewoski B Baiod R Minty MG Ohmori C Wienands U 《Physical review letters》1994,73(12):1621-1623
10.
Omar Deeb Prof. Monika Leibscher Dr. Jörn Manz Prof. Wulf von Muellern Tamar Seideman Prof. 《Chemphyschem》2007,8(2):322-328
We propose an approach for separating nuclear spin isomers with coherent light and illustrate it by numerical calculations using fulvene as a model system. The scheme employs the equivalence of torsion and interchange of equivalent H-atoms in a class of molecules of which fulvene is a simple example. The exchange symmetry couples with the rotational symmetry to produce a spatial distinction between the two photo-excited nuclear spin isomers, and wavepacket interferometry is applied to separate the species. 相似文献