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Piotr Piecuch Stanis?aw A. KucharskiKarol Kowalski Monika Musia? 《Computer Physics Communications》2002,149(2):71-96
The recently proposed renormalized (R) and completely renormalized (CR) coupled-cluster (CC) methods of the CCSD[T] and CCSD(T) types have been implemented using recursively generated intermediates and fast matrix multiplication routines. The details of this implementation, including the complete set of equations that have been used in writing efficient computer codes, memory requirements, and typical CPU timings, are discussed. The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) computer codes and similar codes for the standard CC methods, including the LCCD, CCD, CCSD, CCSD[T], and CCSD(T) approaches, have been incorporated into the gamess package. Information about the main features of this new set of CC programs is provided. 相似文献
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Mariusz Trytek Jan Fiedurek Katarzyna Polska Stanisław Radzki 《Catalysis Letters》2005,105(1-2):119-126
A photoexcited porphyrin system has been found to be an efficient catalyst for D-limonene biotransformation. The catalyst showed high selectivity in hydroxylation of D-limonene. The best catalyst for limonene biotransformation was 5,10,15,20-Tetraphenylporphyrin (H2TPP), which gave the highest accumulation of carvone and an unknown product with a verbenone-like mass spectrum. The highest
conversion yield of these products was favoured at 1:2 molar ratio of H2TPP to limonene. Some factors affecting the biotransformation yield were also investigated. Maximal yield of carvone was obtained
in the medium containing 90% of the substrate, within the period of 18–36 h. Mechanism involved in limonene biotransformation
catalysed by H2TPP is also discussed. 相似文献
15.
Teresa Mikołajczyk Stanisław Rabiej Magdalena Olejnik Wiesława Urbaniak‐Domagała 《应用聚合物科学杂志》2007,104(1):339-344
The strength properties of fibers made from polyimideamide (PIA) nanocomposite were investigated and the effect of the presence of MMT in the fiber‐forming polymer on the porous structure and supermolecular structure of fibers was analyzed. It was found that lower strength properties (tenacity, elongation at break) of PIA nanocomposite fibers, as compared with those ones of fibers without montmorillonite (MMT), are connected with a lower deformability of the polymer during drawing stage and the collapse of MMT galleries, confirmed by WAXS investigations. This results in the formation of agglomerates that are weakly connected with the fiber‐forming polymer. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 104: 339–344, 2007 相似文献
16.
Stanisław Kucharski Dariusz Jarząbek 《Metallurgical and Materials Transactions A》2014,45(11):4997-5008
A study of the dependence of nanoindentation pile-up patterns on the indentation load and crystallographic orientation is presented. Three different orientations—(001), (011), and (111)—of single crystal copper were investigated. Experiments were conducted on a CSM ultra-nanoindentation tester using a Berkovich tip. The topographic images were obtained using an atomic force microscope. The evolution of pile-up patterns with different applied loads was observed. The results show that for applied loads equal to 0.45 mN and smaller the pile-up patterns do not depend on the crystallographic orientation of the indented surface; instead, they depend on the tip’s geometry. On the other hand, in the case of indentation loads bigger than 2 mN, pile-up patterns on the surfaces of (001)-, (011)-, and (111)-oriented single crystals have fourfold, twofold, and sixfold (or threefold) symmetry, respectively. An intermediate state was also reported. Furthermore, a detailed analysis of residual impressions with maximal applied loads equal to 2 mN and bigger reveals that both pile-up and sink-in patterns are present. 相似文献
17.
Elastohydrodynamic lubrication and finite configuration changes in reciprocating elastomeric seals 总被引:1,自引:0,他引:1
A computational framework has been developed for a fully coupled analysis of elastohydrodynamic lubrication and finite deformations of elastomeric reciprocating seals in hydraulic actuators. The relevant formulation is provided, which consistently treats finite configuration changes of the seal modelled as a hyperelastic (Mooney-Rivlin) solid. The steady-state hydrodynamic lubrication is modelled using the classical Reynolds equation. Coupling of the solid and fluid parts is fully accounted for, including friction due to shear stresses in the lubricant film. Detailed results of finite element simulations are provided for two benchmark problems of O-ring and rectangular rod seals in a wide range of process parameters. 相似文献
18.
Investigation of Serine‐Proteinase‐Catalyzed Peptide Splicing in Analogues of Sunflower Trypsin Inhibitor 1 (SFTI‐1) 下载免费PDF全文
Natalia Karna Dr. Anna Łęgowska Dr. Stanisław Malicki Dr. Dawid Dębowski Przemysław Golik Agata Gitlin Dr. Przemysław Grudnik Dr. Benedykt Wladyka Dr. Krzysztof Brzozowski Dr. Grzegorz Dubin Prof. Krzysztof Rolka 《Chembiochem : a European journal of chemical biology》2015,16(14):2036-2045
Serine‐proteinase‐catalyzed peptide splicing was demonstrated in analogues of the trypsin inhibitor SFTI‐1: both single peptides and two‐peptide chains (C‐ and N‐terminal peptide chains linked by a disulfide bridge). In the second series, peptide splicing with catalytic amount of proteinase was observed only when formation of acyl–enzyme intermediate was preceded by hydrolysis of the substrate Lys–Ser peptide bond. Here we demonstrate that with an equimolar amount of the proteinase, splicing occurs in all the two‐peptide‐chain analogues. This conclusion was supported by high resolution crystal structures of selected analogues in complex with trypsin. We showed that the process followed a direct transpeptidation mechanism. Thus, the acyl–enzyme intermediate was formed and was immediately used for a new peptide bond formation; products associated with the hydrolysis of the acyl–enzyme were not observed. The peptide splicing was sequence‐ not structure‐specific. 相似文献
19.
Hydrogasification reaction of chars produced from two rank coals was investigated in temperature up to 1173 K and pressure up to 8 MPa. The reactivity of the lignite Szczerców char has been found to be slightly higher than of the subbituminous coal Janina char produced at the same conditions. A high value of the char reactivity was observed to certain carbon conversion, above which a sharp drop takes place. It has been shown that to achieve proper carbon conversion the hydrogasification reaction must proceed at temperature above 1200 K. Based on the active centres theory the kinetic equations of the hydrogasification process were developed and the kinetic constants at the maximum reaction rate evaluated for the analyzed chars. 相似文献
20.
Michał Tadeusiewicz Stanisław Hałgas 《International Journal of Circuit Theory and Applications》2010,38(3):275-290
The paper offers an efficient method for simulation of multiple catastrophic faults in linear AC circuits. The faulty elements are either open circuits or short circuits. The method exploits the well‐known Householder formula in matrix theory to find the node voltages deviations due to the perturbations of some circuit elements. The main achievement of the paper is a systematic method for performing the simulation of all combinations of the multiple catastrophic faults. The method includes two new procedures enabling us to find very efficiently the node impedance matrix of the nominal circuit and inverses of some matrices corresponding to different fault combinations. The procedures are the crucial point of this approach and make it very efficient. Consequently, the amount of the computing power needed to carry out all the simulations is significantly reduced. Numerical examples illustrating the proposed approach are provided. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献