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101.
Polarized reflection spectra of a K-TCNQ single crystal have been measured at 27,295 and 413 K. The absorption spectra were derived from the observed reflection spectra by Kramers-Kronig transformation. At 27 K, the near-infrared absorption band which is associated with the charged transfer between TCNQ? ions, splits into a strong sharp peak at 8 × 103 cm?1 and a weak broad band at 11 × 103 cm?1. These bands were interpreted in terms of the strongly correlated extended Hubbard model including the nearest-neighbor Coulomb interaction. 相似文献
102.
A general expression of the perfect matching number for thel x m x n cubic lattice was conjectured and examined for infinitely large systems. The asymptotic value of the square of the perfect matching number was calculated by numerical integration. The present treatment will give a key to obtain the true analytic solution of the perfect matching numbers for the 3-dimensional lattices. 相似文献
103.
Sunatsuki Y Ohta H Kojima M Ikuta Y Goto Y Matsumoto N Iijima S Akashi H Kaizaki S Dahan F Tuchagues JP 《Inorganic chemistry》2004,43(14):4154-4171
The [Fe(II)(H(3)L)](BF(4))(2).3H(2)O (1) complex was synthesized, where H(3)L (tris[[2-[(imidazole-4-yl)methylidene]amino]ethyl]amine) is a tripodal ligand obtained by condensation of tris(2-aminoethyl)amine and 4-formylimidazole (fim) in a 1:3 molar ratio. Starting from 1, a series of complexes, [Fe(II)(H(1.5)L)](BF(4))(0.5) (2) (=[Fe(II)(H(3)L)][Fe(II)(L)]BF(4)), [Fe(H(1.5)L)]BF(4) (3) (=[Fe(II)(H(3)L)][Fe(III)(L)](BF(4))(2)), [Fe(III)(H(3)L)](BF(4))(3).fim.H(2)O (4), and [Fe(III)(L)].2.5H(2)O (5), has been synthesized and characterized. The single-crystal X-ray structure of each complex has been determined. The Fe(II) compound, 2, and a mixed valence Fe(II)-Fe(III) compound, 3, involve formally hemi-deprotonated ligands, H(1.5)L. The structure of 3 consists of a homochiral two-dimensional assembled sheet, arising from the intermolecular hydrogen bonds between [Fe(II)(H(3)L)](2+) and [Fe(III)(L)](0) (3). All but 5 exhibit spin crossover between low-spin (LS) and high-spin (HS) states. This is a rare case where both Fe(II) and Fe(III) complexes containing the same ligand exhibit spin-crossover behavior. Magnetic susceptibility and M?ssbauer studies showed that 3 has three accessible electronic states: LS Fe(II)-LS Fe(III), HS Fe(II)-LS Fe(III), and HS Fe(II)-HS Fe(III). Compounds 1-3 show the light-induced excited spin-state trapping effect at the Fe(II) sites upon irradiation with green light. The solution magnetic properties, electronic spectra, and electrochemical properties of 1, 4, and 5 were also studied. 相似文献
104.
Mathematical meaning of the Clar's “aromatic sextet” is clarified by analysing the topological dependency of the sextet polynomial. Generalised recursive method for obtaining the sextet polynomial of a polyhex graph is presented. It is shown that the concept of the “super sextet” is necessarily introduced, if one-to-one correspondence between the Kekulé and sextet patterns is assumed. Topological dependency of the maximum number of resonant sextets is clarified and discussed in relation to the aromaticity and stability of polycyclic benzenoid hydrocarbons. 相似文献
105.
Tomoko Kanazawa Haruo Hosoya Suehiro Iwata 《International journal of quantum chemistry》1979,15(2):243-257
The π-electronic structures of the ground state of linear and highly branched polyenes with up to 80 π-electrons are calculated with particular reference to the alternation of the bond orders. The MO methods adopted are HMO, PPP , variable-β, γ, and its improved version. The effect of the electron correlation through singly and doubly excited configurations is estimated with a second-order perturbation calculation. The calculated bond orders systematically vary with the degree of approximation used. Most of the bond order values can be grouped into either a single or double bond region. In certain series of highly branched polyenes the bond orders of double and single bonds at the root of branching, respectively, get smaller and larger as the size of the molecule increases and sometimes their difference gets diminishingly small. The origin of these abnormal bond orders is discussed in terms of the π-electron flow networks. 相似文献
106.
The synthesis of triazoles via the three-component coupling reaction of unactivated terminal alkynes, allyl carbonate, and trimethylsiyl azide under the Pd(0)-Cu(I) bimetallic catalyst is developed. The reaction most probably proceeds through the formation of a pi-allylpalladium azide complex and a copper-acetylide followed by a successive [3 + 2] cycloaddition. The deallylation of the resulting allyltriazoles proceeds very easily by the Ru-catalyzed isomerization followed by the ozonolysis of the resulting propenyltriazoles to give the triazoles in high yields. 相似文献
107.
Yao Xin-Sheng Yutaka Ebizuka Hiroshi Noguchi Fumiyuki Kiuchi Haruo seto Ushio Sankawa 《Tetrahedron letters》1984,25(48):5541-5542
A new monoterpenylbenzoquinone named arnebifuranone (5) was isolated from arnebiaeuchroma (Royle) Johnst. and its structure was elucidated to be a 2,3-dimethoxy-1,4-benzoquinone having a monoterpene side chain containing a furan ring. The monoterpene moiety is bonded to the benzoquinone ring with its head carbon. 相似文献
108.
Summary Applying the Coulson and Longuet-Higgins integral method to polycyclic aromatics, the analytical solutions of bond orders, -electronic energy and benzene character for the infinitely large cyclic polyacene and polyphenanthrene with various modes of bond alternation are obtained in the HMO scheme. Most of the results are explicitly and newly expressed in terms of three kinds of the elliptic integrals. Judging from the magnitudes of bond orders and benzene character the most probable modes of the bond alternation for these two networks are discussed with their Kekulé structures. It was shown that if bond alternation is properly taken into consideration, HMO calculation can fairly well reproduce the results obtained by more sophisticated methods. 相似文献
109.
Iwao Amada Minoru Yamaji Masami Sase Haruo Shizuka Takuji Shimokage Shozo Tero-Kubota 《Research on Chemical Intermediates》1998,24(1):81-104
Investigations using CIDEP techniques showed that an H-atom abstraction from phenol and the electron transfer from 1,2,4,5-tetramethoxybenzene
to photoexcited 2,3-dibromo-1,4-naphthoquinone (DBNQ) and 2,3-dichloro-1,4-naphthoquinone (DCNQ) in the polar media originated
from their triplet states. Nanosecond laser photolysis at 355 nm was carried out to determine the absorption spectra and coefficients
of the corresponding triplet states, semiquinone, and anion radicals for a quantitative investigation of the mechanisms involved
in the H-atom abstraction and the electron transfer. The steric hindrance of the substituted groups was indifferent to H-atom
abstraction. The electronic structures of triplet DBNQ and DCNQ at 295 K were both revealed to be the mixed states of 3(n,π*) with a 3(π,π*) character. 相似文献
110.
This paper presents an axiomatization of the Shapley value. The balanced cycle contributions property is the key axiom in
this paper. It requires that, for any order of all the players, the sum of the claims from each player against his predecessor
is balanced with the sum of the claims from each player against his successor. This property is satisfied not only by the
Shapley value but also by some other values for TU games. Hence, it is a less restrictive requirement than the balanced contributions
property introduced by Myerson (International Journal of Game Theory 9, 169–182, 1980). 相似文献