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121.
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123.
Excited‐state deactivation channels via internal conversions in two position isomers of hydroxy‐methyl‐pyridine: a theoretical study
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Two position isomers of hydroxy‐methyl‐pyridine (3‐hydroxy‐2‐methyl‐pyridine and 2‐hydroxy‐3‐methyl‐pyridine) were studied theoretically at the BLYP level of theory in order to find mechanisms explaining the excited‐state deactivations of isomers through ring puckering and “ethylene‐like” conical intersections. The study aims also to clarify the mechanisms of the ground‐state proton transfers. Three conical intersections S0/S1 for each isomer were found, which are accessible through the 1ππ* excited states. In both isomers, there is a 1ππ* excited‐state reaction path, which leads, in a completely barrierless manner, to the one of the conical intersections S0/S1. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
124.
Understanding chicken walks on n × n grid: Hamiltonian paths,discrete dynamics,and rectifiable paths
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Arni S.R. Srinivasa Rao Fiona Tomley Damer Blake 《Mathematical Methods in the Applied Sciences》2015,38(15):3346-3358
Understanding animal movements and modeling the routes they travel can be essential in studies of pathogen transmission dynamics. Pathogen biology is also of crucial importance, defining the manner in which infectious agents are transmitted. In this article, we investigate animal movement with relevance to pathogen transmission by physical rather than airborne contact, using the domestic chicken and its protozoan parasite Eimeria as an example. We have obtained a configuration for the maximum possible distance that a chicken can walk through straight and nonoverlapping paths (defined in this paper) on square grid graphs. We have obtained preliminary results for such walks which can be practically adopted and tested as a foundation to improve understanding of nonairborne pathogen transmission. Linking individual nonoverlapping walks within a grid‐delineated area can be used to support modeling of the frequently repetitive, overlapping walks characteristic of the domestic chicken, providing a framework to model fecal deposition and subsequent parasite dissemination by fecal/host contact. We also pose an open problem on multiple walks on finite grid graphs. These results grew from biological insights and have potential applications. © 2014 The Authors. Mathematical Methods in the Applied Sciences published by John Wiley & Sons Ltd. 相似文献
125.
We start a study of various nonlinear PDEs under the effect of a modulation in time of the dispersive term. In particular in this paper we consider the modulated non-linear Schrödinger equation (NLS) in dimension 1 and 2 and the derivative NLS in dimension 1. We introduce a deterministic notion of “irregularity” for the modulation and obtain local and global results similar to those valid without modulation. In some situations, we show how the irregularity of the modulation improves the well–posedness theory of the equations. We develop two different approaches to the analysis of the effects of the modulation. A first approach is based on novel estimates for the regularizing effect of the modulated dispersion on the non-linear term using the theory of controlled paths. A second approach is an extension of a Strichartz estimated first obtained by Debussche and Tsutsumi in the case of the Brownian modulation for the quintic NLS. 相似文献
126.
Using the ideas of Keller, Maslov introduced in the mid-1960's an index for Lagrangian loops, whose definition was clarified by Arnold. Leray extended Arnold results by defining an index depending on two paths of Lagrangian planes with transversal endpoints. We show that the combinatorial and topological properties of Leray's index suffice to recover all Lagrangian and symplectic intersection indices commonly used in symplectic geometry and its applications to Hamiltonian and quantum mechanics. As a by-product we obtain a new simple formula for the Hörmander index, and a definition of the Conley–Zehnder index for symplectic paths with arbitrary endpoints. Our definition leads to a formula for the Conley–Zehnder index of a product of two paths. 相似文献
127.
Peter Friz 《Journal of Functional Analysis》2009,256(10):3236-3256
The Wong-Zakai theorem asserts that ODEs driven by “reasonable” (e.g. piecewise linear) approximations of Brownian motion converge to the corresponding Stratonovich stochastic differential equation. With the aid of rough path analysis, we study “non-reasonable” approximations and go beyond a well-known criterion of [Ikeda, Watanabe, North Holland, 1989] in the sense that our result applies to perturbations on all levels, exhibiting additional drift terms involving any iterated Lie brackets of the driving vector fields. In particular, this applies to the approximations by McShane ('72) and Sussmann ('91). Our approach is not restricted to Brownian driving signals. At last, these ideas can be used to prove optimality of certain rough path estimates. 相似文献
128.
In this paper we present a new combinatorial class enumerated by Catalan numbers. More precisely, we establish a bijection between the set of partitions π1π2?πn of [n] such that πi+1−πi≤1 for all i=,1,2…,n−1, and the set of Dyck paths of semilength n. Moreover, we find an explicit formula for the generating function for the number of partitions π1π2?πn of [n] such that either πi+?−πi≤1 for all i=1,2,…,n−?, or πi+1−πi≤m for all i=1,2,…,n−1. 相似文献
129.
This paper deals with the problem of locating path-shaped facilities of unrestricted length on networks. We consider as objective functions measures conceptually related to the variability of the distribution of the distances from the demand points to a facility. We study the following problems: locating a path which minimizes the range, that is, the difference between the maximum and the minimum distance from the vertices of the network to a facility, and locating a path which minimizes a convex combination of the maximum and the minimum distance from the vertices of the network to a facility, also known in decision theory as the Hurwicz criterion. We show that these problems are NP-hard on general networks. For the discrete versions of these problems on trees, we provide a linear time algorithm for each objective function, and we show how our analysis can be extended also to the continuous case. 相似文献
130.
An algebraic approach to finding all edge-weighted-colored paths within a weighted colored multidigraph is developed. Generally, the adjacency matrix represents a simple digraph and determines all paths between any two vertices, and is not readily extendable to colored multidigraphs. To bridge the gap, a conversion function is proposed to transform the original problem of searching edge-colored paths in a colored multidigraph to a standard problem of finding paths in a simple digraph. Moreover, edge weights can be used to represent some preference attribute. Its potentially wide realm of applicability is illustrated by a case study: status quo analysis in the graph model for conflict resolution. The explicit matrix function is more convenient than other graphical representations for computer implementation and for adapting to other applications. Additionally, the algebraic approach reveals the relationship between a colored multidigraph and a simple digraph, thereby providing new insights into algebraic graph theory. 相似文献