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91.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(1):31-36
In order to determine the impact of different substituents and their positions on intermolecular interactions and ultimately on the crystal packing, unsubstituted N‐phenyl‐2‐phthalimidoethanesulfonamide, C16H14N2O4S, (I), and the N‐(4‐nitrophenyl)‐, C16H13N3O6S, (II), N‐(4‐methoxyphenyl)‐, C16H16N3O6S, (III), and N‐(2‐ethylphenyl)‐, as the monohydrate, C18H18N2O4S·H2O, (IV), derivatives have been characterized by single‐crystal X‐ray crystallography. Sulfonamides (I) and (II) have triclinic crystal systems, while (III) and (IV) are monoclinic. Although the molecules differ from each other only with respect to small substituents and their positions, they crystallized in different space groups as a result of differing intra‐ and intermolecular hydrogen‐bond interactions. The structures of (I), (II) and (III) are stabilized by intermolecular N—H…O and C—H…O hydrogen bonds, while that of (IV) is stabilized by intermolecular O—H…O and C—H…O hydrogen bonds. All four structures are of interest with respect to their biological activities and have been studied as part of a program to develop anticonvulsant drugs for the treatment of epilepsy. 相似文献
92.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(2):236-239
The crystal structure of Ce0.8Gd0.1Ho0.1O1.9 (cerium gadolinium holmium oxide) has been determined from powder X‐ray diffraction data. This is a promising material for application as a solid electrolyte for intermediate‐temperature solid oxide fuel cells (IT‐SOFCs). Nanoparticles were prepared using a novel sodium alginate sol‐gel method, where the sodium ion was exchanged with ions of interest and, after washing, the gel was calcined at 723 K in air. The crystallographic features of Gd and Ho co‐doped cerium oxide were investigated around the desired operating temperatures of IT‐SOFCs, i.e. 573 ≤ T ≤ 1023 K. We find that the crystal structure is a stable fluorite structure with the space group Fmm in the entire temperature range. In addition, the trend in lattice parameters shows that there is a monotonic increase with increasing temperature. 相似文献
93.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(6):715-720
An analysis and classification of the 2925 neutral binary organic cocrystals in the Cambridge Structural Database is reported, focusing specifically on those both showing polymorphism and containing an active pharmaceutical ingredient (API). The search was confined to molecules having only C, H, N, O, S and halogens atoms. It was found that 400 out of 2925 cocrystals can be classified as pharmaceutical cocrystals, containing at least one API, and that of those, 56 can be classified as being polymorphic cocrystals. In general, the total number of polymorphic cocrystal systems of any type stands at 125. In addition, a new polymorph of the pharmaceutical cocrystal theophylline–3,4‐dihydroxybenzoic acid (1/1), C7H8N4O2·C7H6O4, is reported. 相似文献
94.
《Journal of mass spectrometry : JMS》2018,53(6):511-517
Reactive intermediates play key roles for reaction mechanism elucidation. A suitable tool for identifying the key intermediates is crucial and highly desirable. In this study, surface desorption dielectric‐barrier discharge ionization (reactive SDDBDI) was developed for characterization of the reactive intermediates. In reactive SDDBDI, the plasma is doped with a reagent before the plasma ions are directed at a cover slip surface bearing another analyte. Different from SDDBDI, reactive SDDBDI can be used both as an ambient ionization source and as a means to produce reagent ions for ambient ion/molecule reactions. The online derivation of 4‐aminophenol with trifluoroacetic anhydride demonstrated that reactive SDDBDI can be used for chemical analysis where improved specificity or sensitivity is required. The utility of this approach for real‐time detection of reactive intermediate was demonstrated by the Schiff‐base and Eberlin reactions. The formed intermediates and products could be readily detected and identified by tandem mass spectrometry. These results indicate that reactive SDDBDI can be used to generate reagent ions that undergo ion/molecule reactions in the open air with an analyte at condensed phase on a surface. Reactive SDDBDI has high‐efficiency ion transmission and high MS sensitivity. It is thus a potential tool to perform ambient ion/molecule reactions and detect reactive intermediates. 相似文献
95.
A large amount of experimental as well as theoretical information is available about the mechanism of serine proteases, but
many questions remain unanswered. Here we study the deacylation step of the reaction mechanism of elastase. The water molecule
in the acyl-enzyme active site, the binding mode of the carbonyl oxygen in the oxyanion hole, the characteristics of the tetrahedral
intermediate structure, and the mobility of the imidazole ring of His-57 were studied with quantum mechanical/molecular mechanical
methods. The models are based on a recent high-resolution crystal structure of the acyl-enzyme intermediate. The nucleophilic
water in the active site of the acyl-enzyme has been shown to have two minima that differ by only 2 kcalmol−1 in energy. The carbonyl group of the acyl-enzyme is located in the oxyanion hole and is positioned for attack by the hydrolytic
water. The tetrahedral intermediate is a weakly bonded system, which is electrostatically stabilized by short hydrogen bonds
to the backbone NH groups of Gly-193 and Ser-195 in the oxyanion hole. The short distance between the Nɛ2 of His-57 and the Oγ of Ser-195 in the tetrahedral intermediate indicates a small movement of the imidazole ring towards the product in the deacylation
step. The carbonyl group of the enzyme-product complex is not held strongly in the oxyanion hole, which shows that the peptide
is first released from the oxyanion hole before it leaves the active site to regenerate the native state of the enzyme.
Received: 11 September 2000 / Accepted: 15 September 2000 / Published online: 21 March 2001 相似文献
96.
以天然长叶薄荷酮[R-(+)-Pulegone]为起始原料,经过一系列立体选择性化学反应步骤,成功地建立了3个手性中心,从而完成了具有抗艾滋病活性Didemnaketals类似物的关键中间体3,7-二甲基-5,6-二羟基-辛-7-烯醛中间体的合成.发现PCC与三级环氧醇8和9的非对映选择性反应,使得9被完全氧化,而8以93%的产率回收,其de值高达98%. 相似文献
97.
Paola Maggiorotti 《Journal of Thermal Analysis and Calorimetry》1992,38(12):2749-2758
The RC1 calorimeter revealed itself a suitable instrument to obtain information about safety and mechanisms involved in the reaction between cyclohexanecarboxylic acid (AEB) and oleum. A previous hypothesis about the existence of an unstable intermediate was confirmed and its heat of formation was calculated. The heat of sulphonation related to undesirable by-products production and the heat of protonation of AEB with H2SO4 were also evaluated. Therefore, it was possible to distinguish the reactions involved in the process and, through their thermal behaviour, to determine the limit conditions to avoid the by-products formation.
Zusammenfassung Das RC1 Kalorimeter erwies sich als ein geeignetes Instrument, um Informationen über Sicherheit und Mechanismen bei der Reaktion von Cyclohexancarbonsäure (AEB) und Oleum zu gewinnen. Eine bereits bestehende Hypothese über die Existenz eines instabilen Zwischenproduktes konnte bestätigt und dessen Bildungswärme berechnet werden. Weiterhin wurde auch die Sulphonierungswärme bezogen auf die Entstehung von unerwünschten Nebenprodukten und die Protonierungswärme von AEB durch H2SO4 ermittelt. Es ist deshalb möglich, die einzelnen Reaktionen innerhalb dieses Prozesses über ihr thermisches Verhalten voneinander zu unterscheiden, um die Grenzbedingungen zur Vermei-dung der Bildung von Nebenprodukten zu ermitteln.相似文献
98.
Fathalla Belal 《Mikrochimica acta》1992,108(3-6):329-334
Azintamide was found to be reduced at the dropping mercury electrode over the pH range 1.8–9.4 in Britton Robinson buffers containing 20% methanol. At pH 7.42 a well defined diffusion-controlled cathodic wave was produced. The limiting current versus concentration plot was linear over the range 0.025–1.0 mM and 0.005–1.0 mM in the DCt and DPP modes, respectively, with a lower detection limit of 1 × 10–7
M by the latter technique. A mechanism for the electrode reaction has been proposed. The method has been applied to the determination of azintamide in tablets, and the results obtained were in agreement with those obtained by a reference method.AvH Scholar 1989–1991. 相似文献
99.
We carry out a systematic study of the different contributions to the deviations of the elliptic flows from the quark number scaling in high energy heavy ion collision in a quark combination model.The effects that we considered are:the resonance decay,the flavor dependence of the quark elliptic flow and the combination of quarks/antiquarks with slightly different transverse momenta.Our results show that the deviations observed in experiments can be well reproduced within the combination framework if all the three effects are considered. We make a detailed analysis of the different contributions using a Monte-Carlo program and suggest measuring the quark number scaling in intermediate pT range more precisely. 相似文献
100.
The analogues of the low-lying levels in71Ge have been observed as resonances in the compound nucleus71As through proton elastic scattering on70Ge in the energy rangeE
p=3.5 to 5.3 MeV. The excitation functions cover the analogue resonances corresponding to states upto 2.3 MeV excitation in71Ge. The sub-structures in the 5.06 MeV resonance, first observed by Temmer and co-workers have been confirmed in the present
experiment. The present investigation reveals similar sub-structures in the 4.13 MeV resonance lending further support to
the existence of intermediate structure near an isobaric analogue resonance. The resonance parameters and the spectroscopic
factors (for the corresponding parent states) have been extracted. The results are compared with the information available
from the70Ge(d, p)71Ge reaction. 相似文献