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51.
Lucas N. Alberca María L. Sbaraglini Darío Balcazar Laura Fraccaroli Carolina Carrillo Andrea Medeiros Diego Benitez Marcelo Comini Alan Talevi 《Journal of computer-aided molecular design》2016,30(4):305-321
Chagas disease is a parasitic infection caused by the protozoa Trypanosoma cruzi that affects about 6 million people in Latin America. Despite its sanitary importance, there are currently only two drugs available for treatment: benznidazole and nifurtimox, both exhibiting serious adverse effects and limited efficacy in the chronic stage of the disease. Polyamines are ubiquitous to all living organisms where they participate in multiple basic functions such as biosynthesis of nucleic acids and proteins, proliferation and cell differentiation. T. cruzi is auxotroph for polyamines, which are taken up from the extracellular medium by efficient transporters and, to a large extent, incorporated into trypanothione (bis-glutathionylspermidine), the major redox cosubstrate of trypanosomatids. From a 268-compound database containing polyamine analogs with and without inhibitory effect on T. cruzi we have inferred classificatory models that were later applied in a virtual screening campaign to identify anti-trypanosomal compounds among drugs already used for other therapeutic indications (i.e. computer-guided drug repositioning) compiled in the DrugBank and Sweetlead databases. Five of the candidates identified with this strategy were evaluated in cellular models from different pathogenic trypanosomatids (T. cruzi wt, T. cruzi PAT12, T. brucei and Leishmania infantum), and in vitro models of aminoacid/polyamine transport assays and trypanothione synthetase inhibition assay. Triclabendazole, sertaconazole and paroxetine displayed inhibitory effects on the proliferation of T. cruzi (epimastigotes) and the uptake of putrescine by the parasite. They also interfered with the uptake of others aminoacids and the proliferation of infective T. brucei and L. infantum (promastigotes). Trypanothione synthetase was ruled out as molecular target for the anti-parasitic activity of these compounds. 相似文献
52.
João Medeiros‐Silva Deni Mance Mark Daniëls Shehrazade Jekhmane Dr. Klaartje Houben Prof. Marc Baldus Dr. Markus Weingarth 《Angewandte Chemie (International ed. in English)》2016,55(43):13606-13610
1H detection can significantly improve solid‐state NMR spectral sensitivity and thereby allows studying more complex proteins. However, the common prerequisite for 1H detection is the introduction of exchangeable protons in otherwise deuterated proteins, which has thus far significantly hampered studies of partly water‐inaccessible proteins, such as membrane proteins. Herein, we present an approach that enables high‐resolution 1H‐detected solid‐state NMR (ssNMR) studies of water‐inaccessible proteins, and that even works in highly complex environments such as cellular surfaces. In particular, the method was applied to study the K+ channel KcsA in liposomes and in situ in native bacterial cell membranes. We used our data for a dynamic analysis, and we show that the selectivity filter, which is responsible for ion conduction and highly conserved in K+ channels, undergoes pronounced molecular motion. We expect this approach to open new avenues for biomolecular ssNMR. 相似文献
53.
Antonilêni F. D. Medeiros Ana Flávia O. Santos F. S. de Souza J. V. V. Procópio Márcia Ferraz Pinto R. O. Macêdo 《Journal of Thermal Analysis and Calorimetry》2007,87(2):377-382
Organobentonites were synthesized by treating Na-bentonites (Wyomingand Re?adiye) with cetylpyridinium chloride (CPC) using ion exchangemethod. The difference in the basal spacing by 0.65 Å and a higher massloss by 13.32% of organobentonite (Wyoming) in the temperature range 200–550°Ccomparing with that of organobentonite (Re?adiye) were in conformitywith the CEC values of organobentonites. The HOH stretching and bending peaksof bentonites became sharper following the treatment with the organo-cation.The intensity decrease of the Al–OH band for organobentonite (Re?adiye)and in particular, the significantly higher amount of m-cresolretained by the organobentonite of lower CEC than that by the organobentonite(Wyoming) indicate the influence of the CP cation on the adsorption process. 相似文献
54.
M. Gonçalves M. Chiapparini L. Castro E.C. de Oliveira S.B. Duarte E.L. Medeiros 《The European Physical Journal A - Hadrons and Nuclei》2000,7(3):435-440
The effect of multiparticle correlations on resonance and pion populations, in relativistic nuclear reactions, is calculated
in the context of an intranuclear cascade model which includes N-body (N > 2) collisional processes. The resonance-matter
population present in the highly-compressed phase of nucleus-nucleus collisions is investigated, in reactions between different
intermediate-mass nuclear systems.
Received: 29 December 1998 / Revised version: 20 December 1999 相似文献
55.
Ronsein GE de Oliveira MC de Medeiros MH Di Mascio P 《Journal of the American Society for Mass Spectrometry》2009,20(2):188-197
The fragmentation mechanisms of singlet oxygen [O(2) ((1)Delta(g))]-derived oxidation products of tryptophan (W) were analyzed using collision-induced dissociation coupled with (18)O-isotopic labeling experiments and accurate mass measurements. The five identified oxidized products, namely two isomeric alcohols (trans and cis WOH), two isomeric hydroperoxides (trans and cis WOOH), and N-formylkynurenine (FMK), were shown to share some common fragment ions and losses of small neutral molecules. Conversely, each oxidation product has its own fragmentation mechanism and intermediates, which were confirmed by (18)O-labeling studies. Isomeric WOH lost mainly H(2)O + CO, while WOOH showed preferential elimination of C(2)H(5)NO(3) by two distinct mechanisms. Differences in the spatial arrangement of the two isomeric WOHs led to differences in the intensities of the fragment ions. The same behavior was also found for trans and cis WOOH. FMK was shown to dissociate by a diverse range of mechanisms, with the loss of ammonia the most favored route. MS/MS analyses, (18)O-labeling, and H(2)(18)O experiments demonstrated the ability of FMK to exchange its oxygen atoms with water. Moreover, this approach also revealed that the carbonyl group has more pronounced oxygen exchange ability compared with the formyl group. The understanding of fragmentation mechanisms involved in O(2) ((1)Delta(g))-mediated oxidation of W provides a useful step toward the structural characterization of oxidized peptides and proteins. 相似文献
56.
Valdecir Biondo Suzana Nóbrega de Medeiros Andrea Paesano Luis Ghivelder Bachir Hallouche João Batista Marimon da Cunha 《Solid State Sciences》2009,11(8):1444-1450
The Fex(Cr2O3)1?x system, with 0.10 ≤ X ≤ 0.80, was mechanically processed for 24 h in a high-energy ball-mill. In order to examine the possible formation of iron–chromium oxides and alloys, the milled samples were, later, thermally annealed in inert (argon) and reducing (hydrogen) atmospheres. The as-milled and annealed products were characterized by X-ray diffraction, Mössbauer spectroscopy, transmission electron microscopy and magnetization. The as-milled samples showed the formation of an Fe1+YCr2?YO4?δ nanostructured and disordered spinel phase, the α1-Fe(Cr) and α2-Cr(Fe) solid solutions and the presence of non-exhausted precursors. For the samples annealed in inert atmosphere, the chromite (FeCr2O4) formation and the recrystallization of the precursors were verified. The hydrogen treated samples revealed the reduction of the spinel phase, with the phase separation of the chromia phase and retention of the Fe–Cr solid solutions. All the samples, either as-milled or annealed, presented the magnetization versus applied field curves typical for superparamagnetic systems. 相似文献
57.
Anayive Pérez-Rebolledo Nivaldo L. Speziali Eduardo E. Castellano Heloisa Beraldo 《Journal of organometallic chemistry》2006,691(18):3919-3930
Reaction of 2-benzoylpyridine thiosemicarbazone (H2Bz4DH, HL1) and its N(4)-methyl (H2Bz4Me, HL2) and N(4)-phenyl (H2Bz4Ph, HL3) derivatives with SnCl4 and diphenyltin dichloride (Ph2SnCl2) gave [Sn(L1)Cl3] (1), [Sn(L1)PhCl2] (2), [Sn(L2)Cl3] (3), (4) [Sn(L3)PhCl2] (5) and [Sn(L3)Ph2Cl] (6). Infrared and 1H, 13C and 119Sn NMR spectra of 1-3, 5 and 6 are compatible with the presence of an anionic ligand attached to the metal through the Npy-N-S chelating system and formation of hexacoordinated tin complexes. The crystal structures of 1-3, 5 and 6 show that the geometry around the metal is a distorted octahedron formed by the thiosemicarbazone and either chlorides or chlorides and phenyl groups. The crystal structure of 4 reveals the presence of and trans [Ph2SnCl4]2−. 相似文献
58.
L.L. Tezani R.S. Pessoa R.S. Moraes H.S. Medeiros C.A. Martins H.S. Maciel G. Petraconi Filho M. Massi A. S. da Silva Sobrinho 《等离子体物理论文集》2012,52(9):735-743
In this work is proposed the automation of a gas injection (mass flow) system in order to generate timemultiplex SF6/CH4 radiofrequency plasma applied for silicon (Si) etching process. The control of the gas injection system is important in order to better control the process anisotropy, i.e., the high‐aspect‐ratio of mask pattern transfer to substrate surface. In other words, this control allows the attainment of deep Si etching process. Here, the automation of the gas injection system was realized through the interface between a computer and a data acquisition board. The automation software developed allows controlling the gas flow rate switching it on and off during whole process through the use of a square waveform routine, intermittent flow, beyond the conventional condition of a fixed value for gas flow rate, continuous flow. In order to investigate the time‐multiplex SF6/CH4 plasma etching of Si, the residual gas analysis was performed. The investigations were made keeping the following process parameters: flow of SF6: 10 sccm, flow of CH4: 6 sccm, 100 W rf power, wave period: 20 sec. It were monitored the partial pressure of SF+ 5 (parent neutral specie: SF6), CH+4 (CH4) and SiF+ 3 (SiF4) species as a function of time for different gas flow switching and duty cycle. The results showed that with the generation of plasma occurs a drastic change in behavior of partial pressures of SF+ 5 and CH+4 species. Moreover, it is evidenced that the interactions between the SF6 and CH4 fragments promotes a high production rate of HF molecule and consequently a decrease of atomic fluorine, mainly when plasma is on. Finally, the behavior of partial pressure of SiF+ 3 specie for alternatively intermittent SF6 and CH4 flow operation shows us that both the etching processes and the deposition of a polymer passivation layer are occurring alternatively, a desirable feature for multi‐step etching process (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
59.
Nivaldo G. Grulha Jr. Marcelo E. Hernandes Rodrigo Martins 《Bulletin of the Brazilian Mathematical Society》2012,43(3):443-451
Given two integers m ?? n ?? 0 we exhibit (ruled) surfaces with multiplicity m and Euler obstruction n. 相似文献
60.
This article compares the performance of WDM lightpath protection and IP LSP protection schemes for IP-over-WDM networks. A mathematical formulation of the maximum throughput problem is presented and analytical expressions for recovery time are derived for both schemes. The throughputs and recovery times are analyzed and compared. Results show that the IP LSP protection scheme presents higher throughputs then WDM lightpath protection. The IP LSP protection scheme, providing individual IP LSP protection has, however, scalability problems. This scheme presents high recovery times when a failure affects many lightpaths and many hops are allowed for the primary routes of IP LSPs. 相似文献