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101.
Cristian E. Lacey Alex G. Novoselov Michael E. Mueller 《Proceedings of the Combustion Institute》2021,38(2):2673-2680
Reduced-order manifold approaches to turbulent combustion modeling traditionally involve precomputation of manifold solutions and pretabulation of the thermochemical database versus a small number of manifold variables. However, additional manifold variables are required as the complexity of turbulent combustion processes increases through consideration of, for example, multi-modal, non-adiabatic, or non-isobaric combustion, or combustion featuring multiple and/or inhomogeneous inlets. This increase in the number of manifold variables comes with an increase in the computational cost of precomputing a greater number of manifold solutions, most of which are never actually utilized in a CFD calculation. The memory required to store the pretabulated high-dimensional thermochemical database also increases, practically limiting the complexity of manifold-based combustion models. In this work, a new In-Situ Adaptive Manifolds (ISAM) approach is developed that overcomes this limitation by combining ‘on-the-fly’ calculation of manifold solutions with In-Situ Adaptive Tabulation (ISAT), enabling the use of more complex manifold-based turbulent combustion models. The performance of ISAM is evaluated via LES of turbulent nonpremixed jet flames with both hydrogen and hydrocarbon fuels. A performance assessment indicates that the computational overhead associated with ISAM compared to pretabulation ranges from negligible up to a factor of two, with most of this overhead associated with convolution of the thermochemical state against a presumed subfilter PDF. In addition, the memory requirements of ISAM are more than two orders of magnitude less than conventional tabulation. These results demonstrate the potential for ISAM to accommodate significantly more complex manifold-based combustion models. 相似文献
102.
Tavorite‐structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates are evaluated for use as cathode materials in lithium ion batteries and activation energies for lithium diffusion through LiVO(PO4), LiV(PO4)F, and LiFe(SO4)F are calculated. 相似文献
103.
William J. Evans Prof. Thomas J. Mueller Joseph W. Ziller Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(3):964-975
The limits of steric crowding in organometallic metallocene complexes have been examined by studying the synthesis of [(C5Me5)3MLn] complexes as a function of metal in which L=Me3CCN, Me3CNC, and Me3SiCN. The bis(tert‐butyl nitrile) complexes [(C5Me5)3Ln(NCCMe3)2] (Ln=La, 1 ; Ce, 2 ; Pr, 3 ) can be isolated with the largest lanthanide metal ions, La3+, Ce3+, and Pr3+. The Pr3+ ion also forms an isolable mono‐nitrile complex, [(C5Me5)3Pr(NCCMe3)] ( 4 ), whereas for Nd3+ only the mono‐adduct [(C5Me5)3Nd(NCCMe3)] ( 5 ) was observed. With smaller metal ions, Sm3+ and Y3+, insertion of Me3CCN into the M? C(C5Me5) bond was observed to form the cyclopentadiene‐substituted ketimide complexes [(C5Me5)2Ln{NC(C5Me5)(CMe3)}(NCCMe3)] (Ln=Sm, 6 ; Y, 7 ). With tert‐butyl isocyanide ligands, a bis‐isocyanide product can be isolated with lanthanum, [(C5Me5)3La(CNCMe3)2] ( 8 ), and a mono‐isocyanide product with neodymium, [(C5Me5)3Nd(CNCMe3)] ( 9 ). Silicon–carbon bond cleavage was observed in reactions between [(C5Me5)3Ln] complexes and trimethylsilyl cyanide, Me3SiCN, to produce the trimeric cyanide complexes [{(C5Me5)2Ln(μ‐CN)(NCSiMe3)}3] (Ln=La, 10 ; Pr, 11 ). With uranium, a mono‐nitrile reaction product, [(C5Me5)3U(NCCMe3)] ( 12 ), which is analogous to 5 , was obtained from the reaction between [(C5Me5)3U] and Me3CCN, but [(C5Me5)3U] reacts with Me3CNC through C? N bond cleavage to form a trimeric cyanide complex, [{(C5Me5)2U(μ‐CN)(CNCMe3)}3] ( 13 ). 相似文献
104.
Bernhard Mayer‐Helm Ludwig Hofbauer Jutta Pani 《Journal of mass spectrometry : JMS》2010,45(7):715-721
The mass spectrometric behavior of four pairs of stereoisomers was investigated by liquid chromatography–electrospray ionization–mass spectrometry (LC–ESI–MS). The E‐ and Z‐isomers of the pesticides chlorfenvinphos, dimethomorph, mevinphos and phosphamidon—each with one double bond—were chosen for this study. The MS response of the individual isomers was investigated by infusing the isomers individually into the MS or after the separation of isomer mixtures via high‐performance liquid chromatography(HPLC). In the case of dimethomorph, the same MS response was found for the two isomers. In contrast to that, the individual isomers of chlorfenvinphos, mevinphos and phosphamidon showed different MS response both in the single ion monitoring (SIM) mode in single quadrupole MS and multiple reaction monitoring (MRM) mode in tandem MS. The MS response of the isomers partly depends on (1) the declustering potential of the precursor ion in the SIM mode, (2) the selected transition and (3) the collision energy in the MRM mode. Consequently, quantification by summation of the peak areas of the isomers is inaccurate due to over‐ or underestimating of one of the stereoisomers. Accurate quantitative results can only be achieved when the compound‐specific MS parameters are separately determined for each isomer. This can be done by using pure isomers or by the determination of the MS parameters after HPLC separation and the measurement of the actual isomer ratio with an independent technique. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
105.
Jutta Lintelmann Monica Heil França Evelyn Hübner Georg Matuschek 《Journal of chromatography. A》2010,1217(10):1636-1646
The development, optimization and validation of a liquid chromatography–atmospheric pressure photoionization tandem mass spectrometric (LC–APPI/MS/MS) method for the determination of 15 azaarenes (4-azafluorene, benzo[h] and -[f]quinoline, phenanthridine, acridine, 1-azafluoranthene, 4-azapyrene, benz[a]- and -[c]acridine, -10-azabenzo[a]pyrene, 7,9- and 7,10-dimethylbenz[c]acridine, dibenz[a,j]-, -[c,h] and [a,i]acridine) in airborne particulate matter is described. Each compound was detected and quantified operating in multiple reaction monitoring mode. Extraction of azaarenes was achieved using accelerated solvent extraction (ASE) with dichlormethane/methanol (50/50, v/v). After extraction, no additional clean-up procedure like solid phase or liquid/liquid extraction was necessary. Limits of quantification (S/N × 10) ranged from 0.2 pg/μl to 1.4 pg/μl, matrix dependent recoveries were between 57% and 94%, with relative standard deviations from 8% to 17%. Applicability of the method was demonstrated analyzing 10 samples of particulate matter (PM2.5) collected in winter 2008. In all samples dimethylbenz[c]acridines as well as dibenzacridines were below the limit of quantification, concentration of the remaining analytes were in the range from 0.002 ng/m3 to 0.356 ng/m3. 相似文献
106.
Anna Moosmann Jessica Christel Heiner Boettinger Egbert Mueller 《Journal of chromatography. A》2010,1217(2):209-215
The effect of PEGylation on cation exchange chromatography was studied with poly(ethylene glycol) of different chain lengths (5 kDa, 10 kDa and 30 kDa) using lysozyme as a model system. A stable binding via reduction of a Schiff base was formed during random PEGylation on lysine residues with methoxy-PEG-aldehyde. A purification method for PEGylated proteins using cation exchange chromatography was developed, and different isoforms of mono-PEGylated lysozyme were isolated. TSKgel SP-5PW and Toyopearl GigaCap S-650M showed the best performance of all tested cation exchange resins, and the separation of PEGylated lysozyme could be also scaled up to semi-preparative level. Size-exclusion chromatography, SDS-PAGE and MALDI-TOF mass spectrometry were used for analysis. Separated mono-PEGylated lysozyme of different sizes was used to determine dynamic binding capacities (DBC) and selectivity of cation exchange chromatography resins. An optimization of binding conditions resulted in a more than 20-fold increase of DBC for Toyopearl GigaCap S-650M with 30 kDa mono-PEGylated lysozyme. 相似文献
107.
We construct generalizations of the Kerr black holes by including higher-curvature corrections in the form of the Gauss-Bonnet density coupled to the dilaton. We show that the domain of existence of these Einstein-Gauss-Bonnet-dilaton (EGBD) black holes is bounded by the Kerr black holes, the critical EGBD black holes, and the singular extremal EGBD solutions. The angular momentum of the EGBD black holes can exceed the Kerr bound. The EGBD black holes satisfy a generalized Smarr relation. We also compare their innermost stable circular orbits with those of the Kerr black holes and show the existence of differences which might be observable in astrophysical systems. 相似文献
108.
Kohley Z Liang JF Shapira D Varner RL Gross CJ Allmond JM Caraley AL Coello EA Favela F Lagergren K Mueller PE 《Physical review letters》2011,107(20):202701
The fusion excitation functions for radioactive (132)Sn + (58)Ni and stable (130)Te + (58,64)Ni were measured at energies near the Coulomb barrier. The coupling of transfer channels in heavy-ion fusion was examined through a comparison of Sn + Ni and Te + Ni systems, which have large variations in the number of positive Q-value nucleon transfer channels. In contrast with previous experimental comparisons, where increased sub-barrier fusion cross sections were observed in systems with positive Q-value neutron transfer channels, the reduced excitation functions were equivalent for the different Sn + Ni and Te + Ni systems. The present results suggest a dramatically different influence of positive Q-value transfer channels on the fusion process for the Sn + Ni and Te + Ni systems. 相似文献
109.
François Alouges Evaggelos Kritsikis Jutta Steiner Jean-Christophe Toussaint 《Numerische Mathematik》2014,128(3):407-430
In this paper, we propose a new scheme for the numerical integration of the Landau–Lifschitz–Gilbert (LLG) equations in their full complexity, in particular including stray-field interactions. The scheme is consistent up to order 2 (in time), and unconditionally stable. It combines a linear inner iteration with a non-linear renormalization stage for which a rigorous proof of convergence of the numerical solution toward a weak solution is given, when both space and time stepsizes tend to \(0\) . A numerical implementation of the scheme shows its performance on physically relevant test cases. We point out that to the knowledge of the authors this is the first finite element scheme for the LLG equations which enjoys such theoretical and practical properties. 相似文献
110.
L. Dunemann Hossein Hajimiragha Jutta Begerow 《Analytical and bioanalytical chemistry》1999,363(5-6):466-468
A GC/MS-MS method for the determination of Hg(II) and alkylated Hg, Pb, and Sn species in human urine is described. Separation and identification of the metal species are performed by capillary gas chromatography coupled with an ion-trap mass spectrometer with electron impact ionization in the tandem-MS mode. For sample preparation a very promising technique was applied that is based on a derivatization with sodium tetraethylborate followed by headspace solid phase microextraction (SPME). Operation of the used ion trap in the tandem-MS mode yields in improved detection limits because of a signal-to-noise ratio that is at least one order of magnitude better than in the MS mode. The detection limits in real matrices like urine are between 7 and 22 ng/L for all species investigated. Urinary levels of inorganic Hg in non-occupationally exposed persons with and without dental amalgam were found to be between 0.1 and 1.4 μg/L. A reference material (“ClinRep, Level I”) was used for quality assurance. Compared to the coupling of GC with ICP-MS (“inorganic” MS), the advantage of the proposed method using an “organic” MS is that (i) the species can be directly identified via their precursor and daughter ions and (ii) analysis can be performed with a commercially available hyphenated technique at moderate costs and needs no lab-made interfacing. Moreover, it offers a real multi-element/multi-species capability with low detection limits and a minimum of sample preparation. 相似文献