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61.
Higham LT Kreher UP Mulder RJ Strauss CR Scott JL 《Chemical communications (Cambridge, England)》2004,(20):2264-2265
A member of a new class of novel macrocycles possessing both polyether and phenolic functionalities, forms dimers in both the solid-state and in solution when exposed to chloroform, dichloromethane or toluene, but does not self-associate in the presence of dimethyl sulfoxide. 相似文献
62.
J.?Luke?Email author J.?Maly I.?Netuka M.?Smr?ka J.?Spurny 《Israel Journal of Mathematics》2003,134(1):255-287
It is known (G. Choquet, G. Mokobodzki) that a Baire-one affine function on a compact convex set satisfies the barycentric
formula and can be expressed as a pointwise limit of a sequence of continuous affine functions. Moreover, the space of Baire-one
affine functions is uniformly closed. The aim of this paper is to discuss to what extent analogous properties are true in
the context of general function spaces.
In particular, we investigate the function spaceH(U), consisting of the functions continuous on the closure of a bounded open setU⊂ℝ
m
and harmonic onU, which has been extensively studied in potential theory. We demonstrate that the barycentric formula does not hold for the
spaceB
1
b
(H(U)) of bounded functions which are pointwise limits of functions from the spaceH(U) and thatB
1
b
(H(U)) is not uniformly closed. On the other hand, every Baire-oneH(U)-affine function (in particular a solution of the generalized Dirichlet problem for continuous boundary data) is a pointwise
limit of a bounded sequence of functions belonging toH(U).
It turns out that such a situation always occurs for simplicial spaces whereas it is not the case for general function spaces.
The paper provides several characterizations of those Baire-one functions which can be approximated pointwise by bounded sequences
of elements of a given function space.
Research supported in part by grants GA ČR No. 201/00/0767 from the Grant Agency of the Czech Republic, GA UK 165/99 from
the Grant Agency of Charles University, and in part by grant number MSM 113200007 from the Czech Ministry of Education. 相似文献
63.
Peter Rapta Krzysztof R. Idzik Vladimír Lukeš Rainer Beckert Lothar Dunsch 《Electrochemistry communications》2010,12(4):513-516
The role of the chemical structure in an alternative charge stabilisation and a changing reactivity of star-shaped compounds with a central triazine ring linked to aryl groups like thiophene, furan or ethylenedioxythiophene synthesized by a Stille cross-coupling procedure, is followed by spectroelectrochemical measurements. While cathodic reduction leads to stable anion radicals with a delocalised spin on the central triazine moiety, dimerisation and oligomerisation occurs upon anodic oxidation. The stability of the charged states in the polymer film increased substantially using an EDOT (3,4-ethylenedioxythiophene) side group. The location of the charged states on the molecules has been proved by computations. These star-shaped molecules are excellent model structures for studies of the competition of dimerisation and oligomerisation processes based on the variation of the electron and spin distribution in the molecules. 相似文献
64.
65.
Alexandria N. Bone Chelsea N. Widener Duncan H. Moseley Zhiming Liu Zhengguang Lu Dr. Yongqiang Cheng Dr. Luke L. Daemen Dr. Mykhaylo Ozerov Prof. Joshua Telser Prof. Komalavalli Thirunavukkuarasu Dr. Dmitry Smirnov Samuel M. Greer Prof. Stephen Hill Dr. J. Krzystek Dr. Karsten Holldack Azar Aliabadi Dr. Alexander Schnegg Prof. Kim R. Dunbar Prof. Zi-Ling Xue 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(43):11110-11125
Large separation of magnetic levels and slow relaxation in metal complexes are desirable properties of single-molecule magnets (SMMs). Spin-phonon coupling (interactions of magnetic levels with phonons) is ubiquitous, leading to magnetic relaxation and loss of memory in SMMs and quantum coherence in qubits. Direct observation of magnetic transitions and spin-phonon coupling in molecules is challenging. We have found that far-IR magnetic spectra (FIRMS) of Co(PPh3)2X2 ( Co-X ; X=Cl, Br, I) reveal rarely observed spin-phonon coupling as avoided crossings between magnetic and u-symmetry phonon transitions. Inelastic neutron scattering (INS) gives phonon spectra. Calculations using VASP and phonopy programs gave phonon symmetries and movies. Magnetic transitions among zero-field split (ZFS) levels of the S=3/2 electronic ground state were probed by INS, high-frequency and -field EPR (HFEPR), FIRMS, and frequency-domain FT terahertz EPR (FD-FT THz-EPR), giving magnetic excitation spectra and determining ZFS parameters (D, E) and g values. Ligand-field theory (LFT) was used to analyze earlier electronic absorption spectra and give calculated ZFS parameters matching those from the experiments. DFT calculations also gave spin densities in Co-X , showing that the larger Co(II) spin density in a molecule, the larger its ZFS magnitude. The current work reveals dynamics of magnetic and phonon excitations in SMMs. Studies of such couplings in the future would help to understand how spin-phonon coupling may lead to magnetic relaxation and develop guidance to control such coupling. 相似文献
66.
67.
J. Moche S. J. Rubaschkin S. M. Gutman S. L. Yovanovitch W. L. Miller B. L. Clarke L. A. Wooten C. Luke A. Winkel und G. Proske 《Fresenius' Journal of Analytical Chemistry》1938,112(7-8):266-271
Ohne Zusammenfassung 相似文献
68.
Stephen D. Bond Jehanzeb Hameed Chaudhry Eric C. Cyr Luke N. Olson 《Journal of computational chemistry》2010,31(8):1625-1635
The Poisson‐Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this article, we focus on numerical approximations to the electrostatic potential expressed in the regularized linear Poisson‐Boltzmann equation. We expose the flux directly through a first‐order system form of the equation. Using this formulation, we propose a system that yields a tractable least‐squares finite element formulation and establish theory to support this approach. The least‐squares finite element approximation naturally provides an a posteriori error estimator and we present numerical evidence in support of the method. The computational results highlight optimality in the case of adaptive mesh refinement for a variety of molecular configurations. In particular, we show promising performance for the Born ion, Fasciculin 1, methanol, and a dipole, which highlights robustness of our approach. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 相似文献
69.
Luke Chimuka Titus A.M. Msagati Ewa Cukrowska Hlanganani Tutu 《Journal of chromatography. A》2010,1217(16):2318-2325
The reviews cover important critical parameters that are often optimized in a supported liquid membrane extraction technique in both flat sheet and hollow fibre designs for ionizable organic molecules. Understanding of these parameters can enable one to predict the behavior of the compound before hand and thus reduce the number of optimization experiments. Moreover, less number of experiments can be also generated using statistical techniques which are now becoming more commonly used. Supported liquid membrane extraction optimal parameters such as the conditions of the pH of the acceptor and donor phases should easily be fixed from the pKa values of the compounds. Other parameters, including the polarity of the compound can help to predict the partitioning into the membrane and the behavior of the compound. The influence of parameters such as temperature on the mass transfer in supported liquid membrane depends on the design of the module, experimental design and type of mass transfer controlling the extraction process. 相似文献
70.
Luke J. Batchelor Emma Fitzgerald Dr. Joanna Wolowska Dr. Joseph J. W. McDouall Prof. Eric J. L. McInnes 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(36):11082-11088
The synthesis, structural and magnetic characterisation of [VIII3O(tmme)2(diimine)2Cl] [diimine=2,2′‐bipyridine ( 1 ) or 1,10‐phenanthroline ( 2 )] and (HNEt3)2[VIII4O(tmme)4] ( 3 ) is reported, in which H3tmme is tris(mercaptomethyl)ethane, MeC(CH2SH)3, the thiol analogue of the famous tripodal alcohol ligands typified by H3thme [tris(hydroxymethyl)ethane, MeC(CH2OH)3]. Complexes 1 and 3 have “T‐shaped” and square topologies, respectively, and the latter is centred on a rare example of a square‐planar oxide. The tri‐thiolate ligands bind the periphery of the clusters and provide such strong antiferromagnetic exchange pathways that in both cases only a single total spin state is occupied up to room temperature, in the absence of metal–metal bonding. Magnetic data, electronic structure calculations and electrochemical data are reported. 相似文献