Abstract
New designs for Magnetic Resonance Imaging contrast agents are presented. Essentially, they all are host-guest inclusion complexes between. gamma-cyclodextrins and polyazamacrocycles of gadolinium (III) ion. Substitutions have been made to the host to optimise the host-guest association. Molecular mechanics calculations have been performed, using the UFF force field for metals, to decide on the suitability of the substitutions, and to evaluate the host-guest energies of association. Interesting general conclusions have been obtained, concerning the improvement of Magnetic Resonance Imaging contrast agents; namely, a set of rational methodologies have been deduced to improve the association between the gadolinium (III) chelates and the cyclodextrins, and their efficiency is demonstrated with a large set of substituted complexes, opening new doors to increase the diagnostic capabilities of Magnetic Resonance Imaging.

Abstract
Mayer's energy decomposition method was applied inthe study of the relative stability of cis and trans isomers of 1,2-disubstituted ethylenes, XHC=CHX (X = F, Cl, Br) and 2-butene. The trans to cis isomerization energy for each system was determined at the Hartree-Fock level, with several basis sets, and then divided into monoatomic and diatomic energy contributions. The results point to a different energy distribution for the dihaloethylenes, known for exhibiting a cis isomer that is more stable than the trans one, a behavior that is known as the cis effect, when compared to 2-butene. The main stabilizing effects of the cis isomer in the dihaloethylenes, at this level of theory, are energy terms associated with the interaction of the X substituents with the C atoms.

Abstract
Recently, indoor swimming pool activities have increased to promote health-enhancing physical activities, which require establishing suitable protocols for disinfection and water quality control. Normally, the assessment of the microbial quality of the water in the pools only considers the presence of different bacteria. However, other less frequent but more resistant pathogens, such as free-living amoebas (FLA), are not contemplated in both existing recommendation and research activities. FLA represent a relevant human health risk, not only due to their pathogenicity but also due to the ability to act as vehicles of other pathogens, such as bacteria. Therefore, this work aimed to study the physicochemical characteristics and the occurrence of potentially pathogenic FLA and bacteria in water samples from 20 public indoor swimming facilities in Northern Portugal. Our results showed that some swimming pools presented levels of pH, free chlorine, and conductivity out of the recommended limits. Pathogenic FLA species were detected in two of the facilities under study, where we also report the presence of both, FLA and pathogenic bacteria. Our findings evidence the need to assess the occurrence of FLA and their existence in the same environmental niche as pathogenic bacteria in swimming pool facilities worldwide and to establish recommendations to safeguard the health of the users.

Abstract
Energy system pathways which are projected to deliver minimum possible deployment cost, combined with low Greenhouse Gas (GHG) emissions, are usually considered as 'no-regrets' options. However, the question remains whether such energy pathways present 'no-regrets' when also considering the wider environmental resource impacts, in particular those on land and water resources. This paper aims to determine whether the energy pathways of the UK's Carbon Plan are environmental "no-regrets" options, defined in this study as simultaneously exhibiting low impact on land and water services resulting from resource appropriation for energy provision. This is accomplished by estimating the land area and water abstraction required by 2050 under the four pathways of the Carbon Plan with different scenarios for energy crop composition, yield, and power station locations. The outcomes are compared with defined limits for sustainable land appropriation and water abstraction.The results show that of the four Carbon Plan pathways, only the "Higher Renewables, more energy efficiency" pathway is an environmental "no-regrets" option, and that is only if deployment of power stations inland is limited. The study shows that policies for future low-carbon energy systems should be developed with awareness of wider environmental impacts. Failing to do this could lead to a setback in achieving GHG emission reductions goals, because of unforeseen additional competition between the energy sector and demand for land and water services in other sectors.

Abstract
The UK's 2008 Climate Change Act sets a legally binding target for reducing territorial greenhouse gas emissions by 80% by 2050, relative to 1990 levels. Four pathways to achieve this target have been developed by the Department of Energy and Climate Change, with all pathways requiring increased us of bioenergy. A significant amount of this could be indigenously sourced from crops, but will increased domestic production of energy crops conflict with other agricultural priorities?To address this question, a coupled analysis of the UK energy system and land use has been developed. The two systems are connected by the production of bioenergy, and are projected forwards in time under the energy pathways, accounting for various constraints on land use for agriculture and ecosystem services. The results show different combinations of crop yield and compositions for the pathways lead to the appropriation of between 7% and 61% of UK's agricultural land for bioenergy production. This could result in competition for land for food production and other land uses, as well as indirect land use change in other countries due to an increase in bioenergy imports. Consequently, the potential role of bioenergy in achieving UK emissions reduction targets may face significant deployment challenges.

Abstract
The steel industry is the world's largest industrial source of CO2 emissions. Recent UK economic policies have led to reduced domestic steel production giving an apparent reduction in national emissions. However, demand for goods made from steel has not reduced. Emissions have thus been transferred not reduced and implementation of UK climate policies may in future expand this 'carbon leakage.' This paper explores how future UK demand for goods made from steel might be supplied while satisfying national climate policies, and how this will influence global CO2 emissions. Current flows and stocks of steel are estimated from existing databases. Evidence from other developed economies suggests that per capita stocks are tending towards a saturation level so future demand is forecast from population growth and the expected rate of replacement of a stable stock. The carbon intensities of five different steel-making routes are used to predict the allowed scale of future domestic steel production within the industrial emissions allowances set in four energy pathways defined by the UK Government. The remaining requirement for steel must be sourced offshore and the associated emissions are predicted, to give an estimate of the global emissions arising from final demand in the UK. The results show that current UK climate strategy may have a limited effect in reducing the CO2 emissions of the global steel industry, unless the UK shifts towards producing more of its own steel products with domestic secondary steel-making. This option would also increase the security of UK supply and support an expansion of UK manufacturing.