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41.
Andrew P. Mendham Trevor J. Dines M. J. Snowden Robert Withnall Babur Z. Chowdhry 《Journal of Raman spectroscopy : JRS》2009,40(11):1508-1520
B3‐LYP/cc‐pVDZ calculations of the gas‐phase structure and vibrational spectra of the isolated molecule cyclo(L ‐Ser‐L ‐Ser), a cyclic di‐amino acid peptide (CDAP), were carried out by assuming C2 symmetry. It is predicted that the minimum‐energy structure is a boat conformation for the diketopiperazine (DKP) ring with both L ‐seryl side chains being folded slightly above the ring. An additional structure of higher energy (15.16 kJ mol−1) has been calculated for a DKP ring with a planar geometry, although in this case two fundamental vibrations have been calculated with imaginary wavenumbers. The reported X‐ray crystallographic structure of cyclo(L ‐Ser‐L ‐Ser), shows that the DKP ring displays a near‐planar conformation, with both the two L ‐seryl side chains being folded above the ring. It is hypothesized that the crystal packing forces constrain the DKP ring in a planar conformation and it is probable that the lower energy boat conformation may prevail in the aqueous environment. Raman scattering and Fourier‐transform infrared (FT‐IR) spectra of solid state and aqueous solution samples of cyclo(L ‐Ser‐L ‐Ser) are reported and discussed. Vibrational band assignments have been made on the basis of comparisons with the calculated vibrational spectra and band wavenumber shifts upon deuteration of labile protons. The experimental Raman and IR results for solid‐state samples show characteristic amide I vibrations which are split (Raman: 1661 and 1687 cm−1, IR: 1666 and 1680 cm−1), possibly due to interactions between molecules in a crystallographic unit cell. The cis amide I band is differentiated by its deuterium shift of ∼30 cm−1, which is larger than that previously reported for trans amide I deuterium shifts. A cis amide II mode has been assigned to a Raman band located at 1520 cm−1. The occurrence of this cis amide II mode at a wavenumber above 1500 cm−1 concurs with results of previously examined CDAP molecules with low molecular weight substituents on the Cα atoms, and is also indicative of a relatively unstrained DKP ring. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
42.
The ellipticity of operators on a manifold with edge is defined as the bijectivity of the components of a principal symbolic
hierarchy , where the second component takes values in operators on the infinite model cone of the local wedges. In the general understanding
of edge problems there are two basic aspects: Quantisation of edge-degenerate operators in weighted Sobolev spaces, and verifying
the ellipticity of the principal edge symbol which includes the (in general not explicitly known) number of additional conditions of trace and potential type on the edge.
We focus here on these questions and give explicit answers for a wide class of elliptic operators that are connected with
the ellipticity of edge boundary value problems and reductions to the boundary. In particular, we study the edge quantisation
and ellipticity for Dirichlet–Neumann operators with respect to interfaces of some codimension on a boundary. We show analogues
of the Agranovich–Dynin formula for edge boundary value problems.
Nicoleta Dines and Bert-Wolfgang Schulze were supported by Chinese-German Cooperation Program “Partial Differential Equations”,
NNSF of China and DFG of Germany. Xiaochun Liu was supported by NNSF of China through Grant No. 10501034, and Chinese-German
Cooperation Program “Partial Differential Equations”, NNSF of China and DFG of Germany. 相似文献
43.
By its simplicity and rapidity, solid-phase microextraction (SPME) appears as an interesting alternative for sample introduction in fast gas chromatography (fast GC). This combination depends on numerous parameters affecting the desorption step (i.e., the release of compounds from the SPME fiber coating to the GC column). In this study, different liner diameters, injection temperatures, and gas flow rates are evaluated to accelerate the thermal desorption process in the injection port. This process is followed with real-time direct coupling a split/splitless injector to a mass spectrometer by means of a short capillary. It is shown that an effective, quantitative, and rapid transfer of cocaine (COC) and cocaethylene (CE) is performed with a 0.75-mm i.d. liner, at 280 degrees C and 4 mL/min gas flow rate. The 7-microm polydimethylsiloxane (PDMS) coating is selected for combination with fast GC because the 100-microm PDMS fiber presents some limitations caused by fiber bleeding. Finally, the developed SPME-fast GC method is applied to perform in less than 5 min, the quantitation of COC extracted from coca leaves by focused microwave-assisted extraction. An amount of 7.6 +/- 0.5 mg of COC per gram of dry mass is found, which is in good agreement with previously published results. 相似文献
44.
W. Christen U. Even 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2001,16(1):87-90
This contribution addresses the inelastic interaction of positively charged molecular cluster ions with a solid surface at
kinetic energies up to 30 eV/molecule. We report experimental results on the scattering of mass-selected, protonated methanol
cluster cations (CH3OH)nH+, n = 4-32, off a diamond-coated silicon surface. In particular we provide fragment size distributions of methanol cluster ions
following their impact on the target, as well as surface-induced neutralization probabilities of methanol cluster ions as
a function of the size and the kinetic energy of the parent clusters.
Received 30 November 2000 相似文献
45.
46.
Wilfred F. van Gunsteren Dirk Bakowies Riccardo Baron Indira Chandrasekhar Markus Christen Xavier Daura Peter Gee Daan P. Geerke Alice Glttli Philippe H. Hünenberger Mika A. Kastenholz Chris Oostenbrink Merijn Schenk Daniel Trzesniak Nico F. A. van der Vegt Haibo B. Yu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2006,118(25):4168-4198
47.
A.O. Macchiavelli M.A. Deleplanque R.M. Diamond F.S. Stephens E.L. Dines J.E. Draper 《Nuclear Physics A》1985,432(2):436-450
We have studied neutron transfer reactions induced by 132Xe on three rare-earth targets at . By using particle-particle-γ coincidence techniques we were able to identify final products and states populated in the one- and two-neutron reactions.The dependence of the transfer probabilities on the distance of closest approach is discussed in terms of effective penetration factors. The results seem to indicate the importance in two-neutron transfer of intermediate states with ? 6 MeV of excitation energy. The effect of excitation energy on the enhancement of the two-neutron transfer is discussed. A qualitative interpretation of the spin dependence of the one-neutron γ-ray yields in terms of the spatial localization of the wave functions involved is given. 相似文献
48.
49.
50.
Resonance Raman Spectroscopy,and Its Application to Inorganic Chemistry. New Analytical Methods (27)
Robin J. H. Clark Trevor J. Dines 《Angewandte Chemie (International ed. in English)》1986,25(2):131-158
Resonance Raman spectra are obtained when the wave number of the exciting radiation is close to, or coincident with, that of an electronic transition of the scattering species. Such spectra are usually characterized by a very large enhancement of the intensities of particular Raman bands, sometimes with the appearance of intense overtone and combination tone progressions. The technique provides detailed information about excited electronic states because it is only the vibrational modes associated with the chromophore that are resonance-Raman active. Additionally, the high sensitivity is such that compounds at concentrations as low as 10?6 mol/L may be detected, enabling resonance Raman spectroscopy to be used as an analytical tool and for the study of chromophores in molecules of biological interest. 相似文献