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71.
Momoji Kubo Tsuguo Kubota Changho Jung Minako Ando Satoshi Sakahara Kenji Yajima Kotaro Seki Rodion Belosludov Akira Endou Seiichi Takami Akira Miyamoto 《Catalysis Today》2004,89(4):479-493
Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review. 相似文献
72.
Changho Jung Hideyuki Tsuboi Michihisa Koyama Momoji Kubo Ewa Broclawik Akira Miyamoto 《Catalysis Today》2006,111(3-4):322-327
CO adsorption over Pd4 and Pt4 cluster supported by c-ZrO2(1 1 1) and CeO2(1 1 1) catalyst systems was investigated using periodic density functional method in order to clarify the support effect on CO activation. We found that the support increases the CO activation for bridge and three-fold sites but decreases for the atop site. Moreover, it was found that the support changes the site preference for the CO adsorption. Bridge site on both the Pt4/c-ZrO2 and Pt4/CeO2 show larger CO adsorption energies than those on the other sites while the atop site is energetically preferable on isolated Pt4 cluster. c-ZrO2 supported Pd shows the largest CO activation with large charge transfer from the catalyst to the CO molecule. This reveals that ZrO2 supported Pd can be a good catalyst for CO activation because of its higher probability to the three-fold site CO adsorption. We also found that positively charged M4 clusters on the support keep their strong electron-donating properties and have enough charge density to contribute to the activation of an adsorbed CO molecule by a charge transfer. 相似文献
73.
Case-based context ontology construction using fuzzy set theory for personalized service in a smart home environment 总被引:1,自引:1,他引:0
Mye Sohn Sunghwan Jeong Hyun Jung Lee 《Soft Computing - A Fusion of Foundations, Methodologies and Applications》2014,18(9):1715-1728
To provide context-based personalized services utilizing smart appliances in a smart home environment, we propose a framework for PersonAlized Service disCovery Using FuZZY-based CBR and Context Ontology (PASCUZZY). Basically, the PASCUZZY framework is implemented on case-based context ontology. To generate and manage the case instances on the case-based context ontology, we adopt the fuzzy set theory to transpose numerical-type context data sensed from the surrounding environment. The context is transposed to linguistic-type context instances on the context ontology. In addition, to formalize and manage the context and services as multi-attributed data, the context ontology was developed reflecting the structure of cases borrowed from case-based reasoning. Furthermore, we propose adaptation methods to adjust the generic fuzzy membership functions depending on the inhabitants’ context. It is performed by modifying the values of the membership number and/or modifying the numbers of the linguistic terms that are based on the inhabitants’ context to affect the membership numbers. The adapted membership functions return the personalized degree of memberships depending on the specialized context of a specific fuzzy variable. Inevitably, the number of cases on the case-based context ontology will be increased from time to time. We apply Ward’s method not only to reduce the search effort via a hierarchical clustering on the case-based context ontology but also to find the most similar service as a solution to the new context. To verify the superiority of the PASCUZZY framework, we perform two kinds of evaluations. First, we evaluate the effectiveness of the adaptation of the fuzzy membership functions. Second, we verify the effectiveness of the application of a clustering method to the case instances of the case-based context ontology to identify the most similar service. Results of the experiment verified the effectiveness and superiority of the PASCUZZY framework. 相似文献
74.
Tae Oan Ahn Chang Kee Kim Byung Kyu Kim Han Mo Jeong Jung Do Huh 《Polymer Engineering and Science》1990,30(6):341-349
Binary blends of ethylene vinyl alcohol copolymers, containing 62 (EVOH-62) and 71 (EVOH-71) mole percent vinyl alcohols, with nylons (nylon-6, nylon-6/12, and nylon-12) have been prepared from melt mixing in a twin screw compounding machine. Morphological, thermal, rheological, and mechanical properties were determined. EVOH-62/nylon-6 and EVOH-71/nylon-6 blends showed homogeneous phase morphologies in the nylon-6-rich region, and fine phase separations (c.a. 2 × 10?7 m) in the EVOH-rich region. Melting point depression, positive deviations in viscosity and flexural modulus, and negative deviation in impact strength from the simple additive rule were generally observed. And the results were possibly interpreted in terms of compatibility and increased nylon/EVOH interactions over the nylon/nylon interactions. On the contrary, clean phase separations in large domains were observed from EVOH-71/nylon-6/12 and EVOH-71 /nylon-12 blends. Fibrillation was also obtained from EVOH rich blends. Probably due to the incompatible nature of these blends, yield at low rate of shear and a mechanical property drop were also observed. 相似文献
75.
Hong-Gi Lee Jung Youn Lee Kyung-Duk Kim Hoon Kang 《International Journal of Control, Automation and Systems》2014,12(5):1124-1130
Unlike the continuous-time case, algebraic necessary and sufficient conditions for a single output discrete-time system to be state equivalent to a nonlinear observer canonical form have been found and are easier to verify for those who are not accustomed to differential geometry. The geometric conditions look very different from the algebraic conditions. In this paper, we show direct equivalence of the geometric conditions and the algebraic conditions in order to enhance the understanding of the geometric conditions. 相似文献
76.
Polymer gel electrolytes were prepared by thermal crosslinking reaction of a series of acrylic end‐capped poly(ethylene glycol) and poly(propylene glycol) [P(EG‐co‐PG)] having various geometries and molecular weights. Acrylic end‐capped prepolymers were prepared by the esterification of low molecular weight (Mn: 1900–5000) P(EG‐co‐PG) with acrylic acid. The linear increase in the ionic conductivity of polymer gel electrolyte films was observed with increasing temperature. The increase in the conductivity was also monitored by increasing the molecular weight of precursor polymer. Nanocomposite electrolytes were prepared by the addition of 5 wt % of organically modified layered silicate (montmorillonite) into the gel polymer electrolytes. The enhancement of the ionic conductivity as well as mechanical properties was observed in the nanocomposite systems. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 91: 894–899, 2004 相似文献
77.
An increase in the depolymerization of chitosan was found with an increased concentration of sodium perborate. Acetic anhydride was added to reacetylated chitosan in a molar ratio per gulcosamine unit, and the amide I band of IR spectra changed with the addition of acetic anhydride. Sixteen chitosans with various molecular weights (MWs) and degrees of deacetylation (DODs) were prepared. X‐ray diffraction patterns indicated their amorphous and partially crystalline states. Increases in the chitosan MW and DOD increased the tensile strength (TS). TS of the chitosan films ranged from 22 to 61 MPa. However, the elongation (E) of chitosan films did not show any difference with MW. TS of chitosan films decreased with the reacetylation process. However, E of chitosan films was not dependent on DOD. The water vapor permeabilities (WVPs) of the chitosan films without a plasticizer were between 0.155 and 0.214 ng m/m2 s Pa. As the chitosan MW increased, the chitosan film WVP increased, but the values were not significantly different. Moreover, the WVP values were not different from low DOD to high DOD. © 2003 Wiley Periodicals, Inc. J Appl Polym Sci 89: 3476–3484, 2003 相似文献
78.
The kinetic model for the mass polymerization has been developed for a commercial scale mass polymerizer, which shows an anomalous polymerization rate behavior. Non-equilibrium of the refluxed monomer between monomer and polymer phase was proposed to account for this anomaly. Monomer conversion and polymer average molecular weights can be predicted with this mathematical model. The developed model has been successful in simulating a commercial mass polymerizer of 60 m3 size for the optimization of production recipe with respect to the productivity and quality of polyvinyl chloride (PVC). 相似文献
79.
Changyong Choi Su Young Chae Tai‐Hyoung Kim Jung Keon Kweon Chong Su Cho Mi‐Kyeong Jang Jae‐Woon Nah 《应用聚合物科学杂志》2006,99(6):3520-3527
Diblock copolymers with different poly(ε‐caprolactone) (PCL) block lengths were synthesized by ring‐opening polymerization of ε‐caprolactone in the presence of monomethoxy poly(ethylene glycol) (mPEG‐OH, MW 2000) as initiator. The self‐aggregation behaviors and microscopic characteristics of the diblock copolymer self‐aggregates, prepared by the diafiltration method, were investigated by using 1H NMR, dynamic light scattering (DLS), and fluorescence spectroscopy. The PEG–PCL block copolymers formed the self‐aggregate in an aqueous environment by intra‐ and/or intermolecular association between hydrophobic PCL chains. The critical aggregation concentrations of the block copolymer self‐aggregate became lower with increasing hydrophobic PCL block length. On the other hand, reverse trends of mean hydrodynamic diameters were measured by DLS owing to the increasing bulkiness of the hydrophobic chains and hydrophobic interaction between the PCL microdomains. The partition equilibrium constants (Kv) of pyrene, measured by fluorescence spectroscopy, revealed that the inner core hydrophobicity of the nanoparticles increased with increasing PCL chain length. The aggregation number of PCL chain per one hydrophobic microdomain, investigated by the fluorescence quenching method using cetylpyridinium chloride as a quencher, revealed that 4–20 block copolymer chains were needed to form a hydrophobic microdomain, depending on PCL block length. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 99: 3520–3527, 2006 相似文献
80.
Ji Hoon Yang Min Hyung Yum Eun Jung Kim Myeung Hoi Kwon Cheol Woong Yang Ha-Jin Song Yong-Wan Jin 《Carbon》2006,44(11):2219-2223
Nitrogen molecules have been encapsulated into the central hollows of vertically aligned carbon nitride (CN) multiwalled nanofibers by dc plasma-enhanced chemical vapor deposition with C2H2, NH3, and N2 gases on a Ni/TiN/Si(1 0 0) substrate at 650 °C. X-ray photoelectron spectroscopy and near-edge X-ray absorption fine structure spectra showed the existence of nitrogen molecules in CN nanofibers. Elemental mapping images with electron energy loss spectroscopy of the CN nanofiber and catalyst metal, and optical emission spectroscopy spectra of the plasma showed the distribution of nitrogen atoms and molecules in the CN nanofiber, catalyst metal, and gaseous precursor, respectively. These studies showed that atomic nitrogen diffused into the catalytic metal particle because of the concentration gradient and then saturated at the bottom of the particle. Saturated nitrogen atom participated in the formation of the CN nanofiber wall but most of nitrogen was trapped in the central hollow of the nanofiber as molecules. 相似文献