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191.
Héctor Novoa de Armas Norbert M. Blaton Oswald M. Peeters Camiel J. De Ranter Margarita Suárez Estael Ochoa Yamila Verdecia Esperanza Salfrán 《Journal of chemical crystallography》2000,30(3):189-194
The synthesis and structural characterization of two 5-Arylidene derivatives of Meldrum's acid (2,2-dimethyl-1,3-dioxane-4,6-dione) are described: 5-(4-Nitrobenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3a), and 5-(4-Methoxybenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3b). The structure of 3a was refined to R1 = 0.0421 for 2148 reflections (with I > 2 (I)). Crystal data for 3a: C13H11NO6, orthorhombic, space group Pbca, a = 16.008(3), b = 6.137(1), c = 25.281(5) Å, V = 2483.6(8) Å3, Z = 8. The structure of 3b was refined to R1 = 0.0496 for 4681 reflections (with I > 2(I)). Crystal data for 3b: C14H14O5, triclinic, space group P1, a = 9.131(2), b = 9.922(2), c = 14.490(3)Å, = 85.076(6), = 84.80(3), = 89.37(2)°,V = 1302.4(5) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The molecules in the crystal are held together, in both compounds, by van der Waals forces and C—H···O hydrogen bond interactions. 相似文献
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Chiral 1-phosphonodienes bearing a bicyclic (R,R)-1,3,2-dioxaphospholane or a (R,R)-1,3,2-diazaphospholidine auxiliary are potent dienes for asymmetric hetero Diels-Alder reactions. Their reactivity towards model nitroso and azodicarboxylate dienophiles has been studied by means of theoretical chemistry at the B3LYP/6-31G∗∗ level. This model, taking solvent effects into account, allowed us to identify parameters governing the stereoselectivity of this reaction. Our study emphasizes a synergy effect when increasing the steric hindrance of substituents of both partners. This led us to predict high levels of diastereoselectivity for one diene. Accordingly, we have hereby illustrated a convenient and original synthesis of this diene and its cycloadditions with commercially available nitroso and azodicarboxylate dienophiles. 相似文献
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A compact diode laser operating around 1.5 μm was used to measure cavity enhanced absorption spectra of hot water molecules
and OH radicals in radiative environments under atmospheric conditions. Spectra of air were measured in an oven at temperatures
ranging from 300 K to 1500 K. These spectra contained rovibrational lines from water and OH. The water spectra were compared
to simulations from the HITRAN and HITEMP databases. Furthermore, spectra were recorded in the flame of a flat methane/air
burner and in an oxyacetylene flame produced by a welding torch. The results show that cavity enhanced absorption spectroscopy
provides a sensitive method for rapid monitoring of species in radiative environments.
Received: 22 February 2001 / Revised version: 23 April 2001 / Published online: 7 June 2001 相似文献
197.
I F A Vis R de Koster K J Roodbergen L W P Peeters 《The Journal of the Operational Research Society》2001,52(4):409-417
This paper describes the development of a minimum flow algorithm to determine the number of automated guided vehicles (AGVs) required at a semi-automated container terminal. At such a terminal the containers are transported by AGVs from the quay cranes to the automated stacking cranes and vice versa. A model and a strongly polynomial time algorithm are developed to solve the case in which containers are available for transport at known time instants. 相似文献
198.
Andoni Ugartemendia Kristien Peeters Dr. Piero Ferrari Dr. Abel de Cózar Prof. Jose M. Mercero Prof. Ewald Janssens Dr. Elisa Jimenez-Izal 《Chemphyschem》2021,22(15):1603-1610
The vulnerability towards CO poisoning is a major drawback affecting the efficiency and long-term performance of platinum catalysts in fuel cells. In the present work, by a combination of density functional theory calculations and mass spectrometry experiments, we test and explain the promotional effect of Ge on Pt catalysts with higher resistance to deactivation via CO poisoning. A thorough exploration of the configurational space of gas-phase Ptn+ and GePtn−1+ (n=5–9) clusters using global minima search techniques and the subsequent electronic structure analysis reveals that germanium doping reduces the binding strength between Pt and CO by hindering the 2π-back-donation. Importantly, the clusters remain catalytically active towards H2 dissociation. The ability of Ge to weaken the Pt−CO interaction was confirmed by mass spectrometry experiments. Ge can be a promising alloying agent to tune the selectivity and improve the durability of Pt particles, thus opening the way to novel catalytic alternatives for fuel cells. 相似文献
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