Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation

Infrared intensities of the fundamental, overtone and combination transitions in furan, pyrrole and thiophene have been calculated using the variational normal coordinate code MULTIMODE. We use pure vibrational wavefunctions, and quartic force fields and cubic dipole moment vector surfaces, generated by density functional theory. The results are compared graphically with second-order perturbation calculations and with relative intensities from experiment for furan and pyrrole.

Anharmonic vibrational levels of the two cyclic isomers of SiC3

Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC3 isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC3-(I)-> c-SiC3(I) and c-SiC3-(II)-> c-SiC3(II) are reported. (c) 2006 American Institute of Physics.

Quantum studies of the vibrations in H3O2- and D3O2-

The vibrations of H3O2- and D3O2- are investigated using diffusion Monte Carlo (DMC) and vibrational configuration-interaction approaches, as implemented in the program MULTIMODE. These studies use the potential surface recently developed by Huang [ J. Am. Chem. Soc. 126, 5042 (2004)]. The focus of this work is on the vibrational ground state and fundamentals which occur between 100 and 3700 cm(-1). In most cases, excellent agreement is obtained between the fundamental frequencies calculated by the two approaches. This serves to demonstrate the power of both methods for treating this very anharmonic system. Based on the results of the MULTIMODE and DMC treatments, the extent and nature of the couplings in H3O2- and D3O2- are investigated. (C) 2005 American Institute of Physics.

On defining base units in terms of fundamental constants

The definitions of the base units of the international system of units have been revised many times since the idea of such an international system was first conceived at the time of the French revolution. The objective today is to define all our units in terms of 'invariants of nature', i.e. by referencing our units to the fundamental constants of physics, or the properties of atoms, rather than the characteristics of our planet or of artefacts. This situation is reviewed, particularly in regard to finding a new definition of the kilogram to replace its present definition in terms of a prototype material artefact.

'They did not have a word': the parental quest to locate a 'true sex' for their intersex children

Given the paucity of research in this area, the primary aim of this study was to explore how parents of infants with unclear sex at birth made sense of 'intersex'. Qualitative methods were, used (semi-structured interviews, interpretative phenomenological analysis) with 10 parents to generate pertinent themes and provide ideas for further research. Our analysis highlights the fundamental shock engendered by the uncertain sex status of children, and documents parental struggles to negotiate a coherent sex identity for their children. Findings are discussed in light of the rigid two-sex system which pervades medicine and everyday life, and we argue that greater understanding of the complexity of sex and gender is required in order to facilitate better service provision and, ultimately, greater informed consent and parental participation regarding decisions about their children's status.

ICT implants: the invasive future of identity?

Is the human body a suitable place for a microchip? Such discussion is no longer hypothetical - in fact in reality it has not been so for some years. Restorative devices such as pacemakers and cochlear implants have become well established, yet these sophisticated devices form notably intimate links between technology and the body. More recent developments in engineering technologies have meant that the integration of silicon with biology is now reaching new levels - with devices which interact directly with the brain. As medical technologies continue to advance, their potential benefits for human enhancement will become increasingly attractive, and so we need to seriously consider where this may take us. In this paper, an attempt is made to demonstrate that, in the medical context, the foundations of more advanced implantable enhancement technologies are already notably progressed, and that they are becoming more science fact than is widely considered. A number of wider moral, ethical and legal issues stem from enhancement applications and it is difficult to foresee the social consequences, the fundamental changes on our very conception of self and the impact on our identity of adoption long term. As a result, it is necessary to acknowledge the possibilities and is timely to have debate to address the wider implications these possibilities may bring.

Automatic nonlinear predictive model-construction algorithm using forward regression and the PRESS statistic

An automatic nonlinear predictive model-construction algorithm is introduced based on forward regression and the predicted-residual-sums-of-squares (PRESS) statistic. The proposed algorithm is based on the fundamental concept of evaluating a model's generalisation capability through crossvalidation. This is achieved by using the PRESS statistic as a cost function to optimise model structure. In particular, the proposed algorithm is developed with the aim of achieving computational efficiency, such that the computational effort, which would usually be extensive in the computation of the PRESS statistic, is reduced or minimised. The computation of PRESS is simplified by avoiding a matrix inversion through the use of the orthogonalisation procedure inherent in forward regression, and is further reduced significantly by the introduction of a forward-recursive formula. Based on the properties of the PRESS statistic, the proposed algorithm can achieve a fully automated procedure without resort to any other validation data set for iterative model evaluation. Numerical examples are used to demonstrate the efficacy of the algorithm.

Pricing the options inherent in leased commercial property: a UK case study

This paper sets out the findings of a group of research and development projects carried out at the Department of Real Estate & Planning at the University of Reading and at Oxford Property Systems over the period 1999 – 2003. The projects have several aims: these are to identify the fundamental drivers of the pricing of different lease terms in the UK property sector; to identify current and best market practice and uncover the main variations in lease terms; to identify key issues in pricing lease terms; and to develop a model for the pricing of rent under a variety of lease variations. From the landlord’s perspective, the main factors driving the required ‘compensation’ for a lease term amendment include expected rental volatility, expected probability of tenant vacation, and the expected costs of tenant vacation. These data are used in conjunction with simulation technology to reflect the options inherent in certain lease types to explore the required rent adjustment. The resulting cash flows have interesting qualities which illustrate the potential importance of option pricing in a non-complex and practical way.

Adapting the International System of Units to the twenty-first century

We review the proposal of the International Committee for Weights and Measures (Comité International des Poids et Mesures, CIPM), currently being considered by the General Conference on Weights and Measures (Conférences Générales des Poids et Mesures, CGPM), to revise the International System of Units (Le Système International d’Unitès, SI). The proposal includes new definitions for four of the seven base units of the SI, and a new form of words to present the definitions of all the units. The objective of the proposed changes is to adopt definitions referenced to constants of nature, taken in the widest sense, so that the definitions may be based on what are believed to be true invariants. In particular, whereas in the current SI the kilogram, ampere, kelvin and mole are linked to exact numerical values of the mass of the international prototype of the kilogram, the magnetic constant (permeability of vacuum), the triple-point temperature of water and the molar mass of carbon-12, respectively, in the new SI these units are linked to exact numerical values of the Planck constant, the elementary charge, the Boltzmann constant and the Avogadro constant, respectively. The new wording used expresses the definitions in a simple and unambiguous manner without the need for the distinction between base and derived units. The importance of relations among the fundamental constants to the definitions, and the importance of establishing a mise en pratique for the realization of each definition, are also discussed.

Narrativising the facts: acting in screen and stage docudrama

This article presents findings and seeks to establish the theoretical markers that indicate the growing importance of fact-based drama in screen and theatre performance to the wider Anglophone culture. During the final decade of the twentieth century and the opening one of the twenty-first, television docudrama and documentary theatre have grown in visibility and importance in the UK, providing key responses to social, cultural and political change over the millennial period. Actors were the prime focus for the enquiry principally because so little research has been done into the special demands that fact-based performance makes on them. The main emphasis in actor training (in the UK at any rate) is, as it always has been, on preparation for fictional drama. Preparation in acting schools is also heavily geared towards stage performance. Our thesis was that performers called upon to play the roles of real people, in whatever medium, have added responsibilities both towards history and towards real individuals and their families. Actors must engage with ethical questions whether they like it or not, and we found them keenly aware of this. In the course of the research, we conducted 30 interviews with a selection of actors ranging from the experienced to the recently-trained. We also interviewed a few industry professionals and actor trainers. Once the interviews started it was clear that actors themselves made little or no distinction between how they set about their work for television and film. The essential disciplines for work in front of the camera, they told us, are the same whether the camera is electronic or photographic. Some adjustments become necessary, of course in the multi-camera TV studio. But much serious drama for the screen is made on film anyway. We found it was also the case that young actors now tend to get their first paid employment before a camera rather than on a stage. The screen-before-stage tendency, along with the fundamental re-shaping that has gone on in the British theatre since at least the early 1980s, had implications for actor training. We have also found that theatre work still tends to be most valued by actors. For all the actors we interviewed, theatre was what they liked doing best because it was there they could practice and develop their skills, there they could work most collectively towards performance, and there they could more directly experience audience feedback in the real time of the stage play. The current world of television has been especially constrained in regard to rehearsal time in comparison to theatre (and, to a lesser extent, film). This has also affected actors’ valuation of their work. Theatre is, and is not, the most important medium in which they find work. Theatre is most important spiritually and intellectually, because in theatre is collaborative, intensive, and involving; theatre is not as important in financial and career terms, because it is not as lucrative and not as visible to a large public as acting for the screen. Many actors took the view that, for all the industrial differences that do affect them and inevitably interest the academic, acting for the visible media of theatre, film and television involved fundamentally the same process with slightly different emphases.

Considering user attitude and behavior in persuasive systems design: the 3D-RAB model

As in any technology systems, analysis and design issues are among the fundamental challenges in persuasive technology. Currently, the Persuasive Systems Development (PSD) framework is considered to be the most comprehensive framework for designing and evaluation of persuasive systems. However, the framework is limited in terms of providing detailed information which can lead to selection of appropriate techniques depending on the variable nature of users or use over time. In light of this, we propose a model which is intended for analysing and implementing behavioural change in persuasive technology called the 3D-RAB model. The 3D-RAB model represents the three dimensional relationships between attitude towards behaviour, attitude towards change or maintaining a change, and current behaviour, and distinguishes variable levels in a user’s cognitive state. As such it provides a framework which could be used to select appropriate techniques for persuasive technology.

Geoarchaeology and taphonomy of plant remains in early urban environments in the Ancient Near East

A number of recent articles emphasize the fundamental importance of taphonomy and formation processes to interpretation of plant remains assemblages, as well as the value of interdisciplinary approaches to studies of environmental change and ecological and social practices. This paper examines ways in which micromorphology can contribute to integrating geoarchaeology and archaeobotany in analysis of the taphonomy and context of plant remains and ecological and social practices. Micromorphology enables simultaneous in situ study of diverse plant materials and thereby traces of a range of depositional pathways and histories. In addition to charred plant remains, also often preserved in semi-arid environments are plant impressions, phytoliths and calcitic ashes. These diverse plant remains are often routinely separated and extracted from their depositional context or lost using other analytical techniques, thereby losing crucial evidence on taphonomy, formation processes and contextual associations, which are fundamental to all subsequent interpretations. Although micromorphological samples are small in comparison to bulk flotation samples of charred plant remains, their size is similar to phytolith and pollen samples. In this paper, key taphonomic issues are examined in the study of: fuel; animal dung, animal management and penning; building materials; and specific activities, including food storage and preparation and ritual, using selected case-studies from early urban settlements in the Ancient Near East. Microarchaeological residues and experimental archaeology are also briefly examined.

The wind in the willows: flows in forest canopies in complex terrain

Forest canopies are important components of the terrestrial carbon budget, which has motivated a worldwide effort, FLUXNET, to measure CO2 exchange between forests and the atmosphere. These measurements are difficult to interpret and to scale up to estimate exchange across a landscape. Here we review the effects of complex terrain on the mean flow, turbulence, and scalar exchange in canopy flows, as exemplified by adjustment to forest edges and hills, including the effects of stable stratification. We focus on the fundamental fluid mechanics, in which developments in theory, measurements, and modeling, particularly through large-eddy simulation, are identifying important processes and providing scaling arguments. These developments set the stage for the development of predictive models that can be used in combination with measurements to estimate exchange at the landscape scale.

The financial system reform in China: the lesson learnt from the global financial crisis

This paper reviews the impact of the global financial crisis on financial system reform in China. Scholars and practitioners have critically questioned the efficiencies of the Anglo- American principal-agent model of corporate governance which promotes shareholder-value maximisation. Should China continue to follow the U.K.-U.S. path in relation to financial reform? This conceptual paper provides an insightful review of the corporate governance literature, regulatory reports and news articles from the financial press. After examining the fundamental limitations of the laissez-faire philosophy that underpins the neo-liberal model of capitalism, the paper considers the risks in opening up China’s financial markets and relaxing monetary and fiscal policies. The paper outlines a critique of shareholder-capitalism in relation to the German team-production model of corporate governance, promoting a “social market economy” styled capitalism. Through such analysis, the paper explores numerous implications for China to consider in terms of developing a new and sustainable corporate governance model. China needs to follow its own financial reform through understanding its particular economy. The global financial crisis might help China rethink the nature of corporate governance, identify its weakness and assess the current reform agenda.

Considering user attitude and behaviour in persuasive systems design: the 3D-RAB model

As in any technology systems, analysis and design issues are among the fundamental challenges in persuasive technology. Currently, the Persuasive Systems Development (PSD) framework is considered to be the most comprehensive framework for designing and evaluation of persuasive systems. However, the framework is limited in terms of providing detailed information which can lead to selection of appropriate techniques depending on the variable nature of users or use over time. In light of this, we propose a model which is intended for analysing and implementing behavioural change in persuasive technology called the 3D-RAB model. The 3D-RAB model represents the three dimensional relationships between attitude towards behaviour, attitude towards change or maintaining a change, and current behaviour, and distinguishes variable levels in a user’s cognitive state. As such it provides a framework which could be used to select appropriate techniques for persuasive technology.