New computational tools for chemical kinetics: the Cathedral Package

The advent of recent technological developments in software engineering has enabled the exploration of reaction mechanisms inside intricate reaction networks, thereby propelling the beginning of a new era in ab initio kinetics. While it is feasible to consider a substantial number of reactions, determining their rate constants with precision remains an arduous task, even for gas-phase processes. The difficulties are attributed not only to the inherent limitations in the calculation methodology but also to the manual labor and extensive chemical dynamics required, rendering these calculations inaccessible to the general public. As such, there is a pressing need for the development of automated codes and user-friendly interfaces to address this limitation. The present work focuses on the introduction of the Cathedral package, a unified computational code comprising the Q2DTor, TorsiFlex, and Pilgrim programs. This package serves to bridge the gap between theoretical studies in chemical kinetics and non-specialist users, making it more accessible and user-friendlyThe authors thank “Centro de Supercomputación de Galicia” (CESGA) for the use of their computational facilities. This work was partially supported by the Consellería de Cultura, Educación e Ordenación Universitaria (Centro singular de investigación de Galicia acreditación 2019-2022, ED431G 2019/03 and Grupo de referencia competitiva ED431C 2021/40) and the European Regional Development Fund (ERDF), and the Ministerio de Ciencia e Innovación through Grant PID2019-107307RB-I00. D.F.-C. thanks Xunta de Galicia for fnancial support through a postdoctoral grantS

A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

We propose an algorithm that is a combination of systematic variation of the torsions and Monte Carlo (or stochastic) search. It starts with a trial geometry in internal coordinates and with a set of preconditioned torsional angles, i.e., torsional angles at which minima are expected according to the chemical knowledge. Firstly, the optimization of those preconditioned geometries is carried out at a low electronic structure level, generating an initial set of conformers. Secondly, random points in the torsional space are generated outside the “area of influence” of the previously optimized minima (i.e., outside a hypercube about each minima). These random points are used to build the trial structure, which is optimized by an electronic structure software. The optimized structure may correspond to a new conformer (which would be stored) or to an already existing one. Initial torsional angles (and also final ones if a new conformer is found) are stored to prevent visiting the same region of the torsional space twice. The stochastic search can be repeated as many times as desired. Finally, the low-level geometries are recovered and used as the starting point for the high-level optimizations. The algorithm has been employed in the calculation of multi-structural quasi harmonic and multi-structural torsional anharmonic partition functions for a series of alcohols ranging from n-propanol to n-heptanol. It was also tested for the amino acid L-serineFinancial support from the Consellería de Cultura, Educación e Ordenación Universitaria (Axuda para Consolidación e Estructuración de unidades de investigación competitivas do Sistema Universitario de Galicia, Xunta de Galicia ED431C 2017/17 & Centro singular de investigación de Galicia acreditación 2016-2019, ED431G/09) and the European Regional Development Fund (ERDF) is gratefully acknowledgedS

Conceptions of Contemporary Art in the school culture and integration possibilities. A case study

Presentamos una experiencia que se ha desarrollado en el marco del Máster Universitario en Profesorado en Enseñanza Secundaria Obligatoria y Bachillerato, Formación Profesional y Enseñanzas de Idiomas (MAES), de la Universidad de Sevilla. En concreto se trata del diseño y experimentación de un proyecto de innovación que toma la forma de una secuencia de actividades para ser experimentada durante el periodo de prácticas con un grupo de alumnos de 4º de ESO de un IES de la ciudad de Sevilla. Supone, además, una experiencia personal de reflexión sobre las posibilidades del Arte Contemporáneo como guía e instrumento didáctico para la enseñanza de las Ciencias Sociales, el cual conecta con la cultura eminentemente visual que nos define actualmenteWe present an experience which has been developed in the framework of the Master of secondary teacher training at the University of Seville. Specifically, it is the design and testing of an innovation project that takes the form of a sequence of activities to be experienced during the practice with a group of students from a High School course in Seville. It also assumes a personal experience of reflection on the possibilities for the teaching of Social Sciences, using a learning resource, contemporary art, as a guide and pedagogical resource which connects with the predominantly visual culture in the world today

La moneda única y la economía española: impactos por sectores productivos, convergencía y regionalización.

El objetivo de este artículo consiste en evaluar las incidencias del euro sobre la economía española; dando cabida a las repercusiones del numerario común en los diferentes sectores productivos (en los que sería recomendable la puesta en práctica de procesos de reespecialización productiva en términos de innovación y flexibilidad organizativa), así como la contribución de la moneda única a la convergencia real (no sólo nominal) y el desarrollo incremental del comercio regional (que supondrá un menoscabo evidente de la globalización y el comercio internacional).This paper has the aim of evaluating the euro incedences about the Spanish economy; including the repercussions of common hard cash into several productives sectors (that would be advisable to put reespecialization productive processes into practice in terms of innovation and organizative flexibility), as well as the only money contribution to the real convergence (not only nominal) and the increased development of the home trade (that will mean an obvious damage of the globalization and international trade)

Creazione Automatica e Verifica di Servizi Composti in una Architettura Orientata alla Cooperazione Applicativa

Viene studiato il processo di creazione automatica di servizi composti, dalla fase di specifica fino all'effettiva esecuzione. L'obiettivo di tale studio è riuscire ad individuare tecnologie e metodologie applicabili al progetto RUPOS, che si propone la creazione di una piattaforma SOA per la cooperazione applicativa. Viene eseguita un'analisi dei linguaggi BPMN e Reo e viene dimostrato come la combinazione dei due riesce a soddisfare i requisiti di RUPOS rispetto alla creazione automatica e verifica formale di servizi composti. Viene presentato un framework concettuale per giustificare l'adeguatezza delle scelte effettuate

Evaluation of nature inspired metaheuristics for search and reconnaissance operations by rotary-wing aircrafts / Avaliação de meta heurísticas inspiradas na natureza para operações de busca e reconhecimento por aeronaves de asa móvel

The main objective of this work is the evaluation of two nature in-spired meta-heuristics, Genetic Algorithms and Ant Colony, for the development of an application that can generate optimized routes for aircraft, attending the requirements of the Brazilian Navy. This work presents the methods developed, complying with two main constraints: checkpoints mobility and limited aircraft autonomy. It also presents the results of tests performed with the methods developed and an evaluation of their performances.