Developments in multiscale ONIOM and fragment methods for complex chemical systems

Multiskalenprobleme werden in der Computerchemie immer allgegenwärtiger und bestimmte Klassen solcher Probleme entziehen sich einer effizienten Beschreibung mit den verfügbaren Berechnungsansätzen. In dieser Arbeit wurden effiziente Erweiterungen der Multilayer-Methode ONIOM und von Fragmentmethoden als Lösungsansätze für derartige Probleme entwickelt. Dabei wurde die Kombination von ONIOM und Fragmentmethoden im Rahmen der Multi-Centre Generalised ONIOM entwickelt sowie die eine Multilayer-Variante der Fragment Combinatio Ranges. Außerdem wurden Schemata für elektronische Einbettung derartiger Multilayer-Systeme entwickelt. Der zweite Teil der Arbeit beschreibt die Implementierung im Haskell-Programm "Spicy" und demonstriert Anwendungen derartiger Multiskalen-Methoden

History of Mathematics: Models and Visualization in the Mathematical and Physical Sciences

This workshop brought together historians of mathematics and science as well as mathematicians to explore important historical developments connected with models and visual elements in the mathematical and physical sciences. It addressed the larger question of what has been meant by a model, a notion that has seldom been subjected to careful historical study. Most of the talks dealt with case studies from the period 1800 to 1950 that covered a number of analytical, geometrical, mechanical, astronomical, and physical phenomena. The workshop also considered the role of visual thinking as a component of mathematical creativity and understanding

Determinants of occupational allergic respiratory disease and asthma in spice mill workers

Includes abstract.Includes bibliographical references (leaves 94-100).The aim of this study was to determine the prevalence of occupational allergy and asthma associated with airborne spice and to determine the host and environmental risk factors associated with allergic respiratory disease among spice mill workers. A cross-sectional epidemiological study of 150 currently employed workers in a spice mill was conducted. Environmental exposure assessment entailed the collection of 62 full-shift airborne personal samples on randomly selected individuals employed in various departments of the spice mill using the NIOSH occupational exposure sampling strategy manual. The samples were analysed for inhalable particulate mass, specific spice dust allergens (garlic) and endotoxin using ELISA inhibition (antibodies from sensitised subjects) and chromogenic LAL assays

Classification of Non-Singular Cubic Surfaces up to e-invariants

In this thesis, we use the Clebsch map to construct cubic surfaces with twenty-seven lines in PG(3, q) from 6 points in general position in PG(2, q) for q = 17, 19, 23, 29, 31. We classify the cubic surfaces with twenty-seven lines in three dimensions (up to e- invariants) by introducing computational and geometrical procedures for the classi- fication. All elliptic and hyperbolic lines on a non-singular cubic surface in PG(3, q) for q = 17, 19, 23, 29, 31 are calculated. We define an operation on triples of lines on a non-singular cubic surface with 27 lines which help us to determine the exact value of the number of Eckardt point on a cubic surface. Moreover, we discuss the irreducibil- ity of classes of smooth cubic surfaces in PG(19, C), and we give the corresponding codimension of each class as a subvariety of PG(19, C)

Artistic Content Representation and Modelling based on Visual Style Features

This thesis aims to understand visual style in the context of computer science, using traditionally intangible artistic properties to enhance existing content manipulation algorithms and develop new content creation methods. The developed algorithms can be used to apply extracted properties to other drawings automatically; transfer a selected style; categorise images based upon perceived style; build 3D models using style features from concept artwork; and other style-based actions that change our perception of an object without changing our ability to recognise it. The research in this thesis aims to provide the style manipulation abilities that are missing from modern digital art creation pipelines

Feature Papers in Compounds

This book represents a collection of contributions in the field of the synthesis and characterization of chemical compounds, natural products, chemical reactivity, and computational chemistry. Among its contents, the reader will find high-quality, peer-reviewed research and review articles that were published in the open access journal Compounds by members of the Editorial Board and the authors invited by the Editorial Office and Editor-in-Chief

Colour coded

This 300 word publication to be published by the Society of Dyers and Colourists (SDC) is a collection of the best papers from a 4-year European project that has considered colour from the perspective of both the arts and sciences.The notion of art and science and the crossovers between the two resulted in application and funding for cross disciplinary research to host a series of training events between 2006 and 2010 Marie Curie Conferences & Training Courses (SCF) Call Identifier: FP6-Mobility-4, Euros 532,363.80 CREATE – Colour Research for European Advanced Technology Employment. The research crossovers between the fields of art, science and technology was also a subject that was initiated through Bristol’s Festival if Ideas events in May 2009. The author coordinated and chaired an event during which the C.P Snow lecture “On Two Cultures’ (1959) was re-presented by Actor Simon Cook and then a lecture made by Raymond Tallis on the notion of the Polymath. The CREATE project has a worldwide impact for researchers, academics and scientists. Between January and October 2009, the site has received 221, 414 visits. The most popular route into the site is via the welcome page. The main groups of visitors originate in the UK (including Northern Ireland), Italy, France, Finland, Norway, Hungary, USA, Finland and Spain. A basic percentage breakdown of the traffic over ten months indicates: USA -15%; UK - 16%; Italy - 13%; France -12%; Hungary - 10%; Spain - 6%; Finland - 9%; Norway - 5%. The remaining approximate 14% of visitors are from other countries including Belgium, The Netherlands and Germany (approx 3%). A discussion group has been initiated by the author as part of the CREATE project to facilitate an ongoing dialogue between artists and scientists. http://createcolour.ning.com/group/artandscience www.create.uwe.ac.uk.Related papers to this research: A report on the CREATE Italian event: Colour in cultural heritage.C. Parraman, A. Rizzi, ‘Developing the CREATE network in Europe’, in Colour in Art, Design and Nature, Edinburgh, 24 October 2008.C. Parraman, “Mixing and describing colour”. CREATE (Training event 1), France, 2008