纳米团簇B92的密度泛函理论研究

利用密度泛函理论(DFT)研究了一种新颖的准球形纳米团簇B92.经过结构优化和频率分析,这一准球形笼状团簇的直径为0.968 nm,其结构满足Eoustani提出的"Aufbau principle".团簇B92的平均结合能、能隙(HOMO-LUMO gap)、垂直电离势(VIP)及垂直电子亲和势(VEA)分别为5.28 eV,1.19 eV,5.47eV及2.45 eV.计算所得到的红外谱(IR)上有一个明显的峰在895 Cm-1处.此谱将有助于从实验上确定本文所提出的团簇B92的结构,团簇B92的电荷分布表明,其有望成为未来纳米电子学中的一种电容器,另外,作为比较,本文也给出了其他一些笼状硼团簇的性质.     

“(Diphosphine)Nickel”‐Catalyzed Negishi Cross‐Coupling: An Experimental and Theoretical Study

The use of a strongly donating “(bis‐dialkylphosphine)Ni” fragment promotes the catalytic coupling of a large range of ArCl and ArZnCl derivatives under mild conditions. Stoichiometric mechanistic investigations and DFT calculations prove that a Ni⁰/Ni^II cycle is operative in this system.     

Analysis of a Cahn–Hilliard–Brinkman model for tumour growth with chemotaxis

Phase field models recently gained a lot of interest in the context of tumour growth models. Typically Darcy-type flow models are coupled to Cahn–Hilliard equations. However, often Stokes or Brinkman flows are more appropriate flow models. We introduce and mathematically analyse a new Cahn–Hilliard–Brinkman model for tumour growth allowing for chemotaxis. Outflow boundary conditions are considered in order not to influence tumour growth by artificial boundary conditions. Existence of global-in-time weak solutions is shown in a very general setting.     

Eigenvalue problems in Orlicz–Sobolev spaces for rapidly growing operators in divergence form

Eigenvalue problems involving the p-Laplacian and rapidly growing operators in divergence form are studied in an Orlicz–Sobolev setting. An asymptotic analysis of these problems leads to a full characterization of the spectrum of an exponential type perturbation of the Laplace operator.     

Positive clustered layered solutions for the Gierer-Meinhardt system

We consider the stationary Gierer-Meinhardt system in a ball of RN:

     

Comparative study of degree-based molecular descriptors of cyclodextrins through M-polynomial and NM-polynomial

Cyclodextrins are natural oligosaccharides used to increase the solubility of drugs. It has numerous applications in drug discovery, food storage and other fields. Loftsson et al. explained about applications of Cyclodextrins(CDs) in administrating the drugs through various ways. Jansook et al. has given insights into the structure, physicochemical properties and pharmaceutical applications of CDs. In the present work, cyclodextrin and its derivatives such as α, β, γ CDs are studied for which various degree and neighborhood degree-based topological indices are computed through M-polynomial and NM-polynomial respectively and the comparison of the indices for all three types of cyclodextrins are presented which are of great importance in QSPR/QSAR studies.     

Non-overlapping Common Substrings Allowing Mutations

This paper studies several combinatorial problems arising from finding the conserved genes of two genomes (i.e., the entire DNA of two species). The input is a collection of n maximal common substrings of the two genomes. The problem is to find, based on different criteria, a subset of such common substrings with maximum total length. The most basic criterion requires that the common substrings selected have the same ordering in the two genomes and they do not overlap among themselves in either genome. To capture mutations (transpositions and reversals) between the genomes, we do not insist the substrings selected to have the same ordering. Conceptually, we allow one ordering to go through some mutations to become the other ordering. If arbitrary mutations are allowed, the problem of finding a maximum-length, non-overlapping subset of substrings is found to be NP-hard. However, arbitrary mutations probably overmodel the problem and are likely to find more noise than conserved genes. We consider two criteria that attempt to model sparse and non-overlapping mutations. We show that both can be solved in polynomial time using dynamic programming.      

Robust pole placement controller design in LMI region for uncertain and disturbed switched systems

This paper concerns the state feedback control for continuous-time, disturbed and uncertain linear switched systems with arbitrary switching rules. The main result of this work consists in getting a LMI (Linear Matrix Inequalities) condition guaranteeing a robust pole placement according to some desired specifications. Then, external disturbance attenuation with a fixed rate according to the H_∞ criterion is ensured. This is obtained thanks to the existence of a common quadratic Lyapunov function for all sub-systems. Finally, an academic example illustrates the efficiency of the developed approach.     

Modeling intercalation through the sandwich‐type interactions between benzene and 14 polyaromatic molecules: DFT and ab initio results

We use second order Moller Plesset perturbation theory and several density functional theory methods to calculate the counterpoise corrected electronic interaction energies between benzene and a series of polyaromatic molecules. These systems serve as a simple model for DNA intercalation. We show that addition of nitrogen atoms to the polyaromatic molecules always increases sandwich‐type interactions, and that, of the density functional theory methods studied, only SVWN can mimic the interaction energies and optimal separations obtained with perturbation theory. SVWN reproduces the optimal molecular distances obtained with perturbation theory very well, and often comes within less than 10% of the interaction energy. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Global stability of a discrete virus dynamics model with Holling type‐II infection function

In this paper, we propose a discrete virus dynamics model with Holling type‐II infection function. By constructing Lyapunov function, we prove that if , then the infection‐free equilibrium is globally asymptotically stable; whereas if , then sufficient conditions are established for global stability of the infection equilibrium. Our results generalize some known results studied by other researchers. Copyright © 2015 John Wiley & Sons, Ltd.