Découverte par ordinateur en théorie des graphes

Le système AutoGraphiX -- Fonctions d'AutoGraphiX -- La recherche à voisinage variable -- Invariants disponibles dans AutoGraphiX -- Recherche automatique de conjectures -- Applications -- Étude de l'indice de Randié -- Étude de l'énergie d'un graphe -- Étude de l'index d'arbres avec contraintes de coloration -- Recherche d'arbres H-palindromiques -- Résultats et développemtns envisagés -- Conjectures de Graffiti réfutées -- Conjectures obtenues -- Recherche analytique de conjectures -- Définition automatiques des voisinages à utiliser -- Définition interactive d'invariants -- Énumération de familles de graphes -- Énumération de Benzenoides et Helicènes -- Génération ordonnée -- Énumération de polyhexes planaires simplement connectés -- Énumération de polyhexes simplement connectés -- Méthode par décomposition

Dynamics of gelling liquids: a short survey

The dynamics of randomly crosslinked liquids is addressed via a Rouse- and a Zimm-type model with crosslink statistics taken either from bond percolation or Erdoes-Renyi random graphs. While the Rouse-type model isolates the effects of the random connectivity on the dynamics of molecular clusters, the Zimm-type model also accounts for hydrodynamic interactions on a preaveraged level. The incoherent intermediate scattering function is computed in thermal equilibrium, its critical behaviour near the sol-gel transition is analysed and related to the scaling of cluster diffusion constants at the critical point. Second, non-equilibrium dynamics is studied by looking at stress relaxation in a simple shear flow. Anomalous stress relaxation and critical rheological properties are derived. Some of the results contradict long-standing scaling arguments, which are shown to be flawed by inconsistencies.Comment: 21 pages, 3 figures; Dedicated to Lothar Schaefer on the occasion of his 60th birthday; Changes: added comments on the gel phase and some reference

Communicability Angle and the Spatial Efficiency of Networks

We introduce the concept of communicability angle between a pair of nodes in a graph. We provide strong analytical and empirical evidence that the average communicability angle for a given network accounts for its spatial efficiency on the basis of the communications among the nodes in a network. We determine characteristics of the spatial efficiency of more than a hundred real-world complex networks that represent complex systems arising in a diverse set of scenarios. In particular, we find that the communicability angle correlates very well with the experimentally measured value of the relative packing efficiency of proteins that are represented as residue networks. We finally show how we can modulate the spatial efficiency of a network by tuning the weights of the edges of the networks. This allows us to predict effects of external stresses on the spatial efficiency of a network as well as to design strategies to improve important parameters in real-world complex systems.Comment: Revised. 27 pages, 14 figure

Étude de dispositifs électroniques moléculaires à l'aide de modèles simples

Cette thèse en électronique moléculaire porte essentiellement sur le développement d’une méthode pour le calcul de la transmission de dispositifs électroniques moléculaires (DEMs), c’est-à-dire des molécules branchées à des contacts qui forment un dispositif électronique de taille moléculaire. D’une part, la méthode développée vise à apporter un point de vue différent de celui provenant des méthodes déjà existantes pour ce type de calculs. D’autre part, elle permet d’intégrer de manière rigoureuse des outils théoriques déjà développés dans le but d’augmenter la qualité des calculs. Les exemples simples présentés dans ce travail permettent de mettre en lumière certains phénomènes, tel que l’interférence destructive dans les dispositifs électroniques moléculaires. Les chapitres proviennent d’articles publiés dans la littérature. Au chapitre 2, nous étudions à l’aide d’un modèle fini avec la méthode de la théorie de la fonctionnelle de la densité de Kohn-Sham un point quantique moléculaire. De plus, nous calculons la conductance du point quantique moléculaire avec une implémentation de la formule de Landauer. Nous trouvons que la structure électronique et la conductance moléculaire dépendent fortement de la fonctionnelle d’échange et de corrélation employée. Au chapitre 3, nous discutons de l’effet de l’ajout d’une chaîne ramifiée à des molécules conductrices sur la probabilité de transmission de dispositifs électroniques moléculaires. Nous trouvons que des interférences destructives apparaissent aux valeurs propres de l’énergie des chaînes ramifiées isolées, si ces valeurs ne correspondent pas à des états localisés éloignés du conducteur moléculaire. Au chapitre 4, nous montrons que les dispositifs électroniques moléculaires contenant une molécule aromatique présentent généralement des courants circulaires qui sont associés aux phénomènes d’interférence destructive dans ces systèmes. Au chapitre 5, nous employons l’approche « source-sink potential » (SSP) pour étudier la transmission de dispositifs électroniques moléculaires. Au lieu de considérer les potentiels de sources et de drains exactement, nous utilisons la théorie des perturbations pour trouver une expression de la probabilité de transmission, T(E) = 1 − |r(E)|2, où r(E) est le coefficient de réflexion qui dépend de l’énergie. Cette expression dépend des propriétés de la molécule isolée, en effet nous montrons que c’est la densité orbitalaire sur les atomes de la molécule qui sont connectés aux contacts qui détermine principalement la transmission du dispositif à une énergie de l’électron incident donnée. Au chapitre 6, nous présentons une extension de l’approche SSP à un canal pour des dispositifs électroniques moléculaires à plusieurs canaux. La méthode à multiples canaux proposée repose sur une description des canaux propres des états conducteurs du dispositif électronique moléculaire (DEM) qui sont obtenus par un algorithme auto-cohérent. Finalement, nous utilisons le modèle développé afin d’étudier la transmission du 1-phényl-1,3-butadiène branché à deux rangées d’atomes couplées agissant comme contacts à gauche et à la droite.This thesis is on molecular electronics concentrates mostly on the development of a method for the calculation of the transmission probability of molecules that are connected to contacts. On the one hand, this method aims at bringing a different point of view among the other methods for such calculations. On the other hand, it allows the integration of already developed theoretical tools in a rigorous manner, which increases the quality of the calculations. The work presented here often contains simple examples that shine some light on phenomena, such as the destructive interference, in molecular electronic devices. The chapters are from articles already published in the litterature. In chapter 2, we study a molecular quantum dot using a finite model with Kohn-Sham density functional theory. Moreover, using an implementation of the Landauer formula, we calculate the conductance of the quantum dot. We find that the electronic structure and molecular conductance depend strongly on the exchange and correlation functional employed. In chapter 3, we discuss the effect of adding a side chain to conducting molecules on the transmission probability of molecular electronic devices. We find that destructive interferences appear approximately at the energy eigenvalues of the isolated side chain, if these values do not correspond to localized states far away from the conductor. In chapter 4, we show that molecular electronic devices containing an aromatic molecule generaly possess circular currents which are associated with destructive interference phenomena in these systems. In chapter 5, we use the source-sink potential (SSP) approach to study the electronic transmission of some devices. Instead of considering the source and sink potentials exactly, we use perturbation theory to find an expression for the transmission probability T(E) = 1 − |r(E)|2 that depends on the properties of the bare molecule, where r(E) is the energy-dependent reflection coefficient. We show that in the first-order, it is the orbital density on the atoms connected to the contacts that largely determines the transmission probability for a given incoming electron energy. In chapter 6, we present an extension of the single channel source-sink potential approach for molecular electronic devices to multiple channels. The proposed multichannel method relies on an eigenchannel description of the conducting states of the molecular electronic device, which are obtained by a self-consistent algorithm. We use the model to study the transport of the 1-phenyl-1,3-butadiene molecule connected to two coupled rows of atoms that act as contacts on the left and right sides

Symmetry in Graph Theory

This book contains the successful invited submissions to a Special Issue of Symmetry on the subject of ""Graph Theory"". Although symmetry has always played an important role in Graph Theory, in recent years, this role has increased significantly in several branches of this field, including but not limited to Gromov hyperbolic graphs, the metric dimension of graphs, domination theory, and topological indices. This Special Issue includes contributions addressing new results on these topics, both from a theoretical and an applied point of view

Topology Reconstruction of Dynamical Networks via Constrained Lyapunov Equations

The network structure (or topology) of a dynamical network is often unavailable or uncertain. Hence, we consider the problem of network reconstruction. Network reconstruction aims at inferring the topology of a dynamical network using measurements obtained from the network. In this technical note we define the notion of solvability of the network reconstruction problem. Subsequently, we provide necessary and sufficient conditions under which the network reconstruction problem is solvable. Finally, using constrained Lyapunov equations, we establish novel network reconstruction algorithms, applicable to general dynamical networks. We also provide specialized algorithms for specific network dynamics, such as the well-known consensus and adjacency dynamics.Comment: 8 page

Comment on "Complete solution to a conjecture on Randic index"

In this paper we will show that the proof of Theorem 2.1 from "Complete solution to a conjecture on Randic index", by Xueliang Li, Bolian Liu and Jianxi Liu, European Journal of Operational Research 200, Issue 1, (2010), 9-13, is not correct. They tried to prove the conjecture given by M. Aouchiche, P. Hansen in "On a conjecture about the Randic index" (Discrete Mathematics, 307 (2), 2007, 262-265), but they failed in it. The mathematical model given by them is a problem of quadratic programming which they tried to solve by wrong use of linear programming. This error invalidates all further work.Graph theory Conjecture on Randic index Quadratic programming model Linear programming Errors in proof

Music Learning and Mathematics Achievement: A Real-World Study in English Primary Schools

Music Learning and Mathematics Achievement: A Real-World Study in English Primary Schools Edel Marie Sanders Abstract This study examines the potential for music education to enhance children’s mathematical achievement and understanding. Psychological and neuroscientific research on the relationship between music and mathematics has grown considerably in recent years. Much of this, however, has been laboratory-based, short-term or small-scale research. The present study contributes to the literature by focusing on specific musical and mathematical elements, working principally through the medium of singing and setting the study in five primary schools over a full school year. Nearly 200 children aged seven to eight years, in six school classes, experienced structured weekly music lessons, congruent with English National Curriculum objectives for music but with specific foci. The quasi-experimental design employed two independent variable categories: musical focus (form, pitch relationships or rhythm) and mathematical teaching emphasis (implicit or explicit). In all other respects, lesson content was kept as constant as possible. Pretests and posttests in standardised behavioural measures of musical, spatial and mathematical thinking were administered to all children. Statistical analyses (two-way mixed ANOVAs) of student scores in these tests reveal positive significant gains in most comparisons over normative progress in mathematics for all musical emphases and both pedagogical conditions with slightly greater effects in the mathematically explicit lessons. This investigation addresses concerns that UK and US governments’ quests for higher standards in mathematics typically result in impoverished curricula with limited access to the arts. In showing that active musical engagement over time can improve mathematical achievement, as hypothesised, this work adds to a growing body of research suggesting that policy-makers and educationalists should reconsider curriculum balance