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181.
Cozza G Gianoncelli A Bonvini P Zorzi E Pasquale R Rosolen A Pinna LA Meggio F Zagotto G Moro S 《ChemMedChem》2011,6(12):2273-2286
Casein kinase 2 (CK2) is a ubiquitous, essential, and highly pleiotropic protein kinase; its abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other relevant diseases. Previously, using different in silico screening approaches, two potent and selective CK2 inhibitors were identified by our group: ellagic acid, a naturally occurring tannic acid derivative (K(i)=20 nM) and 3,8-dibromo-7-hydroxy-4-methylchromen-2-one (DBC, K(i)=60 nM). Comparing the crystallographic binding modes of both ellagic acid and DBC, an X-ray structure-driven merging approach was taken to design novel CK2 inhibitors with improved target affinity. A urolithin moiety is proposed as a possible bridging scaffold between the two known CK2 inhibitors, ellagic acid and DBC. Optimization of urolithin A as the bridging moiety led to the identification of 4-bromo-3,8-dihydroxy-benzo[c]chromen-6-one as a novel, potent and selective CK2 inhibitor, which shows a K(i) value of 7 nM against the protein kinase, representing a significant improvement in affinity for the target compared with the two parent fragments. 相似文献
182.
183.
Lucia Salemme Marino Simeone Riccardo Chirone Piero Salatino 《International Journal of Hydrogen Energy》2014
This paper presents a simulative analysis of the energy efficiency of solar aided biomass gasification for pure hydrogen production. Solar heat has been considered as available at 250 °C in three gasification processes: i) gasification reactor followed by two water gas shift reactors and a pressure swing adsorber; ii) gasification reactor followed by an integrated membrane water gas shift reactor; iii) supercritical gasification reactor followed by two flash separators and a pressure swing adsorber. 相似文献
184.
Dr. Rhushikesh A. Kulkarni Dr. Nadeem A. Vellore Matthew R. Bliss Dr. Stephanie M. Stanford Matthew D. Falk Prof. Nunzio Bottini Prof. Riccardo Baron Prof. Amy M. Barrios 《Chembiochem : a European journal of chemical biology》2013,14(13):1640-1647
Assay design is an important variable that influences the outcome of an inhibitor screen. Here, we have investigated the hypothesis that protein tyrosine phosphatase inhibitors with improved biological activity could be identified from a screen by using a biologically relevant peptide substrate, rather than traditional phosphotyrosine mimetic substrates. A 2000‐member library of drugs and drug‐like compounds was screened for inhibitors of lymphoid tyrosine phosphatase (LYP) by using both a peptide substrate (Ac‐ARLIEDNE‐pCAP‐TAREG‐NH2, peptide 1) and a small‐molecule phosphotyrosine mimetic substrate (difluoromethyl umbelliferyl phosphate, DiFMUP). The results demonstrate that compounds that inhibited enzyme activity on the peptide substrate had greater biological activity than compounds that only inhibited enzyme activity on DiFMUP. Finally, epigallocatechin‐3,5‐digallate was identified as the most potent inhibitor of lymphoid tyrosine phosphatase activity to date, with an IC50 of 50 nM and significant activity in T‐cells. Molecular docking simulations provided a first model for binding of this potent inhibitor to LYP; this will constitute the platform for ongoing lead optimization efforts. 相似文献
185.
Dr. Rhushikesh A. Kulkarni Dr. Stephanie M. Stanford Dr. Nadeem A. Vellore Dr. Divya Krishnamurthy Matthew R. Bliss Prof. Riccardo Baron Prof. Nunzio Bottini Prof. Amy M. Barrios 《ChemMedChem》2013,8(9):1561-1568
We screened a small library of thiuram disulfides for inhibition of lymphoid tyrosine phosphatase (LYP) activity. The parent thiuram disulfide, disulfiram, inhibited LYP activity in vitro and in Jurkat T cells, whereas diethyldithiocarbamate failed to inhibit LYP at the concentrations tested. Compound 13 , an N‐(2‐thioxothiazolidin‐4‐one) analogue, was found to be the most potent LYP inhibitor in this series, with an IC50 value of 3 μM . Compound 13 inhibits LYP pseudo‐irreversibly, as evidenced by the time‐dependence of inhibition, with a Ki value of 1.1 μM and a kinact value of 0.004 s?1. The inhibition of LYP by compound 13 could not be reversed significantly by incubation with glutathione or by prolonged dialysis, but could be partially reversed by incubation with dithiothreitol. Compound 13 also inhibited LYP activity in Jurkat T cells. 相似文献
186.
Dr. Kely Navakoski de Oliveira Vincent Andermark Susanne von Grafenstein Liliane A. Onambele Gregor Dahl Riccardo Rubbiani Prof. Dr. Gerhard Wolber Dr. Chiara Gabbiani Prof. Dr. Luigi Messori Prof. Dr. Aram Prokop Prof. Dr. Ingo Ott 《ChemMedChem》2013,8(2):256-264
Thioredoxin reductase (TrxR) is overexpressed in cancer cells and is therefore a putative cancer target. Inhibition of this enzyme is considered an important strategy for the development of new chemotherapeutic agents with a specific mechanism of action. Organotin compounds have been described as experimental antitumor agents, yet their mechanism of action remains largely unknown. Based on the outcome of a virtual screening study, various di‐ and tri‐n‐butyltin(IV) carboxylates were synthesized, and their biological properties were evaluated. All synthesized compounds were able to inhibit TrxR selectively within the micromolar range and showed potent antitumor activity against HT‐29 and MCF‐7 cancer cell lines. Moreover, tin(IV) organometallics were found to strongly induce apoptosis in the BJAB lymphoma cell line. Mass spectrometry and atomic absorption spectroscopy experiments revealed metal binding to proteins, and efficient cellular uptake was observed using a di‐n‐butyltin(IV) complex as an example. 相似文献
187.
Carlos R Arroyo Riccardo Frisenda Kasper Moth-Poulsen Johannes S Seldenthuis Thomas Bj?rnholm Herre SJ van der Zant 《Nanoscale research letters》2013,8(1):234
Interference effects on charge transport through an individual molecule can lead to a notable modulation and suppression on its conductance. In this letter, we report the observation of quantum interference effects occurring at room temperature in single-molecule junctions based on oligo(3)-phenylenevinylene (OPV3) derivatives, in which the central benzene ring is coupled to either para- or meta-positions. Using the break-junction technique, we find that the conductance for a single meta-OPV3 molecule wired between gold electrodes is one order of magnitude smaller than that of a para-OPV3 molecule. Theoretical calculations confirm the occurrence of constructive and destructive interference in the para- and meta-OPV3 molecules respectively, which arises from the phase difference of the transmission coefficients through the molecular orbitals. 相似文献
188.
189.
Electrically conductive fabrics were produced by deposition of a thin film of doped polypyrrole on the surface of cotton fibres. In situ oxidative chemical polymerisation were carried out in aqueous solutions of pyrrole, oxidant and doping agents, at room temperature. Polypyrrole-coated fibres were characterized by Light Microscopy, SEM, EDX, FTIR and TGA. Moreover, fabric samples were also evaluated for moisture regain, electrical resistivity, heat generation and antibacterial activity. PPy alters the combustion process of cellulose fibres that maintain the fibrous shape after heating in air. Moreover, it seems that PPy is really an antibacterial agent, apart from the oxidant or dopant used. The results highlight potential applications as technical textiles with antistatic (low electrical resistance), heat generation, hygroscopy, antibacterial and high temperature resistance properties. 相似文献
190.
Federica Destro Monica Borgatti Bruno Iafelice Riccardo Gavioli Tanja Braun Jörg Bauer Lars Böttcher Erik Jung Massimo Bocchi Roberto Guerrieri Roberto Gambari 《Journal of materials science. Materials in medicine》2010,21(9):2653-2664
The rapid increase of the applications for Lab-on-a-chip devices has attracted the interest of researchers and engineers on standard process of the electronics industry for low production costs and large scale development, necessary for disposable applications. The printed circuit board technology could be used for this purpose, in particular for the wide range of materials available. In this paper, assays on biocompatibility of materials used for Lab-on-a-chip fabrication has been carried out using two tumor cell lines growing in suspension, the human chronic myelogenous leukemia K562 cell line, able to undergo erythroid differentiation when cultured with chemical inducers, and the lymphoblastoid cell line (LCL), extensively used for screening of cytotoxic T-lymphocytes (CTLs). We have demonstrated that some materials strongly inhibit cell proliferation of both the two cell lines to an extent higher that 70–75%, but only after a prolonged exposure of 3–6 days (Copper, Gold over Nickel, Aramid fiber filled epoxy uncured, b-stage epoxy die attach film, Tesa 4985 adhesive tape, Pyralux uncured, Copper + 1-octodecanethiol). However, when experiments were performed with short incubation time (1 h), only Aramid fiber filled epoxy uncured was cytotoxic. Variation of the results concerning the other materials was appreciable when the experiments performed on two cell lines were compared together. Furthermore, the effects of the materials on erythroid differentiation and CTL-mediated LCL lysis confirmed, in most of the cases, the data obtained in cytotoxic and antiproliferative tests. 相似文献