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891.
The crystal structure of a novel non-peptidic HIV-1 protease inhibitor derived by simple solid-state dimerization of 4-aryl-1,4-dihydropyridines, reveals a strained central cage and the conformation of its phenyl, benzyl, and hydroxymethylene substituents. The polycyclic cage includes two nearly flat cyclobutane rings and four fused piperidine rings in boat conformations. The cage geometry reveals two unexpected features, namely marked distortions of the valence angles in every second piperidine and a shortening of one of the cyclobutane bonds. The molecule displays exact centrosymmetry, but the central cage and the hydroxymethylene substituents also approximate the C2-symmetry of the target enzyme. The two independent hydroxyl groups are involved in intermolecular hydrogen bonding, one as a donor, the other as an acceptor. The disposition of the hydroxyl groups in the molecular framework is compatible with the dual role of the inhibitor in the active-site cavity of HIV-1 protease, whereby one OH group is hydrogen-bonded to the catalytic aspartates, whereas another one provides an interface to the locked flaps of the enzyme. 相似文献
892.
R.K.B GoverN.D. Withers S. AllenR.L. Withers J.S.O. Evans 《Journal of solid state chemistry》2002,166(1):42-48
SnP2O7 is a member of the ZrP2O7 family of materials, several of which show unusual thermal expansion behavior over certain temperature ranges and which show a number of displacive phase transitions on cooling from high temperature. Here we describe the structural properties of SnP2O7 from 100 to 1243 K as determined by X-ray and neutron powder diffraction. These studies reveal that SnP2O7 shows two phase transitions in this temperature range. At room temperature the material has a pseudo-cubic 3×3×3× superstructure. Electron diffraction studies show that the symmetry of this structure is P213 or lower. On warming to ∼560 K it undergoes a phase transition to a structure in which the subcell reflections show a triclinic distortion; above 830 K the subcell reflections show a rhombohedral distortion. Significant hysteresis in cell parameters is observed between heating and cooling. The structure of SnP2O7 is discussed with references to other members of the AM2O7 family of materials. 相似文献
893.
Jan F. Biernat Andrzej Cygan Elzbieta Luboch Yurij A. Simonov Alexandr A. Dvorkin 《Journal of inclusion phenomena and macrocyclic chemistry》1993,16(3):209-218
The presented azoxy compound is an example of a new crown ether analogue. It has been synthesized by the reduction of an open chain dinitro compound with stannite under strongly alkaline conditions. A method for the separation of the azo and azoxy compounds formed simultaneously has been proposed. The structures of two crystallographically independent molecules of compound2 have been determined. In spite of the small size of the macroring in compound2, the phenyl residues around the azoxy group have atrans orientation.
Supplementary Data relating to this article have been deposited with the British Library as Supplementary Publication No. 82157 (11 pages). 相似文献
894.
Two new mixed metal cluster complexes PtRu3(CO)10(PPh3)(3-S)2,3 14% yield and PtRu3(CO)9(PPh3)2(3-S)2,4 23% yield were obtained from the reaction of Ru3(CO)9(3-S)2,1 with Pt(PPh3)2(C2H4) at 0°C. The cluster of4 consists of a spiked triangle of four metal atoms with two triply bridging sulfido ligands. The reaction of Ru4(CO)11(4-S)2,2 with Pt(PPh3)2(C2H4) yielded the expanded mixed-metal cluster complex PtRu4(CO)12(PPh3)(4-S)2,5 in 12% yield. The structure of the cluster5 can be described as a pentagonal bipyramid of five metal atoms and two sulfido ligands with one metal-metal bond missing. Compounds4 and5 were characterized by a single-crystal X-ray diffraction analyses. 相似文献
895.
There are particular benefits in spectrum simulation for the interpretation of characteristic X-ray peaks below about 2 keV
in energy, where peak overlaps, a sloping background and changing detector efficiency make it difficult to measure true peak
intensities. Despite these difficulties, we have shown that a useful accuracy of simulation is possible without major revision
of the existing theory, allowing the electron microprobe user to compare on-line a measured spectrum with one synthesised
from an assumed sample composition.
As part of a wider study, we have used a database of X-ray spectra from 150 samples of known composition to confirm the accuracy
of simulation over the energy range from 0.28–1.9 keV, finding an RMS error of better than 8%. The database included 181 Kα,
Lα and Mα peaks from elements of atomic number 6–77, excited by beam voltages from 5–30 kV. Central to the method is the use
of the ratio of (Peak Intensity)/(Total Background Intensity), which allows spectra to be compared from instruments of differing
collection efficiency, thereby easing the collection of data over a wide range of conditions.
Examples are given to illustrate the use of the simulator in helping to choose the best conditions for analysis, and as an
aid in interpreting the spectra so obtained. Both modes of operation are iterative in nature and require a fast and accurate
simulator that is easy to use. Further development will be guided by experience in its use. 相似文献
896.
α-, β-, and γ-cyclodextrins (CDs) marketed by five different companies were characterized from the thermal and structural
point of view. Three αCD samples showed two-step DSC dehydration profiles and their XRD patterns were characteristic for αCD⋅6H2O form I, whereas one brand with an apparent three-step DSC dehydration behaviour was a mixture of αCD⋅6H2O form I and anhydrous αCD. The differences in the DSC profiles after dehydration and EGA onset decomposition temperatures
recorded for the five βCD brands were attributed to different manufacturing and purification processes. The five γCDs brands
showed a common thermal behaviour and very similar XRD patterns. The patterns did not match the idealized pattern of γCD⋅14.1H2O, indicating the occurrence of two different hydrated crystal structures.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
897.
Dale Newbury David Wollman Sae Woo Nam Gene Hilton Kent Irwin John Small John Martinis 《Mikrochimica acta》2002,138(3-4):265-274
Analytical X-ray spectrometry for electron beam instruments has advanced significantly with the development of the microcalorimeter
energy dispersive X-ray spectrometer (μcal EDS). The μcal EDS operates by measuring the temperature rise when a single photon
is absorbed in a metal target. A cryoelectronic circuit with electrothermal feedback and a superconducting transition edge
sensor serves as the thermometer. Spectral resolution approaching 4.5 eV for high energy photons (6000 eV) and 2 eV for low
energy photons below 2000 eV has been demonstrated in energy dispersive operation across a photon energy range from 250 eV
to 8 keV. Spectra of a variety of materials demonstrate the power of the μcal EDS to solve practical problems while operating
on a scanning electron microscope platform. 相似文献
898.
Arai M. Sakuma T. Atake T. Kawaji H. 《Journal of Thermal Analysis and Calorimetry》2002,69(3):905-908
The phase transition and the crystal structures of CuITe were investigated by differential thermal analysis and X-ray powder
diffraction measurements in the temperature range between 300 and 683 K. The new phase transition in CuITe was observed at
592 K. The enthalpy of transition is ΔH=0.125 kJ mol-1. The new phase above 592 K belongs to tetragonal system with the space group I41
/amd.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
899.
E. V. Borisov A. I. Verenich A. A. Govorova A. S. Lyakhov T. S. Khlebnikova 《Russian Chemical Bulletin》2000,49(6):1068-1070
The structure of benzoyldimedone was established by X-ray diffraction analysis. The only tautomer was found. In this tautomer,
the enol proton is covalently bound to the oxygen atom that is remote from the phenyl group. The role of steric and electronic
factors in stabilization of the enol structure is analyzed. The geometric characteristics of the ring formed through an intramolecular
hydrogen bond are discussed.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1074–1076, June, 2000. 相似文献
900.
V. V. Gritsenko O. A. D'yachenko D. V. Konarev R. N. Lyubovskaya 《Russian Chemical Bulletin》2000,49(1):102-105
A new C70-based molecular complex 4BNDY·3C70·4C6H6 (1) (BNDY is binaphtho[1,8-d.e]-1,3-dithiin-2-ylidene) was prepared, and its full X-ray diffraction study at room temperature was performed. The C70 molecules in crystal 1 are ordered in different ways, and their ordering depends on van der Waals interactions between them
and nonplanar BNDY molecules in the boat conformation. The neighboring BNDY molecules in the structure are bound to each other
by π-π interactions.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 99–102, January, 2000. 相似文献