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991.
V. Malathy Devi D. Chris Benner M.A.H. Smith A.W. Mantz K. Sung L.R. Brown A. Predoi-Cross 《Journal of Quantitative Spectroscopy & Radiative Transfer》2012,113(11):1013-1033
Temperature dependences of pressure-broadened half-width and pressure-induced shift coefficients along with accurate positions and intensities have been determined for transitions in the 2←0 band of 12C16O from analyzing high-resolution and high signal-to-noise spectra recorded with two different Fourier transform spectrometers. A total of 28 spectra, 16 self-broadened and 12 air-broadened, recorded using high-purity (≥99.5% 12C-enriched) CO samples and CO diluted with dry air (research grade) at different temperatures and pressures, were analyzed simultaneously to maximize the accuracy of the retrieved parameters. The sample temperatures ranged from 150 to 298 K and the total pressures varied between 5 and 700 Torr. A multispectrum nonlinear least squares spectrum fitting technique was used to adjust the rovibrational constants (G, B, D, etc.) and intensity parameters (including Herman–Wallis coefficients), rather than determining individual line positions and intensities. Self- and air-broadened Lorentz half-width coefficients, their temperature dependence exponents, self- and air-pressure-induced shift coefficients, their temperature dependences, self- and air- line mixing coefficients, their temperature dependences and speed dependence have been retrieved from the analysis. Speed-dependent line shapes with line mixing employing off-diagonal relaxation matrix element formalism were needed to minimize the fit residuals. This study presents a precise and complete set of spectral line parameters that consistently reproduce the spectrum of carbon monoxide over terrestrial atmospheric conditions. 相似文献
992.
The 2,2'-biphenyl-bridged bis(2-aminophenol) ligand 4,4'-di-tert-butyl-N,N'-bis(3,5-di-tert-butyl-2-hydroxyphenyl)-2,2'-diaminobiphenyl ((t)BuClipH(4)) reacts with MoO(2)(acac)(2) to form ((t)BuClipH(2))MoO(2), where the diarylamines remain protonated and bind trans to the terminal oxo groups. This complex readily loses water on treatment with pyridine or 3,5-lutidine to form mono-oxo complexes ((t)BuClip)MoO(L), which exhibit predominantly a cis-β geometry with an aryloxide trans to the oxo group. Exchange of the pyridine ligands is rapid and takes place by a dissociative mechanism, which occurs with retention of stereochemistry at molybdenum. Oxo-free alkoxide complexes ((t)BuClip)Mo(OR)(2) are formed from ((t)BuClipH(2))MoO(2) and ROH. Treatment of NMo(O(t)Bu)(3) with (t)BuClipH(4) results in complete deprotonation of the bis(aminophenol) and formation of a dimolybdenum complex ((t)BuClip)Mo(μ-N)(μ-NH(2))Mo((t)BuClip) containing both a bridging nitride (Mo-N = 1.848 ?, Mo-N-Mo = 109.49°) and a bridging amide group. The strong π bonding of this bis(amidophenoxide) ligand allows the molybdenum center to interconvert readily among species forming three, two, one, or zero π bonds from multiply bonded ligands. 相似文献
993.
The methanolysis of the Cu(II) complex of N-acetyl-N,N-bis(2-picolyl)amine (2) was investigated by a kinetic study as a function of pH in methanol at 25 °C and computationally by DFT calculations. The active species is the basic form of the complex (3(-)), or (1:Cu(II))((-)OCH(3))(HOCH(3))), and the rate constant for its solvolysis is k(max) = 1.5 × 10(-4) s(-1). The mechanism involves Cu(II) binding to the amide N lone pair, decoupling it from >N-C═O resonance, concomitant with Cu(II):((-)OCH(3)) delivery to the adjacent >N-C═O unit, followed by Cu(II)-assisted departure of the N,N-bis(2-picolyl)amide from a tetrahedral intermediate. 相似文献
994.
Improvements in drug design have historically been centered around structure-based optimization of molecule specificity for a targeted protein, in an effort to reduce unintentional binding to other proteins and off-target effects. Although the "one-to-one" drug design strategy has been successful in impairing function of targets associated with a number of diseases, recent reports of drug promiscuity, which are a potential source of adverse reactions in patients, make a case to refine the drug design strategy such that it includes an awareness of multiple interactions from both ligand and protein perspectives. Polypharmacology and chemical biology studies are amassing interaction data at rapid rates, and the integration of such data into an interpretable model requires zooming our perspective out from the single ligand-target level to the larger network-wide level. We review some of the recent developments in systems-level research for drug design and discovery, and discuss the directions that some drug design efforts are heading toward. 相似文献
995.
The general atomic and molecular electronic structure system (GAMESS) is a quantum chemistry package used in the first-principles modeling of complex molecular systems using density functional theory (DFT) as well as a number of other post-Hartree-Fock methods. Both DFT and time-dependent DFT (TDDFT) are of particular interest to the materials modeling community. Millions of CPU hours per year are expended by GAMESS calculations on high-performance computing systems; any substantial reduction in the time-to-solution for these calculations represents a significant saving in CPU hours. As part of this work, three areas for improvement were identified: (1) the exchange-correlation (XC) integration grid, (2) profiling and optimization of the DFT code, and (3) TDDFT parallelization. We summarize the work performed in these task areas and present the resulting performance improvement. These software enhancements are available in 12JAN2009R3 or later versions of GAMESS. 相似文献
996.
Udovydchenkov IA Brown MG Duda TF Mercer JA Andrew RK Worcester PF Dzieciuch MA Howe BM Colosi JA 《The Journal of the Acoustical Society of America》2012,131(6):4409-4427
The results of mode-processing measurements of broadband acoustic wavefields made in the fall of 2004 as part of the Long-Range Ocean Acoustic Propagation Experiment (LOAPEX) in the eastern North Pacific Ocean are reported here. Transient wavefields in the 50-90 Hz band that were recorded on a 1400-m long 40 element vertical array centered near the sound channel axis are analyzed. This array was designed to resolve low-order modes. The wavefields were excited by a ship-suspended source at seven ranges, between approximately 50 and 3200 km, from the receiving array. The range evolution of broadband modal arrival patterns corresponding to fixed mode numbers ("modal group arrivals") is analyzed with an emphasis on the second (variance) and third (skewness) moments. A theory of modal group time spreads is described, emphasizing complexities associated with energy scattering among low-order modes. The temporal structure of measured modal group arrivals is compared to theoretical predictions and numerical simulations. Theory, simulations, and observations generally agree. In cases where disagreement is observed, the reasons for the disagreement are discussed in terms of the underlying physical processes and data limitations. 相似文献
997.
M. Hyslop A. Wurl S.A. Brown B.D. Hall R. Monot 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2001,16(1):233-236
A beam of Pb clusters is produced with the inert gas aggregation method and probed by electron diffraction. Analysis of the
diffraction patterns indicates that average cluster size can vary between 3 and 7 nm, according to nucleation conditions.
The diffraction patterns from beams with larger average cluster size are very similar to patterns calculated from model decahedron
clusters, while those for smaller cluster size do not appear to have simple geometrical face-centred cubic, decahedral, or
icosahedral structure.
Received 30 November 2000 相似文献
998.
Although it is generally agreed that the singer's formant (FS) is a prerequisite for successful stage performance, the results of this research do not support its presence in the soprano voices of trained female singers. Results are based on a recent investigation testing 10 advanced/professional sopranos in two groups singing sustained vowels at three frequencies: high (932 Hz), mid (622 Hz), and low (261 Hz). Spectrographic analysis shows that the nature of harmonic energy varies in relation to pitch. A resonance band somewhat resembling the tenor FS was usually evident in vowels sung at low and mid pitch. However, unlike the FS of typically less than 1 kHz bandwidth associated with tenors, sopranos singing similar pitches produced corresponding bandwidths which were significantly broader, usually at least 2-kHz wide. Vowels sung by sopranos at high-pitch levels exhibited strong fundamental frequency production with strong reinforcement of adjacent harmonics extending to 5 kHz and beyond. This type of production in essence nullifies the necessity for a typical FS. Absence of the FS in strong soprano voices might also imply the adaptation of a sufficiently different overall vocal tract configuration, so that techniques geared to developing maximal projection should not be the same as those developed to maximize the FS in other voices. 相似文献
999.
Cigang Xu Emmanuel Flahaut Sam R. Bailey Gareth Brown Jeremy Sloan Karl S. Coleman V. Clifford Williams Malcolm L. H. Green * . Inorganic Chemistry Laboratory University of Oxford Oxford OX QR UK 《高等学校化学研究》2002,18(2):130-132
IntroductionSingle walledcarbonnanotubes(SWNTs)havebeensynthesisedbyusingvariousmethods[1— 3] andthechemicalvapourdeposition (CVD )methodhasbeenconsideredasa promisingmethodto produceSWNTsonanindustrialscale[3— 5] .However ,alltheSWNT productssynthesisedtodateco… 相似文献
1000.
Andreas Markwitz Geoffrey Vaughan White William Joseph Trompetter Ian William Murray Brown 《Mikrochimica acta》2001,137(1-2):49-56
Thin SiO2 layers were produced by thermal oxidation of Si wafer material. To study the effect of nitridation on the oxide layers, the
specimens were nitrided in a furnace at high temperature. Non-destructive ion beam analysis was performed to determine changes
in the elemental concentrations and depth profiles of the major components. In particular, N and O concentrations were measured
using the non-resonant nuclear reactions 14N(d, α)12C and 16O(d, p)17O, respectively. To obtain depth profiles of the as-prepared and nitrided specimens, the samples were measured with RBS and
heavy ion elastic recoil detection analysis. The ion beam analyses revealed an increase in thickness of the SiO2 layers with temperature. The specimens nitrided at 1200 °C were almost free of N. Surface topology investigations with scanning
electron microscopy revealed concentric annular artificial patterns at the surfaces. In the centre of the pattern, only silicon
was measured. Additionally, a band consisting of Si, O, and N surrounding the pattern was discovered. The findings are in
agreement with specimens prepared at higher temperatures.
Received June 19, 2000. Revision December 9, 2000. 相似文献