Effect of molecular and electronic structure on the light harvesting properties of dye sensitizers

The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected exchange-correlation effects. TDDFT calculations have been performed to study the visible absorbance activity of these complexes. The effect of different ligands and halogen atoms attached to PDI were studied to characterize the light harvesting properties. The atomic size and electronegativity of the halogen were observed to alter the relaxed molecular geometries which in turn influenced the electronic behavior of the dye molecules. Ground state molecular structure of isolated dye molecules studied in this work depends on both the halogen atom and the carboxylic acid groups. DFT calculations revealed that the carboxylic acid ligands did not play an important role in changing the HOMO-LUMO gap of the sensitizer. However, they serve as anchor between the PDI and substrate titania surface of the solar cell or photocatalyst. A commercially available dye-sensitizer, ruthenium bipyridine (RuBpy), was also studied for electronic and structural properties in order to make a comparison with PDI derivatives for light harvesting properties. Results of this work suggest that fluorinated, chlorinated, brominated, and iyodinated PDI compounds can be useful as sensitizers in solar cells and in artificial photosynthesis.Comment: Single pdf file, 14 pages with 7 figures and 4 table

The evolution of health policy guidelines for assisted reproduction in the Republic of Ireland, 2004-2009

This analysis reports on Irish regulatory policies for in vitro fertilisation (IVF) from 2004-2009, in the context of membership changes within the Medical Council of Ireland. To achieve this, the current (2009) edition of the Guide to Professional Conduct & Ethics was compared with the immediately preceding version (2004). The statutory composition of the Medical Council from 2004-2009 was also studied. Content analysis of the two editions identified the following differences: 1) The 2004 guide states that IVF "should only be used after thorough investigation has failed to reveal a treatable cause of the infertility", while the 2009 guide indicates IVF "should only be used after thorough investigation has shown that no other treatment is likely to be effective"; 2) The 2004 stipulation stating that fertilized ovum (embryo) "must be used for normal implantation and must not be deliberately destroyed" is absent from the 2009 guidelines; 3) The option to donate "unused fertilised ova" (embryos) is omitted from the 2009 guidelines; 4) The 2009 guidelines state that ART should be offered only by "suitably qualified professionals, in appropriate facilities, and according to the international best practice"; 5) The 2009 guidelines introduce criteria that donations as part of a donor programme should be "altruistic and non-commercial". These last two points represent original regulatory efforts not appearing in the 2004 edition. The Medical Practitioners Act 2007 reduced the number of physicians on the Medical Council to 6 (of 25) members. The ethical guidelines from 2004 preceded this change, while the reconstituted Medical Council published the 2009 version. Between 2004 and 2009, substantial modifications in reproductive health policy were incorporated into the Medical Council's ethical guidelines. The absence of controlling Irish legislation means that patients and IVF providers in Ireland must rely upon these guidelines by default. Our critique traces the evolution of public policy on IVF during a time when the membership of the Medical Council changed radically; reduced physician contribution to decision-making was associated with diminished protection for IVF-derived embryos in Ireland. Considerable uncertainty on IVF practice in Ireland remains

Science, Technology, and Know-How: Exploitation of German Science and the Challenges of Technology Transfer in the Postwar World

This dissertation is a comparative study of the American, British, and French efforts to exploit German science and technology following the Second World War, and through this, a transnational history of technology transfer, diplomacy, and science-state interaction in the postwar world. In the wake of the importance of science-based technologies in the Second World War, science became closely linked with diplomacy, scientific expertise took on new meanings and importance in government in each of these three nations, and the occupation of Germany created a perceived opportunity to simultaneously shape Germany's future and boost domestic industrial technology. Across the world, the relationships between science and the state changed rapidly in the postwar years, though with important national differences shaped by institutions and values. The central argument of the dissertation is that different assumptions and beliefs about technology transfer, and in particular conceptions of the importance of 'know-how' or tacit knowledge, fundamentally shaped on-the-ground policy decisions in different ways in each of these nations; and that these decisions, in turn, had important consequences for international diplomacy and domestic science and industrial policy in each of these nations. This dissertation examines the ways in which science and technology fundamentally reshaped, and were fundamentally reshaped by, larger forces and trends in twentieth century history. More specifically, these attempts at scientific intelligence gathering on an unprecedented scale drew upon and shaped the national and international structures for communicating science; they tied together science, technology, and intelligence communities in new ways; and they brought the difficulties of technology transfer to the attention of business and legal communities at a crucial time in the development of multinational corporations and internationalization of business

Science, Technology, and Know-How: Exploitation of German Science and the Challenges of Technology Transfer in the Postwar World

This dissertation is a comparative study of the American, British, and French efforts to exploit German science and technology following the Second World War, and through this, a transnational history of technology transfer, diplomacy, and science-state interaction in the postwar world. In the wake of the importance of science-based technologies in the Second World War, science became closely linked with diplomacy, scientific expertise took on new meanings and importance in government in each of these three nations, and the occupation of Germany created a perceived opportunity to simultaneously shape Germany's future and boost domestic industrial technology. Across the world, the relationships between science and the state changed rapidly in the postwar years, though with important national differences shaped by institutions and values. The central argument of the dissertation is that different assumptions and beliefs about technology transfer, and in particular conceptions of the importance of 'know-how' or tacit knowledge, fundamentally shaped on-the-ground policy decisions in different ways in each of these nations; and that these decisions, in turn, had important consequences for international diplomacy and domestic science and industrial policy in each of these nations. This dissertation examines the ways in which science and technology fundamentally reshaped, and were fundamentally reshaped by, larger forces and trends in twentieth century history. More specifically, these attempts at scientific intelligence gathering on an unprecedented scale drew upon and shaped the national and international structures for communicating science; they tied together science, technology, and intelligence communities in new ways; and they brought the difficulties of technology transfer to the attention of business and legal communities at a crucial time in the development of multinational corporations and internationalization of business

An Examination and Evaluation of the Role of Public Relations in Neiman-Marcus Fortnights

This study examines the organization, function, and role of public relations in Neiman-Marcus Fortnights. Fortnight is an annual October extravaganza combining cultural and community education with merchandising. Information was gathered by interviews with three people associated with Fortnight public relations. The public relations department follows general goals in planning Fortnight public relations activities. Audiences are not restricted. Public relations responsibilities are publicity, press relations, guest relations, community relations, and special events. Evaluations are made with respect to public relations activities of the previous Fortnight. Though public relations is of secondary importance to merchandising, the effectiveness of Fortnight activities would be improved with established objectives, specific audiences, and a formal means of evaluation