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排序方式: 共有5189条查询结果,搜索用时 31 毫秒
91.
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
92.
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
93.
Toshio Kimura Yoshikatu Okada Takashi Yamaguchi Yuzo Shimada Kazuaki Utsumi 《The Journal of Adhesion》1994,47(1):179-190
Bondability and interfacial reaction between dielectric and insulator layers have been examined to obtain a basic understanding of bonding mechanisms. Lead-containing complex perovskite was used as a dielectric material. Two kinds of glass-ceramics were used as insulator material; lead borosilicate glass containing Al2O3 (insulator A) and the same containing Al2O3 and MgO (insulator B). Dielectric and insulator layers did not bond when insulator A was used. When insulator B was used, however, strong bonding was achieved between the two layers by firing the powder compacts at temperatures between 800° and 1000°C. Addition of MgO to lead borosilicate glass increased the thermal expansion coefficient to that of the dielectric and enhanced the formation of reaction layers, resulting in good bonding. Two reaction layers were identified. The main reaction products were enstatite and bredigite for one layer contacting the dielectric, and enstatite and a compound with the same diffraction pattern as that of faujasite for the other layers contacting insulator B. 相似文献
94.
Michiko Kusunoki Kyoko Yonemitsu Yukichi Sasaki Yukio Kubo 《Journal of the American Ceramic Society》1993,76(3):763-765
Zirconia (ZrO2 ) particles (average diameter, 30 nm) were observed in an in situ heating experiment up to 1200°C using a 400-kV high-resolution electron microscope. Thermal vibration of atoms on a (001) surface plane was observed at 1100°C. At 1200°C, grain growth and sintering phenomena were recorded on a videotape, showing (100) lattice planes migrating on a surface of a particle. Direct observation of the sintering process on a lattice level was accomplished for the first time. 相似文献
95.
Praphan?Pinsirodom Yomi?Watanabe Toshihiro?Nagao Akio?Sugihara Takashi?Kobayashi Yuji?ShimadaEmail author 《Journal of the American Oil Chemists' Society》2004,81(6):543-547
Production of MAG by a lipase-catalyzed reaction is known to be effective at low temperature. This phenomenon can be explained
by assuming that synthesized MAG are excluded from the reaction system because MAG, which have low m.p., are solidified at
low temperatures. Consequently, MAG are efficiently accumulated and do not serve as the precursor of DAG. If this hypothesis
is correct, the critical temperature for MAG production, defined as the highest temperature at which DAG synthesis is repressed,
should depend on the m.p. of the MAG. Esterification of FFA with glycerol using Candida rugosa, Rhizopus oryzae, and Penicillium camembertii lipases produced MAG efficiently at low temperatures. However, Candida lipase showed very low esterification activity at high temperatures (>20°C), and Rhizopus lipase produced not only MAG but also DAG even at low temperatures. Meanwhile, P. camembertii lipase catalyzed synthesis of MAG only from FFA and glycerol at low temperatures, although the enzyme catalyzed synthesis
of DAG from MAG in addition to synthesis of MAG at high temperatures. We thus studied the effect of temperature on esterification
of C10−C18 FFA with glycerol using Penicillium lipase as a catalyst and determined the critical temperatures for production of MAG. The critical temperature for production
of each MAG showed a linear correlation with m.p. of the MAG, which supported the hypothesis. In addition, because the m.p.
of MAG are estimated from that of the constituent FA, the optimal temperature for production of MAG can be predicted from
the m.p. of the FFA used as a substrate. 相似文献
96.
Noboru Hashimoto Yasushi Sawada Takashi Bando Hiroyoshi Yoden Shigehito Deki 《Journal of the American Ceramic Society》1991,74(6):1282-1286
AIN powder was synthesized from aluminum polynuclear complexes. Basic aluminum chloride and basic aluminum lactate were used as the aluminum polynuclear complexes. These starting materials and glucose were dissolved in water and mixed homogeneously. AIN powder was obtained by calcining after drying and precalcining at 800°C under nitrogen gas flow. Then excess carbon was removed by firing in air. Nitridation in the system was investigated and compared with that in the alumina–carbon black system. It was found that in our reaction system nitridation began and proceeded at lower calcination temperatures above 1200°C than in the alumina–carbon black system. Using aluminum polynuclear complexes, AIN was synthesized through the nitridation of γ-alumina and produced in a very fine and sharp particle size distribution. 相似文献
97.
This paper presents a new maritime lifesaving multiple-effect solar still design where several extended wicks feed seawater to their evaporating areas by capillary force, and the resulting water vapor diffuses and condenses on facing wicks with the condensate flowing through the wicks into storage bags. A theoretical analysis showed that a temperature drop through diffusion layers between evaporating and condensing wicks slowly increases in the main evaporating areas and rapidly near salt depositions whereas the evaporation rate decreases slowly in the main area and rapidly near salt depositions. These changes are caused by increases in salt concentrations and resulting boiling point elevation. With steady-state transfer analysis, the proposed still is predicted to produce about 15 kg m −2d−1 fresh water on a sunny day of 22 MJm−2d−1 solar radiation, showing a potential to be a maritime lifesaving desalinator. 相似文献
98.
Uphill transport of ammonium ions through a membrane with sulfonic acid groups were investigated with pH-controllers which keep the solution at a constant pH. A membrane with sulfonic acid groups was prepared by casting an aqueous solution containing poly(styrenesulfonic acid) and poly(vinyl alcohol) on a glass plate. When a membrane with one side alkaline and the other acidic was fixed as a diaphragm in a cell, ammonium ions were transported from the alkaline side to the acidic side through the membrane against the concentration gradient of the adjacent solutions. Uphill transport of ammonium ions with pH-controllers was more efficient than without, thus keeping the pH difference between both sides of the membrane constant, which is a driving force for the uphill transport. Furthermore, the effect of pH of the acidic side on the uphill transport was investigated and the mechanism of the pH-controlled uphill transport is discussed. 相似文献
99.
Because of their unique structures and properties, π-conjugated polymers have attracted the attention of scientists and engineers. The authors have studied the synthesis of two kinds of π-conjugated poly(aromatic acetylene)s, i.e. poly(arylacetylene)s and poly(aryleneethynylene)s with the aim of obtaining new polymers having novel functions or higher performances. This review mainly concerns the authors' results, as follows: first, we describe the synthesis and properties of achiral poly(arylacetylene)s, containing trimethylsilyl groups, oligodimethylsiloxanyl groups, dendritic groups, and glavinoxyl groups, for application as oxygen permselective membrane materials. Their self-membrane-forming abilities and high oxygen permeabilities are presented. Second, the synthesis by asymmetric-induced polymerization of chiral poly(arylacetylene)s having both a main-chain chirality and chiral pendant groups and their application as optical resolution membranes are described. Third, two new synthetic methods for preparing chiral helical poly(phenylacetylene)s without the coexistence of any other chiral moieties are presented. One is helix-sense-selective addition polymerization and the other is in situ removal of chiral pendant groups from membranes of poly(arylacetylene)s that also contain a main-chain chirality. The chiral helical poly(arylacetylene)s were tested as optical resolution membranes. The chiral and achiral poly(arylacetylene)s were synthesized by addition polymerization using metathesis catalysts or rhodium complexes. Finally, the synthesis of regiospecific poly(aryleneethynylene)s bearing stable radicals by the polycondensation of bromoethynylanthracene derivatives using a Pd(0) complex is described. The magnetization and the static magnetic susceptibility of the polyradicals are explained. 相似文献
100.
Hidehiko Kobayashi Kenichi Shimosaka Miki Saitoh Takashi Mitamura 《Journal of the American Ceramic Society》1993,76(9):2389-2392
We investigated the conditions for low-temperature synthesis of ZrC fine powder from ZrO2 –Mg–CH4 . The synthesis utilizes a thermite-type reaction, with Mg as the reducing agent, and a reaction between Mg and CH4 gas as a carbon source. The Mg/ZrO2 molar ratio as well as the heating rate were varied. Because C can be continuously fed into the reaction group by the cyclic reaction of Mg through the formation and decomposition of Mg2 C3 (2Mg + 3CH4 → Mg2 C3 + 6H2 → 2Mg + 3C), a molar ratio of 2.2 for Mg/ZrO2 was sufficient for the synthesis of single-phase ZrC. ZrC powders were synthesized under the following conditions: Mg/ZrO2 molar ratio = 2.2, heating rate = 20°C/min, and temperature maintained at 750°C for 30 min. The amount of reaction heat produced in the reduction reaction of ZrO2 by Mg depended on the Mg/ZrO2 molar ratio, specifically, the amount of ZrO2 contained. Moreover, the cyclic reaction of Mg-Mg2 C3 –Mg was influenced by the amount of reaction heat described above and by the heating rate. The ZrC fine powder showed little aggregation and high dispersibility. 相似文献