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991.
992.
Xavier L��pez Pere Mir�� Jorge J. Carb�� Antonio Rodr��guez-Fortea Carles Bo Josep M. Poblet 《Theoretical chemistry accounts》2011,128(4-6):393-404
Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree?CFock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory?Cbased studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant. 相似文献
993.
994.
Bo Deng 《Journal of Differential Equations》2011,250(6):2940-2957
For a class of circuit models for neurons, it has been shown that the transmembrane electrical potentials in spike bursts have an inverse correlation with the intra-cellular energy conversion: the fewer spikes per burst the more energetic each spike is. Here we demonstrate that as the per-spike energy goes down to zero, a universal constant to the bifurcation of spike-bursts emerges in a similar way as Feigenbaum's constant does to the period-doubling bifurcation to chaos generation, and the new universal constant is the first natural number 1. 相似文献
995.
Visible‐Light‐Induced Trifluoromethylation of Isonitrile‐Substituted Methylenecyclopropanes: Facile Access to 6‐(Trifluoromethyl)‐7,8‐Dihydrobenzo[k]phenanthridine Derivatives
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Yu‐Chao Yuan Hou‐Lu Liu Xu‐Bo Hu Prof. Dr. Yin Wei Prof. Dr. Min Shi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(37):13059-13063
A new visible‐light‐induced trifluoromethylation of isonitrile‐substituted methylenecyclopropanes is developed. A range of substituted 6‐(trifluoromethyl)‐7,8‐dihydrobenzo[k]phenanthridine derivatives are readily furnished by this newly developed tandem reaction with moderate to good yields. This reaction allows the direct formation of two six‐membered rings and three new C?C bonds, including the C?CF3 bond, under visible light irradiation. 相似文献
996.
Dr. Pere Miró Dr. Bess Vlaisavljevich Dr. Adria Gil Dr. Peter C. Burns Dr. May Nyman Dr. Carles Bo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(25):8571-8578
A wide range of uranyl–peroxide nanocapsules have been synthesized using very simple reactants in basic media; however, little is known about the process to form these species. We have performed a density functional theory study of the speciation of the uranyl ions under different experimental conditions and explored the formation of dimeric species via a ligand exchange mechanism. We shed some light onto the importance of the excess of peroxide and alkali counterions as a thermodynamic driving force towards the formation of larger uranyl–peroxide species. 相似文献
997.
Xiu‐Ying Wang Long Xu Rui‐Bin Liu Shu‐Qin Liu Wen‐Bo Yang Prof. Dr. Jian‐Jun Zhang 《无机化学与普通化学杂志》2012,638(6):1006-1011
A rigid imidazolate/sulfonate functionalized ligand, 6‐(4‐sulfonatopheny)imidazo[4, 5‐f]isoindole‐5, 7‐dione (SPID) was designed and used for assembling reactions with Mn2+ and Cu2+ ions. Two 2D frameworks compounds, [Mn(H‐1SPID)2(DMAC)2] ( 1 ) and [Cu(H‐2SPID)(H2O)2] · 0.7DMAC · 0.3H2O ( 2 ) (DMAC = N,N‐dimethylacetamide) were obtained. Single crystal X‐ray analyses show that 1 has a 2D (4, 4)‐net based on 4‐connected Mn2+ nodes and μ2‐coordinated H‐1SPID spacers, whereas compound 2 has a 2D (6, 3)‐net built of 3‐connected Cu2+ nodes and μ3‐coordinated H‐2SPID spacers. Additionally, the thermal behavior of 1 and 2 is presented. 相似文献
998.
999.
Fei Lu Mengzhen Wang Na Li Prof. Bo Tang 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(21):6422-6434
As an emerging class of inorganic metal oxides, organically functionalized polyoxometalates (POMs) or POM-based nanohybrids have been demonstrated promising potential for the inhibition of various cancer types by the virtue of their diversity in structures and significantly reduced toxicity. This contribution summarizes the latest achievement of POM-based nanomaterials in cancer diagnosis and various therapeutics to put forward our fundamental viewpoints on the design principles of modified POMs based on their application. In addition, major challenges and perspectives in this field are also discussed. We expect that this review will provide a valuable and systematic reference for the further development of POM-based nanomaterials. 相似文献