Theoretical study of molecular conduction: I. Effective Green's function based on perturbation theory

There have been many experimental and theoretical studies on molecular conduction, as it is a fundamental parameter in the study of molecular‐scale electronics. We have investigated the features of molecular conduction using a Green's function method, which has often been used to solve problems in quantum transport and is also effective in elucidating electron transport in molecules. We have obtained the novel effective Green's functions, including the first‐order energy corrections, by accommodating the self‐energy of the electrodes as perturbation terms. Although these approximate Green's functions only provide information on the first‐order energy corrections, they can involve the elementary properties of molecular conduction. We propose a scheme for the analysis of the relations between molecular orbitals and their roles in molecular conduction and present analytical calculations for normal and cyclic polyenes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

非理想状态下的塔板理论模型

 在过程中 ,将流动相看成是由许多连续的塔板组成 ,每一塔板的高度与固定相塔板的高度相同。初始浓度的溶质被认为全部集中在流动相的第一塔板中 ;溶质在流动相和固定相之间动态分布。由于动力学因素的影响 ,当流动相流过一个塔板距离时 ,溶质不能够迅速地从固定相释放到流动相中 ,因此溶质在流动相和固定相中的分布浓度受到两个因素即反映系统热力学性质的分配系数P和反映系统动力学性质的释放概率因子α的影响。这一过程被认为是非理想状态下的过程。     

关于两两NQD列的若干极限性质

本文讨论了两两ＮＱＤ列的Ｍａｒｃｉｎｋｉｅｗｉｃｚ型弱大数律及Ｊａｍｉｓｏｎ型加权和的强稳定性，指出了两两ＮＱＤ列与独立列的一个本质性区别，从而提出了解决两两ＮＱＤ旬几乎处处收敛和完全收敛的一种方式。     

On a class of dependent Sparre Andersen risk models and a bailout application

In this paper a one-dimensional surplus process is considered with a certain Sparre Andersen type dependence structure under general interclaim times distribution and correlated phase-type claim sizes. The Laplace transform of the time to ruin under such a model is obtained as the solution of a fixed-point problem, under both the zero-delayed and the delayed cases. An efficient algorithm for solving the fixed-point problem is derived together with bounds that illustrate the quality of the approximation. A two-dimensional risk model is analyzed under a bailout type strategy with both fixed and variable costs and a dependence structure of the proposed type. Numerical examples and ideas for future research are presented at the end of the paper.     

Reverse fragment based drug discovery approach via simple estimation of fragment contributions

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Perfect controlled joint remote state preparation independent of entanglement degree of the quantum channel

We construct a quantum circuit to produce a task-oriented partially entangled state and use it as the quantum channel for controlled joint remote state preparation. Unlike most previous works, where the parameters of the quantum channel are given to the receiver who can accomplish the task only probabilistically by consuming auxiliary resource, operation and measurement, here we give them to the supervisor. Thanks to the knowledge of the task-oriented quantum channel parameters, the supervisor can carry out proper complete projective measurement, which, combined with the feed-forward technique adapted by the preparers, not only much economizes (simplifies) the receiver's resource (operation) but also yields unit total success probability. Notably, such apparent perfection does not depend on the entanglement degree of the shared quantum channel. Our protocol is within the reach of current quantum technologies.     

Synthesis and Biological Activity of Ferrocenyl and Ruthenocenyl Analogues of Etoposide: Discovery of a Novel Dual Inhibitor of Topoisomerase II Activity and Tubulin Polymerization

Two series of the ferrocenyl and ruthenocenyl analogues of etoposide bearing 1,2,3-triazolyl or aminoalkyl linker were synthesized and evaluated for their cytotoxic properties, influence on the cell cycle, ability to induce tubulin polymerization, and inhibition of topoisomerase II activity. We found that the replacement of the etoposide carbohydrate moiety with a metallocenyl group led to organometallic conjugates exhibiting differentiated antiproliferative activity. Biological studies demonstrated that two ferrocenylalkylamino conjugates were notably more active than etoposide, with submicromolar or low-micromolar IC₅₀ values towards SW620, etoposide-resistant SW620E, and methotrexate-resistant SW620M cancer cell lines. Moreover, the simplest ferrocenylmethylamino conjugate exerted dual inhibitory action against tubulin polymerization and topoisomerase II activity while other studied compounds affected only topoisomerase II activity.     

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In this paper, for a kind of risk models with heavy-tailed and delayed claims, we derive the asymptotics of the infinite-time ruin probability and the uniform asymptotics of the finite-time ruin probability. The numerical simulation results are also presented. The results of theoretical analysis and numerical simulation show that the influence of the delay for the claim payment is nearly negligible to the ruin probability when the initial capital and running-time are all large.