Monochromatic k-edge-connection colorings of graphs

A path in an edge-colored graph $G$ is called monochromatic if any two edges on the path have the same color. For $k\ge 2$, an edge-colored graph $G$ is said to be monochromatic $k$-edge-connected if every two distinct vertices of $G$ are connected by at least $k$ edge-disjoint monochromatic paths, and $G$ is said to be uniformly monochromatic $k$-edge-connected if every two distinct vertices are connected by at least $k$ edge-disjoint monochromatic paths such that all edges of these $k$ paths are colored with a same color. We use $m{c}_k\left(G\right)$ and $um{c}_k\left(G\right)$ to denote the maximum number of colors that ensures $G$ to be monochromatic $k$-edge-connected and, respectively, $G$ to be uniformly monochromatic $k$-edge-connected. In this paper, we first conjecture that for any $k$-edge-connected graph $G$, $m{c}_k\left(G\right)=e\left(G\right)-e\left(H\right)+\lfloor \frac{k}{2}\rfloor$, where $H$ is a minimum $k$-edge-connected spanning subgraph of $G$. We verify the conjecture for $k=2$. We also prove the conjecture for $G=K_{k+1}$ and $G=K_{k,n}$ with $n\ge k\ge 3$. When $G$ is a minimal $k$-edge-connected graph, we give an upper bound of $m{c}_k\left(G\right)$, i.e., $m{c}_k\left(G\right)\le k-1$. For the uniformly monochromatic $k$-edge-connectivity, we prove that for all $k$, $um{c}_k\left(G\right)=e\left(G\right)-e\left(H\right)+1$, where $H$ is a minimum $k$-edge-connected spanning subgraph of $G$.     

Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces

ABSTRACT

The theory of calculus of variations is a mathematical tool which is widely used in different scientific areas in particular in physics and chemistry. This theory is strongly related with optimisation. In fact the former seeks to optimise an integral related with some physical magnitude over some space to an extremum by varying a function of the coordinates. On the other hand, reaction paths and potential energy surfaces, in particular their stationary points, are the basis of many chemical theories, in particular reactions rate theories. We present a review where it is gathered together the variational nature of many types of reaction paths: steepest descent, Newton trajectories, artificial force induced reaction (AFIR) paths, gradient extremals, and gentlest ascent dynamics (GAD) curves. The variational basis permits to select the best optimisation technique in order to locate important theoretical objects on a potential energy surface.     

The space of lines in cyclic covers of projective space

Take positive integers m, n and d. Let Y be an m-fold cyclic cover of ${\mathbb{P}}^n$ ramified over a general hypersurface $X\subset P^n$ of degree md. In this paper we study the space $F(Y)$ of lines in Y and show that it is smooth of dimension $2(n-1)-d(m-1)$ if $md>2n-3$ and $2(n-1)-d(m-1)\ge 0$. When $2(n-1)=d(m-1)$, our result gives a formula on the number of m-contact order lines of X (see Definition 1.2).     

Local inverse inelastic mean free path at interface

We calculated a local inverse inelastic mean free path (local-IIMFP) for electrons crossing a medium–medium interface, considering various incident electron energies, crossing angles and combinations of materials. We used an extension of a classical dielectric model developed by Li and co-workers for an electron crossing a surface (interface vacuum-medium). Moreover, the integration over the distance of the local-IIMFP allows to obtain the interface excitation parameter (or IEP) characterizing the change in excitation probability for an electron crossing an interface once caused by the presence of the interface in comparison with an electron for which only volume excitations are considered. We perform these calculations for angles between 0° and 80°, for electron energies between 500 and 2500 eV and for various pairs of materials, as Al/In for its academic interest or Au/Si and SiO₂/Si for their technological importance. Small but not negligible variations of the local-IIMFP and the IEP were observed for metal–metal or metal–semiconductor interfaces, while quite significant variations are obtained when one of the materials is a insulator.     

Symmetry calculation for molecules and transition states

The symmetry of molecules and transition states of elementary reactions is an essential property with important implications for computational chemistry. The automated identification of symmetry by computers is a very useful tool for many applications, but often relies on the availability of three‐dimensional coordinates of the atoms in the molecule and hence becomes less useful when these coordinates are a priori unavailable. This article presents a new algorithm that identifies symmetry of molecules and transition states based on an augmented graph representation of the corresponding structures, in which both topology and the presence of stereocenters are accounted for. The automorphism group order of the graph associated with the molecule or transition state is used as a starting point. A novel concept of label‐stereoisomers, that is, stereoisomers that arise after labeling homomorph substituents in the original molecule so that they become distinguishable, is introduced and used to obtain the symmetry number. The algorithm is characterized by its generic nature and avoids the use of heuristic rules that would limit the applicability. The calculated symmetry numbers are in agreement with expected values for a large and diverse set of structures, ranging from asymmetric, small molecules such as fluorochlorobromomethane to highly symmetric structures found in drug discovery assays. The new algorithm opens up new possibilities for the fast screening of the degree of symmetry of large sets of molecules. © 2014 Wiley Periodicals, Inc.     

计算化学在正丁醚制备实验教学中的应用*

正丁醚的制备是重要的大学有机化学实验,为提高学生对该实验所涉及的反应机理和关键操作要点的深入了解,采用Gaussian计算软件对正丁醇在酸催化下和无催化剂下的反应体系进行了研究,重点考察了酸催化下反应的主、副反应方向的反应机理。结果表明无催化剂下,正丁醇在常压液相下几乎不能发生反应;在酸催化下,正丁醇发生取代反应生成醚的反应路径是优势反应通道;酸催化下正丁醇的取代和消除反应速率常数均随温度增加而迅速增大,但消除反应的反应速率随温度增加更快,温度超过420 K消除反应将变得很明显,综合考虑,制备正丁醚的反应温度应控制在130~140 ℃之间较为合适。利用计算化学以图、表和动图等形式直观、动态、量化地解释了正丁醇成醚和成烯反应的竞争,该结果有助于更好地控制该反应体系,可用作实验教材的补充内容。     

Leaf‐Critical and Leaf‐Stable Graphs

The minimum leaf number ml(G) of a connected graph G is defined as the minimum number of leaves of the spanning trees of G if G is not hamiltonian and 1 if G is hamiltonian. We study nonhamiltonian graphs with the property for each or for each . These graphs will be called ‐leaf‐critical and l‐leaf‐stable, respectively. It is far from obvious whether such graphs exist; for example, the existence of 3‐leaf‐critical graphs (that turn out to be the so‐called hypotraceable graphs) was an open problem until 1975. We show that l‐leaf‐stable and l‐leaf‐critical graphs exist for every integer , moreover for n sufficiently large, planar l‐leaf‐stable and l‐leaf‐critical graphs exist on n vertices. We also characterize 2‐fragments of leaf‐critical graphs generalizing a lemma of Thomassen. As an application of some of the leaf‐critical graphs constructed, we settle an open problem of Gargano et al. concerning spanning spiders. We also explore connections with a family of graphs introduced by Grünbaum in correspondence with the problem of finding graphs without concurrent longest paths.     

Topological Minors of Cover Graphs and Dimension

We show that posets of bounded height whose cover graphs exclude a fixed graph as a topological minor have bounded dimension. This result was already proven by Walczak. However, our argument is entirely combinatorial and does not rely on structural decomposition theorems. Given a poset with large dimension but bounded height, we directly find a large clique subdivision in its cover graph. Therefore, our proof is accessible to readers not familiar with topological graph theory, and it allows us to provide explicit upper bounds on the dimension. With the introduced tools we show a second result that is supporting a conjectured generalization of the previous result. We prove that ‐free posets whose cover graphs exclude a fixed graph as a topological minor contain only standard examples of size bounded in terms of k.     

Rough path properties for local time of symmetric α stable process

In this paper, we first prove that the local time associated with symmetric $\alpha$-stable processes is of bounded $p$-variation for any $p>\frac{2}{\alpha ?1}$ partly based on Barlow’s estimation of the modulus of the local time of such processes.  The fact that the local time is of bounded $p$-variation for any $p>\frac{2}{\alpha ?1}$ enables us to define the integral of the local time ${\int }_{?\infty }^{\infty }{?}_{?}^{\alpha ?1}f\left(x\right)d_x{L}_t^x$ as a Young integral for less smooth functions being of bounded $q$-variation with $1\le q<\frac{2}{3?\alpha }$. When $q\ge \frac{2}{3?\alpha }$, Young’s integration theory is no longer applicable. However, rough path theory is useful in this case. The main purpose of this paper is to establish a rough path theory for the integration with respect to the local times of symmetric $\alpha$-stable processes for $\frac{2}{3?\alpha }\le q<4$.