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排序方式: 共有84条查询结果,搜索用时 31 毫秒
1.
Gašper Jaklič Jernej Kozak Marjeta Krajnc Vito Vitrih Emil Žagar 《Numerical Algorithms》2007,45(1-4):49-60
In this paper, three-pencil lattices on triangulations are studied. The explicit representation of a lattice, based upon barycentric
coordinates, enables us to construct lattice points in a simple and numerically stable way. Further, this representation carries
over to triangulations in a natural way. The construction is based upon group action of S
3 on triangle vertices, and it is shown that the number of degrees of freedom is equal to the number of vertices of the triangulation.
相似文献
2.
Rare‐Earth‐Metal Coordination Polymers: Syntheses and Crystal Structures of Three New Glutarates, [Pr2(Glu)3(H2O)4] · 10.5H2O, [Pr(Glu)(H2O)2]Cl, and [Er(Glu)(GluH)(H2O)2] The new rare‐earth dicarboxylates [Pr2(Glu)3(H2O)4] · 10.5H2O ( 1 ), [Pr(Glu)(H2O)2]Cl ( 2 ) and [Er(Glu)(GluH)(H2O)2] ( 3 ) were obtained from the reactions of glutaric acid with PrCl3·6H2O and Er(OH)3, respectively. The crystal structures were determined by single‐crystal X‐ray diffraction. [Pr2(Glu)3(H2O)4] · 10,5H2O crystallizes in the orthorhombic space group Pnma (no. 62) with a = 871.7(4), b = 3105.0(9), c = 1308.3(9) pm and Z = 4. The crystals of [Pr(Glu)(H2O)2]Cl are monoclinic (I2/a; no. 15) with a = 786.2(1), b = 1527.6(2) c = 801.2(1) pm, β = 99.78(1)° and Z = 4. [Er(Glu)(GluH)(H2O)2] crystallizes in the monoclinic space group P21/a (no. 14) with lattice parameters of a = 882.4(1), b = 1375.3(2), c = 1267.4(2) pm, β = 107.13(1)° and Z = 4. The rare‐earth cations have the coordination numbers 10 ( 1 ), 8 + 1 ( 2 ) and 9 ( 3 ). The individual polyhedra are connected to chains and further to sheets in 1 and 2 and to double chains in 3 . Only in the water‐rich compound 1 there are channels that contain crystal water molecules. It, therefore, has a considerably lower density than 2 and 3 . 相似文献
3.
The saponification of ethyl acetate was measured by conductimetry at different temperatures within a batch reactor. A new mathematical model for obtaining concentration profiles from conductivity was presented and used for reaction‐kinetics' determination. The Arrhenius parameters (A, Ea) showed good agreement with the previously published values. Basic transition‐state theory was used for obtaining the Gibbs energy (ΔG?), the enthalpy (ΔH?), and the entropy (ΔS?) of activation. The low enthalpy of activation and negative entropy of activation were consistent with a reaction pathway when forming a transition‐state complex. The suggested mechanism involves OH?, acting as a general base for removing proton from one of the hydroxide hydrating water, placed directly between it and the ester. The nucleophile from the water then attacks at the electrophilic C of the ester, breaking the π bond, and creating a tetrahedral intermediate. © 2012 Wiley Periodicals, Inc. Int J Chem Kinet 44: 692–698, 2012 This article was published online on 24 January 2012. An error was subsequently identified. This notice is included in the online and print versions to indicate that both have been corrected on 16 July 2012. 相似文献
4.
Nika Melnyk Iñigo Iribarren Dr. Eric Mates-Torres Dr. Cristina Trujillo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(58):e202201570
It is clear that the field of organocatalysis is continuously expanding during the last decades. With increasing computational capacity and new techniques, computational methods have provided a more economic approach to explore different chemical systems. This review offers a broad yet concise overview of current state-of-the-art studies that have employed novel strategies for catalyst design. The evolution of the all different theoretical approaches most commonly used within organocatalysis is discussed, from the traditional approach, manual-driven, to the most recent one, machine-driven. 相似文献
5.
6.
Summary With the described instrumental set-up the element specificity could be enhanced considerably so that the method now represents an effective tool in the analysis of complex samples with very varying concentrations of compounds. The simple differentiation between a real signal and an interference can increase the confidence in the analytical results. The noise reduction improvements provide an easier signal processing.
Mikrowellen-induziertes Plasma als GC-Detektor mit sehr hoher Element-Spezifität
Zusammenfassung Mit dem beschriebenen Geräteaufbau konnte die Elementspezifität wesentlich verbessert werden, so daß er einen wirkungsvollen Beitrag zur Untersuchung komplexer Proben darstellt, deren Gehalt an Substanzen sehr unterschiedlich sein kann. Die einfache Unterscheidungsmöglichkeit zwischen echtem und Interferenzsignal kann analytische Ergebnisse absichern. Die rauschverringernden Verbesserungen erleichtern die Signalverarbeitung.相似文献
7.
8.
Gašper Jakli? Jernej Kozak Marjeta Krajnc Emil ?agar 《Journal of Computational and Applied Mathematics》2010,233(7):1704-164
In this paper, (d+1)-pencil lattices on simplicial partitions in Rd are studied. The barycentric approach naturally extends the lattice from a simplex to a simplicial partition, providing a continuous piecewise polynomial interpolant over the extended lattice. The number of degrees of freedom is equal to the number of vertices of the simplicial partition. The constructive proof of this fact leads to an efficient computer algorithm for the design of a lattice. 相似文献
9.
Simon Smolders Tom Willhammar Andra Krajnc Kadir Sentosun Michael T. Wharmby Kirill A. Lomachenko Sara Bals Gregor Mali Maarten B. J. Roeffaers Dirk E. DeVos Bart Bueken 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(27):9258-9263
While titanium‐based metal–organic frameworks (MOFs) have been widely studied for their (photo)catalytic potential, only a few TiIV MOFs have been reported owing to the high reactivity of the employed titanium precursors. The synthesis of COK‐47 is now presented, the first Ti carboxylate MOF based on sheets of TiIVO6 octahedra, which can be synthesized with a range of different linkers. COK‐47 can be synthesized as an inherently defective nanoparticulate material, rendering it a highly efficient catalyst for the oxidation of thiophenes. Its structure was determined by continuous rotation electron diffraction and studied in depth by X‐ray total scattering, EXAFS, and solid‐state NMR. Furthermore, its photoactivity was investigated by electron paramagnetic resonance and demonstrated by catalytic photodegradation of rhodamine 6G. 相似文献
10.
Yann K. Petit Christian Leypold Nika Mahne Elonore Mourad Lukas Schafzahl Christian Slugovc Sergey M. Borisov Stefan A. Freunberger 《Angewandte Chemie (International ed. in English)》2019,58(20):6535-6539
Singlet oxygen (1O2) causes a major fraction of the parasitic chemistry during the cycling of non‐aqueous alkali metal‐O2 batteries and also contributes to interfacial reactivity of transition‐metal oxide intercalation compounds. We introduce DABCOnium, the mono alkylated form of 1,4‐diazabicyclo[2.2.2]octane (DABCO), as an efficient 1O2 quencher with an unusually high oxidative stability of ca. 4.2 V vs. Li/Li+. Previous quenchers are strongly Lewis basic amines with too low oxidative stability. DABCOnium is an ionic liquid, non‐volatile, highly soluble in the electrolyte, stable against superoxide and peroxide, and compatible with lithium metal. The electrochemical stability covers the required range for metal–O2 batteries and greatly reduces 1O2 related parasitic chemistry as demonstrated for the Li–O2 cell. 相似文献