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11.
The main feature of fluorite structure type is four families of crystallographic planes with dense trigon cation nets which
are mutually oriented as the faces of a regular octahedron. A complicated cation composition may cause lowering of general
symmetry to tetragonal (only one four-fold axis remains in the octahedral complex), rhombohedral (one three-fold axis), orthorhombic,
and monoclinic. The geometric parameters of the cation sublattice remain constant. They are close to the parameters of the
ideal face-centered cubic cation sublattice of fluorite (the measure of similarity is 1.00–0.81). This is true for all analyzed
fluoride structures and some U4+, Th4+, Zr, and Ln oxyfluorides. Thus, the concept is confirmed that the crystalline state is determined by systems of parallel
planes filled by dense heavy-atom nets.
Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences. Institute of Crystallography, Russian Academy
of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 35, No. 1, pp. 71–80, January–February, 1994.
Translated by T. Yudanova 相似文献
12.
Excited Na*(3p)-atoms are observed in grazing surface-collision experiments with Na+-beams. Such atoms can be formed beyond a certain threshold velocity via resonant electron transfer between atomic and metallic conduction band levels due to motion of the atom relative to the surface of the metal (“kinematic resonance”). This mechanism is studied here theoretically employing two different techniques: the nonperturbative “Coupled Angular Mode” (CAM) method and the approximate “Transfer Hamiltonian” (TH) method. The calculated Na*(3p)-populations agree well with recent experimental results. Moreover, the complete density matrix of the Na*(3p)-subspace has been computed with the TH-method for ion-energies between 10 and 300 keV. 相似文献
13.
Isobutane and methane chemical ionization (CI) mass spectra of C-17a-epimeric, 17a-substituted 3-methoxyestra-1,3,5(10),8-tetraen-17a-ols and at C-17-epimeric 17-substituted 3-methoxyestra-1,3,5(10)-trien-17-ols, as well as of some their derivatives, have been studied. In each epimeric pair, the peak intensity ratio [MH-H(2)O](+) / [MH](+) is greater for stereoisomers having an axial (or quasi-axial) hydroxyl group. The same regularity in the peak intensity ratio [MH-CH(3)COOH](+) / [MH](+) is valid for acetates in the D-homo series. The observed quantitative differences in CI mass spectra of epimers are explained by steric hindrance of the attack of the proton-donating cation caused by the angular 18-methyl group. No differences in the ease of elimination of the silanol molecule were observed in CI mass spectra of epimeric silyl ethers. 相似文献
14.
A. P. Borisov L. A. Petrova T. P. Karpova V. D. Makhaev 《Russian Chemical Bulletin》1994,43(12):2107-2109
Tris(4-imino-2-pentanonato)chromium was prepared by solid-state synthesis under conditions of mechanical activation of a mixture of chromium(III) chloride and sodium 4-imino-2-pentanonate and characterized by IR spectroscopy, X-ray diffraction, and electronic absorption spectroscopy.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2227–2229, December, 1994.The present work was carried out as a part of Project No. 1.164 Mechanochemical Synthesis of Complex Compounds of The State Scientific and Technical Program Ecologically Safe Processes in Chemistry and Chemical Technology with the financial support of the Ministry of Science of the RF. 相似文献
15.
Plasma-Enhanced Chemical Vapor Deposition of Silicon Carbonitride Films from Volatile Silyl Derivatives of 1,1-Dimethylhydrazine 总被引:1,自引:0,他引:1
T. P. Smirnova A. M. Badalyan V. O. Borisov L. V. Yakovkina V. V. Kaichev A. N. Shmakov A. V. Nartova V. I. Rakhlin A. N. Fomina 《High Energy Chemistry》2003,37(5):303-309
Silicon carbonitride films were synthesized from new volatile precursors by plasma-enhanced chemical vapor deposition. Based on a detailed study of the morphology of film surfaces, it was found that the layer material was an amorphous matrix with inclusions of nanosized crystals. Calculation of the structure of the crystalline phase from synchrotron X-ray diffraction patterns demonstrated that the entire set of the diffraction peaks detected is indexed by a tetragonal structure with the lattice parameters a = 9.6 Å and c = 6.4 Å. This is consistent with the fact that the carbon 1s and nitrogen 1s core level X-ray photoelectron spectra exhibited only sp
3 bonding, which was expected for superhard carbon nitride phases. 相似文献
16.
S. V. Borisov N. V. Podberezskaya N. V. Pervukhina S. A. Magarill 《Journal of Structural Chemistry》1998,39(4):543-548
The role of symmetry in crystal structure formation is revealed for the polymorphous modifications of Tm2S3 and related compounds Tm15S{ib22}, Tm5S7, and Tm8S11 using the procedure of selecting and analyzing closepacked planes with cationic, anionic, and combined motifs. The laws of
mutual agreement between the cation and anion matrices determining the size of the unit cells are examined, and relationships
between the specific cation volumes and symmetry are traced.
Translated fromZhumal Strukturnoi Khimii, Vol. 39, No. 4, pp. 669–675, July–August, 1998. 相似文献
17.
The heat of formation (H
f) of unsymmetrical ketone phenylhydrazones and their enehydrazine tautomers was calculated by the semi-empirical quantum-chemical AM1 method. It is concluded that from H
f values it is possible to judge the regioselectivity of indolization of unsymmetrical ketone phenylhydrazones.Translated fromIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 1, pp. 220–221, January, 1993. 相似文献
18.
The crystal-chemical structure of the minerals and inorganic compounds kuznetsovite [Hg3](AsO4)Cl and terlinguaite [Hg3][HgO2]Cl2, as well as [Hg3]3(AsO4)4 and [Hg3]2[HgO2](PO2 and their analogs, is considered from the viewpoint of the packing of large supramolecular atomic groups. The cationic layer of polyhedra around the large [Hg3]4+ cations, alternating with the anionic layer of [HgO2]2-, (AsO4)3-, (PO4)3-, Cl-, plays the major role in structure formation. Segregation of mercury cations of different valences possibly reflects the solid-state transformations occurring in nature and accompanied by mercury liberation. 相似文献
19.
P. A. Stabnikov N. V. Pervukhina I. A. Baidina L. A. Sheludyakova S. V. Borisov 《Journal of Structural Chemistry》2007,48(1):186-192
The crystal structure of iron tris-acetylacetonate is re-determined. Crystal data at 293 K are: a = 15.4524(5) Å, b = 13.5876(4) Å, c = 16.5729(7) Å, Z = 8; at 150 K: a = 15.2541(4) Å, b = 13.4451(3) Å, c = 16.4256(5) Å, Z = 8. The structure is molecular and comprises isolated molecules. The coordination polyhderon of iron is an almost regular octahedron, Fe-O bond lengths are 1.977–2.003 Å (293 K) and 1.982–2.006 Å (150 K). In the crystalline state, the molecules are arranged in layers, and iron atoms are located on a plane yielding an almost regular trigonal net with the Fe...Fe separations of 7.558–8.103 Å (293 K) and 7.472–8.017 Å (150 K). The adjacent layer is positioned exactly over the first one with a Fe...Fe distance of 8.303 Å (293 K) and 8.236 Å (150 K). 相似文献
20.
Yu. A. Borisov 《Journal of Structural Chemistry》2002,43(5):743-749
The ab initio MP2 method using the 6–31G* basis set with full geometry optimization was employed to calculate the protonated fluoroolefin molecules (F)i(H)jC=C(F)k(H)l (A) and (CF3)i(F)jC=C(CF3)k×(F)l (B), where i + j = k + l = 2. It is shown that a proton is attached to a carbon atom that is linked to fewer fluorine atoms as substituents. In series A, the proton affinity (PA:rpar; passes through a maximum as the number of fluorine atoms in the molecule increases. The highest PA is found for the 1,1difluoroethylene molecule (182.6 kcal/mole). In series B, the PA decreases monotonically, assuming an anomalously low value for the tetra(trifluoromethyl)ethylene molecule (114.7 kcal/mole). The obtained results are compared with Hartree–Fock calculations; the Hartree–Fock method is inadequate for predicting the structures of the carbocations examined. 相似文献