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141.
QSAR modeling of flotation collectors using principal components extracted from topological indices 总被引:1,自引:0,他引:1
Natarajan R Nirdosh I Basak SC Mills DR 《Journal of chemical information and computer sciences》2002,42(6):1425-1430
Several topological indices were calculated for substituted-cupferrons that were tested as collectors for the froth flotation of uranium. The principal component analysis (PCA) was used for data reduction. Seven principal components (PC) were found to account for 98.6% of the variance among the computed indices. The principal components thus extracted were used in stepwise regression analyses to construct regression models for the prediction of separation efficiencies (Es) of the collectors. A two-parameter model with a correlation coefficient of 0.889 and a three-parameter model with a correlation coefficient of 0.913 were formed. PCs were found to be better than partition coefficient to form regression equations, and inclusion of an electronic parameter such as Hammett sigma or quantum mechanically derived electronic charges on the chelating atoms did not improve the correlation coefficient significantly. The method was extended to model the separation efficiencies of mercaptobenzothiazoles (MBT) and aminothiophenols (ATP) used in the flotation of lead and zinc ores, respectively. Five principal components were found to explain 99% of the data variability in each series. A three-parameter equation with correlation coefficient of 0.985 and a two-parameter equation with correlation coefficient of 0.926 were obtained for MBT and ATP, respectively. The amenability of separation efficiencies of chelating collectors to QSAR modeling using PCs based on topological indices might lead to the selection of collectors for synthesis and testing from a virtual database. 相似文献
142.
C. Andreoiu M. Axiotis G. de Angelis J. Ekman C. Fahlander E. Farnea A. Gadea T. Kröll S.M. Lenzi N. Mărginean T. Martinez M.N. Mineva C. Rossi Alvarez D. Rudolph C.A. Ur 《The European Physical Journal A - Hadrons and Nuclei》2002,15(4):459-462
Excited states in 59Zn were observed for the first time following the fusion-evaporation reaction 24Mg + 40Ca at a beam energy of 60 MeV. The GASP array in conjunction with the ISIS Silicon ball and the NeutronRing allowed for the
detection of γ-rays in coincidence with evaporated light particles. The mirror symmetry of 59Zn and 59Cu is discussed.
Received: 28 May 2002 / Accepted: 10 July 2002 / Published online: 3 December 2002
RID="a"
ID="a"Present address: Oliver Lodge Laboratory, University of Liverpool, P.O. Box 147, Liverpool, L69 7ZE, United Kingdom; e-mail: ca@ns.ph.liv.ac.uk.
RID="b"
ID="b"Present address: Physik-Departament, Technische Universit?t München, D-85748 Garching, Germany.
Communicated by W. Henning 相似文献
143.
Bernardi F Cacace F de Petris G Pepi F Rossi I Troiani A 《Chemistry (Weinheim an der Bergstrasse, Germany)》2000,6(3):537-544
A comparative study of the gas-phase reactions of NO2+ with acetylene and ethylene was performed by using FT-ICR, MIKE, CAD, and NfR/ CA mass spectrometric techniques, in conjunction with ab initio calculations at the MP2/6-31+G* level of theory. Both reactions proceed according to the same mechanism, that is, 1,3-dipolar cycloaddition, but yield products of different stability. The C2H2NO2+ adduct from acetylene has an aromatic character and hence is highly stabilized with respect to the C2H4NO2+ adduct from ethylene. Both cycloadducts tend to isomerize into O-nitroso derivatives, that is, nitrosated ketene and nitrosated acetaldehyde, which represent the thermodynamically most stable products from the addition of NO2+ to acetylene and ethylene, respectively. As prototypal examples of the reactivity of free nitronium ions with most simple pi systems, the reactions investigated are useful starting points to model the mechanism of aromatic nitration. 相似文献
144.
Alejandro M. Fracaroli O. Fernando Silva Alejandro M. Granados Rita H. de Rossi 《Journal of Physical Organic Chemistry》2008,21(11):1007-1013
The UV–Vis spectrum of 5‐(1‐butylthio)‐3H‐1,2‐dithiole‐3‐thione (1a) and that of the chromium pentacarbonyl complex of 5‐methyl‐3H‐1,2‐dithiole‐3‐thione (3) present significant changes with the solvent polarity. The two absorption bands shown by the compounds in the region above 300 nm were identified by theoretical calculations. For Compound 1a these are n→π* and →π* transitions and for Compound 3 the longest wavelength absorption corresponds to a charge transfer band and shows a remarkably negative solvatochromism. Not only has the wavelength of maximum absorption changed with the solvent but also the ratio of the absorbances at the two wavelengths. The effect of solvents was correlated with solvatochromic parameters such as π* and α. The spectrum of 5‐(1‐butylthio)‐3H‐1,2‐dithiole‐3‐one ( 2 ) was also measured in different solvents but in this case the changes observed are less significant than for the other two compounds. The spectra of 1a and 3 were also determined in the presence of anionic (SDS), cationic (CTAB), and neutral surfactants (Brig‐35) and it is shown that these compounds can be used as probes for the polarity of the binding sites of organized assemblies. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
145.
In this paper we study the relationship between Constraint Programming (CP) and Shortest Path (SP) problems. In particular, we show that classical, multicriteria, partially ordered, and modality-based SP problems can be naturally modeled and solved within the Soft Constraint Logic Programming (SCLP) framework, where logic programming is coupled with soft constraints. In this way we provide this large class of SP problems with a high-level and declarative linguistic support whose semantics takes care of both finding the cost of the shortest path(s) and also of actually finding the path(s). On the other hand, some efficient algorithms for certain classes of SP problems can be exploited to provide some classes of SCLP programs with an efficient way to compute their semantics. 相似文献
146.
147.
Alfredo De Rossi Gaetano Assanto Stefano Trillo William E. Torruellas 《Optics Communications》1998,150(1-6):390-398
We have identified a family of (2+1)D spatial solitary waves which can stably propagate in bulk media in the presence of coexisting diffraction, self-focusing Kerr and quadratic nonlinearities. In a conspicuous range of excitation conditions close to the stationary solutions, the emerging wavepackets are immune to the detrimental occurrence of filamentation and collapse, typical of pure Kerr media. The presence of a second-order contribution to the cubic nonlinear response is, therefore, able to prevent optical damage in applications relying on self-guidance. We show that the cross-phase modulation plays an important effect on stability. Our estimate shows that the effects of the cubic susceptibility cannot be neglected below a certain beam size in realistic crystals (e.g. KTP or similar). 相似文献
148.
149.
Mme Maryvonne L. Martin M. Franois Lefevre Mme Denise Lapeyre M. Grard J. Martin M. Richard Mantione 《Magnetic resonance in chemistry : MRC》1969,1(1):19-26
Magnetic non-equivalence of methylenic protons in A? CH2? CH3 groups were studied for several types of compounds. Results are compared with respect (1) to the nature of heteroatom A:A = O and A = S and (2) to the structure of the local dissymmetry element: asymmetric carbon, ketal group and allenic system. Influence of substitution is discussed in relation to conformational problems. Furthermore a variation of the methylene geminal coupling constant with substituents of carbon α to OEt is observed. 相似文献
150.
Theory of power coupling between multimode optical fibres 总被引:1,自引:0,他引:1
In this paper power coupling between two multimode optical fibres is investigated. A formalism (based on a geometrical approach) suitable for analysing any coupling configuration between fibres with any index profile and any radiance distribution is presented. The model is applied to obtain coupling losses both in uniformly excited parabolic- and step-index fibres, in the presence of all kinds of coupling errors. Numerical results of extensive utility are shown and useful asymptotic expressions of coupling efficiency, valid for small values of coupling error parameters, are derived together with some practical rules for error combination. Mention is also made of some experimental results we have obtained, which corroborate some previous assertions. The work can supply a useful tool in the design of joints and connectors between single fibres or optical cables. 相似文献