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51.
We study systematically an extended Bose-Hubbard model on the triangular lattice by means of a meanfield method based on the Gutzwiller ansatz. Pair hopping terms are explicitly included and a three-body constraint is applied. The zero-temperature phase diagram and a variety of quantum phase transitions are investigated in great detail. In particular, we show the existence and the stability of the pair supersolid phase. 相似文献
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Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations 下载免费PDF全文
Formation and dissociation mechanisms of C-C+ base pairs in acidic and alkaline environments are investigated, employing ab initio quantum chemical calculations. Our calculations suggest that, in an acidic environment, a cytosine monomer is first protonated and then dimerized with an unprotonated cytosine monomer to form a C-C+ base pair; in an alkaline environment, a protonated cytosine dimer is first unprotonated and then dissociated into two cytosine monomers. In addition, the force for detaching a C-C+ base pair was found to be inversely proportional to the distance between the two cytosine monomers. These results provide a microscopic mechanism to qualitatively explain the experimentally observed reversible formation and dissociation of i-motifs. 相似文献
53.
基于延拓结构和Hirota双线性方法研究了广义的变系数耦合非线性Schrdinger方程.首先导出了3组新的变系数可积耦合非线性Schrdinger方程及其线性谱问题(Lax对),然后利用Hirota双线性方法给出了它们的单、双向量孤子解.这些向量孤子解在光孤子通讯中有重要的应用. 相似文献
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《Journal of Coordination Chemistry》2012,65(18):1719-1726
Three new 2,2′-diamino-4,4′-bithiazole (DABTZ) lead(II) complexes were synthesized and characterized by elemental analyses, IR-, 1H-NMR-, and 13C-NMR-spectroscopy. The single crystal X-ray structural analysis of [Pb(DABTZ)(μ-SCN)(μ-NO3)] n shows the complex to be a 1D chain polymer as a result of sequential thiocyanate and nitrate bridging. The Pb atoms are seven-coordinated by two nitrogen atoms of the 2,2′-diamino-4,4′-bithiazole, three nitrate and two thiocyanate ligands. The arrangement of the 2,2′-diamino-4,4′-bithiazole, nitrate and thiocyanate ligands does not suggest a gap in the coordination around the PbII ion, caused by a stereo-active lone pair of electrons on lead(II) where the coordination around the lead atoms is the less common holodirected. 相似文献
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Empirical potential structure refinements have been made to recent high-energy x-ray diffraction data, providing molecular models of deeply supercooled water. The average O-O coordination number is found to drop from 5.13 at 293?K to 4.85 at 244?K, within 3.5?Å. Triplet O-O-O bond angle distributions reveal a broad peak centred at 96.4° at 293?K which shifts to 100.0° at 244?K, indicative of the local geometry becoming increasingly tetrahedral with decreasing temperature. However, although the number of non-bonded interstitial molecules between the first and second shells is depleted upon cooling, the number of interstitial molecules forming triplets that are embedded within the hydrogen bonded tetrahedral network at θOOO?=?53°, remains constant. This is consistent with previous observations of an invariant O-O coordination number with temperature (4.24 out to 3.3?Å) and corresponds to non-bonded molecules positioned at close to half the ideal tetrahedral angle. Both -O-O-O- and hydrogen-bonded -O-H-O- ring length distributions show increases in 6 and 7-membered rings upon supercooling. This is concomitant with a shift and increase in intensity of peaks at r4 ~8.7?Å and r5 ~10.8?Å in the oxygen-oxygen pair distribution function, which in the models correspond to correlations between adjacent and next-nearest-neighbour hydrogen-bonded rings. 相似文献
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Yu Liu 《数学学报(英文版)》2019,35(8):1334-1356
In the previous article “Hearts of twin cotorsion pairs on exact categories. J. Algebra, 394, 245–284 (2013)”, we introduced the notion o 相似文献
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