Charge transport in a polypeptide chain

Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance, and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations and successfully explains such action at a distance. Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002     

Nd(Fe,Si)11Cx化合物的全电子计算(x=0,2)

采用基于第一原理的全势能线性缀加平面波加局域轨道((L)APW lo)方法对Nd(Fe,Si)11Cx化合物(x=0,2)的电子结构进行了计算,得到了化合物态密度和磁矩等信息.计算结果表明NdFe9Si2化合物中Si原子主要与4b和32i位Fe原子产生杂化,导致Fe原子磁矩减小.NdFe9Si2C2化合物C原子使32i位Fe原子磁矩进一步降低,同时减弱了Si原子的影响,使得4b位Fe原子磁矩增大.     

A novel and efficient synthesis of porphine

meso-Tetra(n-hexyloxycarbonyl)porphyrin was found to be converted into porphine, the mother compound of porphyrins, in a 77% yield when heated in aqueous sulfuric acid at 180 °C over 30 min under an inert atmosphere. The observation demonstrates that the substituted porphyrin serves as a novel and useful precursor for porphine.     

猜想M(2k,k+1)=3k-1+[(k-1)/2]的反例

Brualdi与Jung在[1]中研究了一类具有固定线和k的n×n矩阵上的最大跳跃数M(n,k),并提出猜想M(2k, k + 1) = 3k - 1 + [(k-1)/2].本文给出了这一猜想的两个反例．     

Inequalities for the Moments and Distribution of the Ladder Height of a Random Walk

We obtain upper bounds for the tail distribution of the first nonnegative sum of a random walk and for the moments of the overshoot over an arbitrary nonnegative level if the expectation of jumps is positive and close to zero. In addition, we find an estimate for the expectation of the first ladder epoch.     

Large set of P3‐decompositions

Let G=(V(G),E(G)) be a graph. A (n,G, λ)‐GD is a partition of the edges of λK_n into subgraphs (G‐blocks), each of which is isomorphic to G. The (n,G,λ)‐GD is named as graph design for G or G‐decomposition. The large set of (n,G,λ)‐GD is denoted by (n,G,λ)‐LGD. In this work, we obtain the existence spectrum of (n,P₃,λ)‐LGD. © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 151–159, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10008     

Collisional excitation of Na-Rydberg atoms

The scattering of heavy ion with a multilevel Rydberg atom in the presence of an electromagnetic field is studied. The interaction of Rydberg atom and the e.m field is explored using non-perturbative quasi-energy technique. Although the results are presented for selected excitations but in actual calculations we have included many levels of the atom. The effect of various parameters are shown on collisional excitation process. As an illustration detailed calculations are performed for the inelastic proton-Na Rydberg atom collision accompanied by the transfer of photons and the effects of dressing due to the field are considered. The emphasis of the present work is on collision induced transitions especially the case that involves change of orbital as well as principal quantum number. Received 26 December 2001 / Received in final form 8 April 2002 Published online 19 July 2002     

V20+离子1s23d-1s2nf的跃迁能和振子强

用全实加关联方法计算了类锂V20+离子1s23d-1s2nf的跃迁能和偶极振子强度.依据量子亏损理论, 确定了1s2nf系列的量子数亏损,用这些作为能量的缓变函数的量子亏损,实现对该Rydberg系列任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与量子亏损理论相结合,得到在电离域附近束缚态间的偶极跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将V20+离子的这一重要光谱特性的理论预言外推到整个能域.