Effect of substituents (NH2, OH, F) on structures and stability of lithofluorosilylenoids

Isomeric structures and energies of three kinds of lithofluorosilylenoids, R₂SiLiF (R = NH₂, OH, F) were studied using theab initio molecular orbital theory. The calculations show that thermal stability of the three-membered ring structures of these three kinds of silylenoids decreases in the order of substituents NH₂ > OH > F because of the conjugation between NH₂, OH or F and Si atom. The interaction of substituents R with Li atom makes R₂SiLiF have a structure with two Li-A-Si-F (A = N, O, F) four-membered rings, which is the most stable of the isomers of each of three kinds of silylenoids and whose stability decreases in the order of substituents F > OH > NH₂. Inductive effect of substituents influences the thermal stability of the linear structure of silylenoids.     

高效液相色谱手性流动相添加剂法拆分酪氨酸甲酯对映体

分别将β-环糊精、羟丙基-β-环糊精作为手性流动相添加剂，研究了酪氨酸甲酯对映体在反相HPLC系统中的拆分，考察了流动相种类、pH和手性流动相添加剂浓度对手性拆分的影响，建立了β-环糊精手性流动相添加剂法拆分酪氨酸甲酯对映体的方法。     

Structures, stabilities, and electronic and optical properties of c(58) fullerene isomers, ions, and metallofullerenes.

The 1205 classical isomers of fullerene C58, as well as one quasi-fullerene C58 isomer with a heptagonal ring (labeled as Cs:hept) have been investigated by the quantum chemical methods PM3, HCTH/3-21G, and B3LYP/6-31G(d). Isomer C3v:0001, which has the lowest number of adjacent pentagons, is predicted to be the most stable isomer, but the quasi-fullerene isomer Cs:hept is only 2.50 kcal mol-1 higher in energy. Systematic investigations of the electronic properties of C3v:0001 and Cs:hept find that the C3v:0001 isomer has high vertical electron affinity (3.19 eV). The nucleus-independent chemical shifts (NICS) value at the center of Cs:hept (-5.1 ppm) is more negative than that of C60 (-2.8 ppm). The NICS value at the center of the heptagonal ring in Cs:hept (-2.5 ppm) indicates weakly aromatic character. In contrast, the C58(6-) and C58(8-) ions of the C3v:0001 and Cs:hept geometries possess large aromatic character, with NICS values between -14.0 and -26.2 ppm. To clarify the thermodynamic stabilities of C58 isomers at different temperatures, the entropy contributions are taken into account on the basis of the Gibbs energy at the B3LYP/6-31G(d) level. The C3v:0001 isomer prevails in a wide range of temperatures, and the Cs:hept isomer is also an important component around 2800 K. The IR spectra of C58 isomers are simulated to facilitate experimental identification of different isomers. In addition, the electronic spectra and the second-order hyperpolarizabilities are predicted by ZINDO and the sum-over-states model. The static second-order hyperpolarizability of the C3v:0001 isomer is 96.5 % larger than that of C60, and its second-order hyperpolarizabilities at external field frequencies are at least nine times larger than those of C60.     

Predictions of moiré excitons in twisted two-dimensional organic–inorganic halide perovskites

Recent breakthrough in synthesizing arbitrary vertical heterostructures of Ruddlesden–Popper (RP) perovskites opens doors to myriad quantum optoelectronic applications. However, it is not clear whether moiré excitons and flat bands can be formed in such heterostructures. Here, we predict from first principles that twisted homobilayers of RP perovskite, MA₂PbI₄, can host moiré excitons and yield flat energy bands. The moiré excitons exhibit unique and hybridized characteristics with electrons confined in a single layer of a striped distribution while holes localized in both layers. Nearly flat valence bands can be formed in the bilayers with relatively large twist angles, thanks to the presence of hydrogen bonds that strengthen the interlayer coupling. External pressures can further increase the interlayer coupling, yielding more localized moiré excitons and flatter valence bands. Finally, electrostatic gating is predicted to tune the degree of hybridization, energy, position and localization of moiré excitons in twisted MA₂PbI₄ bilayers.

Excitonic states in twisted MA₂PbI₄ bilayers were calculated by first-principles calculations.     

Sufficient Maximum Principle for Stochastic Optimal Control Problems with General Delays

Journal of Optimization Theory and Applications - This paper is to establish a sufficient maximum principle for one kind of stochastic optimal control problem with three types of delays: a discrete...     

Full-wave analysis of waveguide-to-microstrip transitions for millimeter wave applications

A full-wave solution is presented for the waveguide to microstrip transition. The exact Green's function of the transition is used in a moment method procedure. The behavior of the microstrip transition to a rectangular waveguide is studied with respect to the critical dimensions of the microstrip width, length and backshort location. The convergence characteristics of the full wave analysis method are investigated, along with the current distribution and the input impedance. Results given for the return loss is compared with measurements.     

The distribution of 4-full numbers

Let Q(x) denote the number of 4-full numbers not exceeding x. It is well known that $$Q(x) = \sum\limits_{j = 4}^7 {r_j x^{1/j} + R(x)}$$ where $$r_j = \mathop {res}\limits_{s = 1/j} (F(s)/s), F(s) = \mathop \prod \limits_P \left( {1 + \frac{{p^{ - 4s} }}{{1 - p^{ - s} }}} \right)$$ and R(x) is the remainder. This paper proves that $$R(x) \ll x^{3626/35461 + \varepsilon }$$ where ε is any positive number.     

云数据中心时延优化的数据放置方法

针对云数据中心数据获取效率低和服务器资源浪费问题,为优化云平台的数据访问和资源利用,文中提出了一种时延优化的云数据中心数据放置（LOP）方法。文中首先分析了云平台的性能,建立了云平台的资源利用和数据获取时间模型。然后基于非支配排序算法NSGA-Ⅲ实现了全局最优的数据放置策略,对数据资源进行合理部署,有效利用服务器的资源,提高了数据获取的效率。最后通过CloudSim仿真平台,对提出的数据放置方法进行了仿真和对比实验。实验结果表明,LOP方法能明显提高云服务器的资源利用率,缩短任务的数据获取时间。