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111.
112.
Larkin JD Fossey JS James TD Brooks BR Bock CW 《The journal of physical chemistry. A》2010,114(47):12531-12539
o-(N,N-Dialkylaminomethyl)arylboronate systems are an important class of compounds in diol-sensor development. We report results from a computational investigation of fourteen o-(N,N-dialkylaminomethyl)arylboronates using second-order M?ller-Plesset (MP2) perturbation theory. Geometry optimizations were performed at the MP2/cc-pVDZ level and followed by single-point calculations at the MP2/aug-cc-pVDZ(cc-pVTZ) levels. These results are compared to those from density functional theory (DFT) at the PBE1PBE(PBE1PBE-D)/6-311++G(d,p)(aug-cc-pVDZ) levels, as well as to experiment. Results from continuum PCM and CPCM solvation models were employed to assess the effects of a bulk aqueous environment. Although the behavior of o-(N,N-dialkylaminomethyl) free acid and ester proved to be complicated, we were able to extract some important trends from our calculations: (1) for the free acids the intramolecular hydrogen-bonded B-O-H···N seven-membered ring conformers 12 and 16 are found to be slightly lower in energy than the dative-bonded N→B five-membered ring conformers 10 and 14 while conformers 13 and 17, with no direct boron-nitrogen interaction, are significantly higher in energy than 12 and 16; (2) for the esters where no intramolecular B-O-H···N bonded form is possible, the N→B conformers 18 and 21 are significantly lower in energy than the no-interaction forms 20 and 23; (3) H(2)O insertion reactions into the N→B structures 10, 14, 18, and 21 leading to the seven-membered intermolecular hydrogen-bonded B···OH(2)···N ring structures 11, 15, 19, and 22 are all energetically favorable. 相似文献
113.
Adamson P Auty DJ Ayres DS Backhouse C Barr G Bishai M Blake A Bock GJ Boehnlein DJ Bogert D Cavanaugh S Cherdack D Childress S Coelho JA Coleman SJ Corwin L Cronin-Hennessy D Danko IZ de Jong JK Devenish NE Diwan MV Dorman M Escobar CO Evans JJ Falk E Feldman GJ Frohne MV Gallagher HR Gomes RA Goodman MC Gouffon P Graf N Gran R Grant N Grzelak K Habig A Harris D Hartnell J Hatcher R Himmel A Holin A Huang X Hylen J Ilic J Irwin GM Isvan Z Jaffe DE James C Jensen D Kafka T Kasahara SM Koizumi G 《Physical review letters》2011,107(1):011802
Results are reported from a search for active to sterile neutrino oscillations in the MINOS long-baseline experiment, based on the observation of neutral-current neutrino interactions, from an exposure to the NuMI neutrino beam of 7.07×10(20) protons on target. A total of 802 neutral-current event candidates is observed in the Far Detector, compared to an expected number of 754 ± 28(stat) ± 37(syst) for oscillations among three active flavors. The fraction f(s) of disappearing ν(μ) that may transition to ν(s) is found to be less than 22% at the 90% C.L. 相似文献
114.
Adamson P Andreopoulos C Armstrong R Auty DJ Ayres DS Backhouse C Barr G Bishai M Blake A Bock GJ Boehnlein DJ Bogert D Cavanaugh S Cherdack D Childress S Choudhary BC Coelho JA Coleman SJ Corwin L Cronin-Hennessy D Danko IZ de Jong JK Devenish NE Diwan MV Dorman M Escobar CO Evans JJ Falk E Feldman GJ Frohne MV Gallagher HR Gomes RA Goodman MC Gouffon P Graf N Gran R Grant N Grzelak K Habig A Harris D Hartnell J Hatcher R Himmel A Holin A Huang X Hylen J Ilic J Irwin GM Isvan Z Jaffe DE 《Physical review letters》2011,106(18):181801
Measurements of neutrino oscillations using the disappearance of muon neutrinos from the Fermilab NuMI neutrino beam as observed by the two MINOS detectors are reported. New analysis methods have been applied to an enlarged data sample from an exposure of 7.25×10(20) protons on target. A fit to neutrino oscillations yields values of |Δm(2)|=(2.32(-0.08)(+0.12))×10(-3) eV(2) for the atmospheric mass splitting and sin(2)(2θ)>0.90 (90% C.L.) for the mixing angle. Pure neutrino decay and quantum decoherence hypotheses are excluded at 7 and 9 standard deviations, respectively. 相似文献
115.
N. Bock 《Physics of Particles and Nuclei Letters》2011,8(9):955-958
Two particle correlations are used to extract information about the characteristic size of the system in proton-proton and
heavy ion collisions. The size of the system can be extracted from the Bose-Einstein quantum mechanical effect for identical
particles. However there are also long range correlations that shift the baseline of the correlation function from the expected
flat behavior. A possible source of these correlations is the conservation of energy and momentum, especially for small systems,
where the energy available for particle production is limited. A new technique, first used by the STAR collaboration, of quantifying
these long range correlations using energy-momentum conservation considerations is presented in this talk. Using Monte Carlo
simulations of proton-proton collisions at 900 GeV, it is shown that the baseline of the two particle correlation function
can be described using this technique. 相似文献
116.
Schmid JH Ibrahim M Cheben P Lapointe J Janz S Bock PJ Densmore A Lamontagne B Ma R Ye WN Xu DX 《Optics letters》2011,36(11):2110-2112
We demonstrate, by experiment and numerical calculations, temperature-independent subwavelength grating waveguides with a periodic composite core composed of alternating regions of silicon and SU-8 polymer. The polymer has a negative thermo-optic (TO) material coefficient that cancels the large positive TO effect of the silicon. Measurements and Bloch mode calculations were carried out over a range of silicon-polymer duty ratios. The lowest measured TO coefficient at a wavelength of 1550 nm is 1.8×10(-6) K(-1); 2 orders of magnitude smaller than a conventional silicon photonic wire waveguide. Calculations predict the possibility of complete cancellation of the silicon waveguide temperature dependence. 相似文献
117.
Dipl.‐Pharm. Christian Wölk Dr. Simon Drescher Dr. Annette Meister Prof. Dr. Alfred Blume Prof. Dr. Andreas Langner Prof. Dr. Bodo Dobner 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(38):12824-12838
A series of novel malonic acid diamides (second generation) with two long hydrophobic alkyl chains and an alkaline polar head group was synthesised and characterised as a new class of amino‐functionalised lipids. These peptide‐mimic lipids are suitable for polynucleotide transfer. The lipids bear a novel backbone consisting of a lysine unit and a malonic acid unit. Six different head‐group structures, which vary in size and number of amino groups that can be protonated, were attached to the backbone structure. Furthermore, different alkyl chains were used to build the lipophilic part (namely tetradecyl, hexadecyl, and oleyl). Phase transitions of the new compounds in aqueous dispersions at pH 10 were analysed and discussed in terms of head group and alkyl chain variations. The shape and size of the formed aggregates of selected lipid dispersions were investigated by dynamic light scattering and transmission electron microscopy. 相似文献
118.
119.
Muriel De Bock Marie-Alice Meuwis Tran Quang Minh Jean-Paul Chapelle Michel Malaise Marianne Fillet 《Talanta》2010,82(1):245-594
In most diseases, the clinical need for serum/plasma markers has never been so crucial, not only for diagnosis, but also for the selection of the most efficient therapies, as well as exclusion of ineffective or toxic treatment. Due to the high sample complexity, prefractionation is essential for exploring the deep proteome and finding specific markers.In this study, three different sample preparation methods (i.e., highly abundant protein precipitation, restricted access materials (RAM) combined with IMAC chromatography and peptide ligand affinity beads) were investigated in order to select the best fractionation step for further differential proteomic experiments focusing on the LMW proteome (MW inferior to 40,000 Da). Indeed, the aim was not to cover the entire plasma/serum proteome, but to enrich potentially interesting tissue leakage proteins. These three methods were evaluated on their reproducibility, on the SELDI-TOF-MS peptide/protein peaks generated after fractionation and on the information supplied.The studied methods appeared to give complementary information and presented good reproducibility (below 20%). Peptide ligand affinity beads were found to provide efficient depletion of HMW proteins and peak enrichment in protein/peptide profiles. 相似文献