Nemzetgazdasági versenyképesség: elmélet, mérés, esettanulmányok = Competitiveness of National Economies: Theory, Measurement, Case Studies

Műhelytanulmányunk a nemzeti versenyképesség vállaltokon túli dimenziójával kíván foglalkozni. A felgyorsult globalizáció korának világgazdasági környezetében, ahol a nemzetköziesedett nagyvállalatok rendelkeznek az erőforrások és a közvetlen beruházások jelentős része felett és az egyes regionális piacok folyamatai gyorsan áttevődnek más régiókra, a gazdaságpolitika és tágabb értelemben az állam mozgástere és feladata megváltozott. Ez az országokra nézve azt jelenti, hogy a stabil üzleti környezet megteremtésével és az emberi erőforrás illetve a technológiai infrastruktúra, mint háttérerőforrások fejlesztésével képesek hosszútávon megalapozni a gazdasági növekedést és felzárkózást, függetlenül attól, hogy az európai gazdasági integrációs környezetben valósítják-e meg mindezt. _____ The working paper examines the dimensions of competitiveness over the corporate level. The regional positions are changing quickly and the room for manoeuvre of the economic policy in national level is narrowed for attraction of business activities in the era of quickened globalisation. The countries compete for direct investments with the level of stability in business environment, the quality of human resource, the development of technological infrastructure. The development of background factors determines the economic growth.

The Security Challenges for the 2016 Rio de Janeiro Olympic Games

Brazilians greeted the long-awaited decision of making Rio de Janeiro the host of the 2016 Olympic Games with tremendous exhilaration. Although Rio’s fantastic natural beauty certainly added to its attraction in hosting the games, its alarming rates of urban crime and violence largely associated with drug trafficking immediately triggered worldwide criticism, and put at issue its ability to guarantee the security for the games. Brazilians have been vying for a position as an emerging global economy and understand the importance of the Games for international prestige. This makes the stakes very high when hosting the Olympic Games in the wake of the 2014 Soccer World Cup, which will also be held in Brazil. This paper explores these criticisms and assesses Rio’s ability to prepare for this important event. The paper further explores the consensus that Brazilians will be more equipped to address actions taken by organized crime capable of affecting the Olympic Games than to face a terrorist attack. Brazil – and Rio – does not figure in the “terrorism map” as a region particularly linked to terrorism. Aside from uncorroborated suspicions of activities by terrorist organizations on the Tri-Border region (Argentina, Brazil, and Paraguay), Brazil does not elicit many concerns regarding terrorism.1 Yet, there is no way to guarantee that terrorist organizations will not try to make use of the 2016 Rio Olympic Games to advance their agenda. This being in mind, Rio and Brazil in general face a long road ahead to prepare, prevent, protect and respond to a possible terrorist attack during the 2016 Olympics. It is clear that prevention and preparation towards potential threats to the Games must necessarily include cooperation and exchange of best practices with other countries. 1 U.S. Department of State has confirmed that this area may have been used to transport weapons and conduct financial affairs in the past. This type of activity has been made more difficult with the fortification of border controls in more recent times.

The mediating effect of innovation on the relationship between corporate reputation and performance in U.S. firms

In recent years, corporate reputation has gained the attention of many scholars in the strategic management and related fields. There is a general consensus that higher corporate reputation is positively related to firm success or performance. However, the link is not always straightforward; as a result, it calls for researchers to dedicate their efforts to investigate the causes and effects of firm reputation and how it is related to performance. In this doctoral dissertation, innovation is suggested as a mediating variable in this relationship. Innovation is a critical factor for firm success and survival. Highly reputed firms are in a more advantageous position to attract critical resources for innovation such as human and financial capital. These firms face constant pressure from external stakeholders, e.g. the general public, or customers, to achieve and remain at high levels of innovativeness. As a result, firms are in constant search, internally or externally, for new technologies expanding their knowledge base. Consequently, these firms engage in firms acquisitions. In the dissertation, the author assesses the effects of domestic versus international acquisitions as well as related versus unrelated acquisitions on the level of innovativeness and performance. Building upon an established measure of firm-level degree of internationalization (DOI), the dissertation proposes a more detailed and enhanced measure for the firm's DOI. It is modeled as an interaction effect between corporate reputation and resources for innovation. More specifically, firms with higher levels of internationalization will have access to resources for innovation, i.e. human and financial capital, at a global scale. Additionally, the distance between firms and higher education institutions, i.e. universities, is considered as another interaction effect for the human capital attraction. The dissertation is built on two theoretical frameworks, the resource-based view of the firm and institutional theory. It studies 211 U.S. firms using a longitudinal panel data structure from 2006 to 2012. It utilizes a linear dynamic panel data estimation methodology for its hypotheses analyses. Results confirm the hypotheses proposed in the study.

Trans Terrains: Gendered Embodiments and Religious Landscapes in Yogyakarta, Indonesia

Transgendered Indonesians live in the fourth most populated nation in the world with more Muslims than any other country. This thesis summarizes an ethnography conducted on one religiously oriented male-to-female transgender community known in the city of Yogyakarta as the waria. This study analyzes the waria’s gender and religious identities from an emic and etic perspective, focusing on how individuals comport themselves inside the world’s first transgender mosque-like institution called a pesantren waria. The waria take their name from the Indonesian words wanita (woman) and pria (man). I will chart how this male-to-female population create spaces of spiritual belonging and physical security within a territory that has experienced geo-religio-political insecurity: natural disasters, fundamentalist movements, and toppling dictatorships. This work illuminates how the waria see themselves as biologically male, not men. Anatomy is not what gives the waria their gender, their feminine expression and sexual attraction does. Although the waria self-identity as women/waria, in a religious context they perform as men, not women.

Public Service Motivation in Public and Nonprofit Service Providers: The Cases of Belarus and Poland

The work motivation construct is central to the theory and practice of many social science disciplines. Yet, due to the novelty of validated measures appropriate for a deep cross-national comparison, studies that contrast different administrative regimes remain scarce. This study represents an initial empirical effort to validate the Public Service Motivation (PSM) instrument proposed by Kim and colleagues (2013) in a previously unstudied context. The two former communist countries analyzed in this dissertation—Belarus and Poland— followed diametrically opposite development strategies: a fully decentralized administrative regime in Poland and a highly centralized regime in Belarus. The employees (n = 677) of public and nonprofit organizations in the border regions of Podlaskie Wojewodstwo (Poland) and Hrodna Voblasc (Belarus) are the subjects of study. Confirmatory factor analysis revealed three dimensions of public service motivation in the two regions: compassion, self-sacrifice, and attraction to public service. The statistical models tested in this dissertation suggest that nonprofit sector employees exhibit higher levels of PSM than their public sector counterparts. Nonprofit sector employees also reveal a similar set of values and work attitudes across the countries. Thus, the study concludes that in terms of PSM, employees of nonprofit organizations constitute a homogenous group that exists atop the administrative regimes. However, the findings propose significant differences between public sector agencies across the two countries. Contrary to expectations, data suggest that organization centralization in Poland is equal to—or for some items even higher than—that of Belarus. We can conclude that the absence of administrative decentralization of service provision in a country does not necessarily undermine decentralized practices within organizations. Further analysis reveals strong correlations between organization centralization and PSM for the Polish sample. Meanwhile, in Belarus, correlations between organization centralization items and PSM are weak and mostly insignificant. The analysis indicates other factors beyond organization centralization that significantly impact PSM in both sectors. PSM of the employees in the studied region is highly correlated with their participation in religious practices, political parties, or labor unions as well as location of their organization in a capital and type of social service provided.

Understanding the role of Dimethylsulfoniopropionate as a Potential Chemotactic Cue for Coral-Associated Bacteria

Most reef-building corals are known to engage in symbiosis not only with unicellular dinoflagellates from the genus, Symbiodinium, but they also sustain highly complex symbiotic associations with other microscopic organisms such as bacteria, fungi, and viruses. The details of these non-pathogenic interactions remain largely unclear. The impetus of this study is to gain a better understanding of the symbiotic interaction between marine bacteria and a variety of coral species representative of differing morphologies. Studies have shown that certain bacterial orders associate specifically with certain coral species, thus making the symbiotic synergy a non-random consortium. Consequently both corals and bacteria may be capable of emitting chemical cues that enables both parties to find one another and thus creating the symbiosis. One potential chemical cue could be the compound DMSP (Dimethylsulfoniopropionate) and its sulphur derivatives. Reef-building corals are believed to be the major producers of the DMSP and its derivatives during times of stress. As a result corals could potentially attract their bacterial consortium depending on their DMSP production. Corals may be able to adapt to fluctuating environmental conditions by changing their bacterial communities to that which may aid in survival. The cause of this attraction may stem from the capability of a variety of marine bacteria to catabolize DMSP into different metabolically significant pathways, which may be necessary for the survival of these mutualistic interactions. To test the hypothesis that coral-produced DMSP play a role in attracting symbiotic bacteria, this study utilized the advent of high-through sequencing paired with bacterial isolation techniques to properly characterize the microbial community in the stony coral Porites astreoides. We conducted DMSP swarming and chemotaxis assays to determine the response of these coral-associated bacterial isolates towards the DMSP compound at differing concentrations. Preliminary data from this study suggests that six out of the ten bacterial isolates are capable of conducting unidirectional motility; these six isolates are also capable of conducting swarming motility in the direction of an increasing DMSP concentration gradient. This would indicate that there is a form of positive chemotaxis on behalf of the bacteria towards the DMSP compound. By obtaining a better understanding of the dynamics that drive the associations between bacterial communities and corals, we can further aid in the protection and conservation processes for corals. Also this study would further elucidate the significance of the DMSP compound in the survival of corals under times of stress.

Understanding the role of Dimethylsulfoniopropionate as a Potential Chemotactic Cue for Coral-Associated Bacteria

Most reef-building corals are known to engage in symbiosis not only with unicellular dinoflagellates from the genus, Symbiodinium, but they also sustain highly complex symbiotic associations with other microscopic organisms such as bacteria, fungi, and viruses. The details of these non-pathogenic interactions remain largely unclear. The impetus of this study is to gain a better understanding of the symbiotic interaction between marine bacteria and a variety of coral species representative of differing morphologies. Studies have shown that certain bacterial orders associate specifically with certain coral species, thus making the symbiotic synergy a non-random consortium. Consequently both corals and bacteria may be capable of emitting chemical cues that enables both parties to find one another and thus creating the symbiosis. One potential chemical cue could be the compound DMSP (Dimethylsulfoniopropionate) and its sulphur derivatives. Reef-building corals are believed to be the major producers of the DMSP and its derivatives during times of stress. As a result corals could potentially attract their bacterial consortium depending on their DMSP production. Corals may be able to adapt to fluctuating environmental conditions by changing their bacterial communities to that which may aid in survival. The cause of this attraction may stem from the capability of a variety of marine bacteria to catabolize DMSP into different metabolically significant pathways, which may be necessary for the survival of these mutualistic interactions. To test the hypothesis that coral-produced DMSP play a role in attracting symbiotic bacteria, this study utilized the advent of high-through sequencing paired with bacterial isolation techniques to properly characterize the microbial community in the stony coral Porites astreoides. We conducted DMSP swarming and chemotaxis assays to determine the response of these coral-associated bacterial isolates towards the DMSP compound at differing concentrations. Preliminary data from this study suggests that six out of the ten bacterial isolates are capable of conducting unidirectional motility; these six isolates are also capable of conducting swarming motility in the direction of an increasing DMSP concentration gradient. This would indicate that there is a form of positive chemotaxis on behalf of the bacteria towards the DMSP compound. By obtaining a better understanding of the dynamics that drive the associations between bacterial communities and corals, we can further aid in the protection and conservation processes for corals. Also this study would further elucidate the significance of the DMSP compound in the survival of corals under times of stress.

Holocene Mg/Ca, alkenones, and light stable isotope measurements on the outer North Iceland shelf, sediment core MD99-2269

We present new Holocene century to millennial-scale proxies for the well-dated piston core MD99-2269 from Húnaflóadjúp on the North Iceland Shelf. The core is located in 365 mwd and lies close to the fluctuating boundary between Atlantic and Arctic/Polar waters. The proxies are: alkenone-based SST°C, and Mg/Ca SST°C estimates and stable d13C and d18O values on planktonic and benthic foraminifera. The data were converted to 60 yr equi-spaced time-series. Significant trends in the data were extracted using Singular Spectrum Analysis and these accounted for between 50% and 70% of the variance. A comparison between these data with previously published climate proxies from MD99-2269 was carried out on a data set which consisted of 14-variable data set covering the interval 400-9200 cal yr BP at 100 yr time steps. This analysis indicated that the 1st two PC axes accounted for 57% of the variability with high loadings clustering primarily into "nutrient" and "temperature" proxies. Clustering on the 100 yr time-series indicated major changes in environment at ~6350 and ~3450 cal yr BP, which define early, mid- and late Holocene climatic intervals. We argue that a pervasive freshwater cap during the early Holocene resulted in warm SST°s, a stratified water column, and a depleted nutrient supply. The loss of the freshwater layer in the mid-Holocene resulted in high carbonate production, and the late Holocene/neoglacial interval was marked by significantly more variable sea surface conditions.

Estudo in silico das interações da protease NS3-NS2B de DENV-2 com o inibidor peptídico Bz-nKRR-H com finalidades terapêuticas

Dengue virus is an important patogen that causes Dengue desease in all world, and belongs to Flavivirus gender. The virus consists of enveloped RNA with a single strand positive sense, 11Kb genome. The RNA is translated into a polyprotein precursor, wich is cleaved into 3 structural proteins (C, prM e E) and 7 non-structural proteins (NS1, NS2A, NS2B, NS3, NS4A, NS4B e NS5). The NS3 is a multifunctional protein, that besides to promote the polyprotein precursor cleavage, also have NTPase, helicase and RTPase activity. The NS3 needs a hydrophilic segment of 40 residues from the transmembrane NS2B protein (who acts like cofator) to realize this functions. Actually, there's no vacines available on the market, and the treatment are just symptomatic. The tetrapeptide inhibitor Bz-Nle-Lys-Arg-Arg-H (Ki de 5,8-7,0 M) was showed as a potent inhibitor μ for NS3prot in Dengue virus. That is a inteligent alternative to treat the dengue desease. The present work aimed analyse the interactions of the ligand bounded to the activity site to provid a clear and depth vision of that interaction. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant = 20 ε and 80 was used. The results demonstrate that the interaction energy of the system reached convergence at 13.5 A. Within a radius of 13,5A the most important residues were identified. Met49, Met84 and Asp81 perform interactions of hydrogen with the ligant. The Asp79 and Asp75 residues present high energy of attraction. Arg54, Arg85 and Lys 131 perform hydrogen interactions with the ligand, however, appear in BIRD graph having high repulsion energy with the inhibitor. The data also emphasizes the importance of residue Tyr161 and the involvement of the catalytic triad composed by Asp75, His51 and Ser135

Ícones urbanos na cidade de Natal: arquitetura e desenvolvimento urbano na cidade do sol e mar

Natal has come through major changes in the last 150 years, since the actions of city beautification, in the 19th century, until the present day, when such transformations start to have the objective of including the city in the competition for the attraction of the capital flows and consumption, domestically and in a foreign sense. It is thought that the first initiatives aimed at increasing tourism in Natal occurred in the 1960s, however, it became apparent that only from the 1980s was there a significant increase in tourist activities in Natal and the Metropolitan Region, especially on the east coast of the state of Rio Grande do Norte, leading to an expansion of the labour market, the significant increase of foreign investment, territorial changes of great impact and the production of buildings primarily intended for the hotel industry and second residence for European tourists. Since then, the incentives for tourist activity in the state have been maintained and even increased, based on tourism aimed at natural beauties, local cuisine and events, which transformed the tourist activity in one of the main sources of foreign exchange for the city of Natal. In the early 21st century, the construction of high-rise condominiums, monuments (including the designer ones), such as the Parque da Cidade, designed by Oscar Niemeyer, were already established. Also, shopping centers and, in order to host the World Cup, the new football stadium, the Arena das Dunas, among others, which were aimed at local and foreign consumers, especially European, stood out in the city. It is understood that these new buildings, monuments and also renovations and restorations that were deployed in the city of Natal aimed at constructing a new identity for the city, within the process of capitalist development and urban spectacle. It is considered that the monuments and the iconic buildings are attributes of the cities aimed at selling locations as goods, establishing a new urban environment, a new role as cities, which aimed at seeking greater autonomy from the nation-state. In this research, it was sought to analyze the architectural object, that is, buildings and monuments built or restored in Natal and its relevance to the city marketing promoted by the city itself. It was found that, indeed, such buildings and monuments are inserted in contemporary architectural production as a basis for increasing the competitive nature of Natal. In addition, they reveal a capitalist mode of production, supported by public resources, operating in the production of urban space with a view to repeating the hegemonic model of a competitive city

Investimentos internacionais e a valorização imobiliária dos municípios de Maxaranguape e Rio do Fogo

Since the middle of 1970´s the world has been undergoing significant transformations, comes in a new era of global capital accumulation, and starts the called productive restructuring. This restructuring is materialized spatially through the reconfiguration of territory, redefining its uses and providing a new spatial structure. With regard to native of Rio Grande do Norte territory, there is, from the 1980s, the emergence of new economic activities, among which stand out tourism, which become stimulated from government policies. In this context, has stood the east coast of the state, because its beaches have recognized scenic appeal and environmental quality. Therewith business opportunity, international investors ended up investing in this portion of Rio Grande do Norte´s territory, especially over the last decade. The expansion of this process, to the north coast, resulted in the emergence of intense property dynamics in the municipalities of Maxaranguape and Rio do Fogo. The low value of the property and buildings, compared to the European market and the availability of real property, were the main factors that explain the attraction of such investors, who are now seen as new business opportunities with high rates of profitability, in tropical areas, hitherto remote geographical location of the economic system. Therefore, the objective of the research is to analyze to what extent the International Investment promoted the appreciation of property in the municipalities of Maxaranguape and Rio do Fogo. The time frame covers the period among 2000- 2013. The methodology consisted of the following proceedings: surveys and analysis of data collected in the property registry office of the Maxaranguape and Rio do Fogo municipalities; interviews with public and private officials that were important for the analysis of spatial transformations and the recovery of the property that occurred in the municipalities studied; collection of secondary data from official bodies, such as IBGE, MTUR, SETUR, BNB etc. Analyzing the information and data that have been cataloged, it was concluded that this investments are reinforcing old leisure and tourism practices existing in the past in those territories and, shifted (creating new territorial arrangements) a significant part of the eastern coast zone areas of the state. Another consequence connected to this recent phenomenon refers to property’s increase in value that has occurred in this part of the state, episode which is directly connected to that event. Therefore, it is realize that the expansion and the incorporation of the capital territories reveal, in part, the strategies of the capitalist mode of production, which are evident in the search for better conditions of accumulation, expanding the alternative of use of the properties which occurs in selective way and uneven in the geographic space form. It is observed that the mechanisms that capital makes use to impose their practices can happen through the property’s increase in value market, meaning, thereby, that the reproduction of imbalances happens, often, through the marked property speculation with the fast increase in value of properties.

A relevância dos eventos culturais para a economia criativa - pesquisa qualitativa na Praia da Pipa, Tibau do Sul/RN

Creative industry has promoted and strengthened the growth of various economic sectors in Brazil and abroad, thus stimulating the local economy in places with attractive and innovative sceneries for the consumer market. This essay focuses on studying the relevance of cultural events for the creative economy, and these may contribute to the social, cultural and economic development in Pipa, located in Rio Grande do Norte (Brazil). Cultural events promote a themed and creative environment which has worked as attraction mechanism for the increase of cultural, gastronomic and social leisure consumptions. Cultural and thematic events has been held in Pipa, such as Festival Literário da Pipa, Fest Bossa & Jazz da Pipa, Festival Literário Alternativo da Pipa and Festival Gastronômico da Pipa, which can attract the local, state, national and international audience. The research is characterized as a qualitative research about the problem approach. The field research is characterized by the ethnographic approach, using the techniques of participant observation, semi-structured interviews and photographic record. With the research results, we can point that Pipa promotes cultural events that move the economic dynamics, social and cultural, inserting new cultural habits in this urban space, and in some cases, rescuing the history of the place. In each event, the economic and political forces connect themselves to promote the infrastructure of these events, supporting the provision of services and products from the creative and cultural sectors. The theming of the studied events plunges the audience into stories that may have (or not) a connection to the local history. Therefore, it is perceived that this work brings the light to a place that presents itself as the protagonist of the state of Rio Grande do Norte in terms of renewal and economic, social and cultural change in its infrastructure and its potential for tourist attraction from the creative and cultural sectors.

Estudo da sinterização e oxidação anódica na produção de um capacitor eletrolítico de nióbio

It seeks to find an alternative to the current tantalum electrolytic capacitors in the market due to its high cost. Niobium is a potential replacement for be lighter and cheaper than tantalum. They belong to the same table group periodically and thus exhibit several physical and chemical properties similar. Niobium is used in many technologically important applications, and Brazil has the largest reserves, around 96%. These electrolytic capacitors have high specific capacitance, so they can store high energy in small volumes compared to other types of capacitors. This is the main attraction of this type of capacitor because is growing demand in the production of capacitors with capacitance specifies increasingly high, this because of the miniaturization of various devices such as GPS devices, televisions, computers, phones and many others. The production route of the capacitor was made by powder metallurgy. The initial niobium poder was first characterized by XRD, SEM and laser particle size to then be sieved into particle size 400mesh. The powder was then compacted at pressure of 150MPa and sintered at 1400, 1450 and 1500°C using two sintering time 30 and 60min. Sintering is an important part of the process as it affects properties as porosity and surface cleaning of the samples, which greatly affected the quality of the capacitor. After sintering the samples were underwent a process of anodic oxidation (anodizing), which created a thin film of niobium pentoxide over the whole surface of the sample, this film is the dielectric capacitor. The anodizing process variables influenced a lot in film formation and consequently the capacitor. The samples were characterized by electrical measurements of capacitance, loss factor and ESR (equivalent series resistance). The sintering has affected the porosity and in turn the specific area of the samples. The capacitor area is directly related to the capacitance, that is, the higher the specific area is the capacitance. Higher sintering temperatures decrease the surface area but eliminate as many impurities. The best results were obtained at a temperature of 1400°C with 60 minutes. The most interesting results were compared with the specific capacitance and ESR for all samples.

Estudo da sinterização e oxidação anódica na produção de um capacitor eletrolítico de nióbio

It seeks to find an alternative to the current tantalum electrolytic capacitors in the market due to its high cost. Niobium is a potential replacement for be lighter and cheaper than tantalum. They belong to the same table group periodically and thus exhibit several physical and chemical properties similar. Niobium is used in many technologically important applications, and Brazil has the largest reserves, around 96%. These electrolytic capacitors have high specific capacitance, so they can store high energy in small volumes compared to other types of capacitors. This is the main attraction of this type of capacitor because is growing demand in the production of capacitors with capacitance specifies increasingly high, this because of the miniaturization of various devices such as GPS devices, televisions, computers, phones and many others. The production route of the capacitor was made by powder metallurgy. The initial niobium poder was first characterized by XRD, SEM and laser particle size to then be sieved into particle size 400mesh. The powder was then compacted at pressure of 150MPa and sintered at 1400, 1450 and 1500°C using two sintering time 30 and 60min. Sintering is an important part of the process as it affects properties as porosity and surface cleaning of the samples, which greatly affected the quality of the capacitor. After sintering the samples were underwent a process of anodic oxidation (anodizing), which created a thin film of niobium pentoxide over the whole surface of the sample, this film is the dielectric capacitor. The anodizing process variables influenced a lot in film formation and consequently the capacitor. The samples were characterized by electrical measurements of capacitance, loss factor and ESR (equivalent series resistance). The sintering has affected the porosity and in turn the specific area of the samples. The capacitor area is directly related to the capacitance, that is, the higher the specific area is the capacitance. Higher sintering temperatures decrease the surface area but eliminate as many impurities. The best results were obtained at a temperature of 1400°C with 60 minutes. The most interesting results were compared with the specific capacitance and ESR for all samples.

Generalized atoms in molecules approach (GAIM approach)

This thesis involves two parts. The first is a new-proposed theoretical approach called generalized atoms in molecules (GAIM). The second is a computational study on the deamination reaction of adenine with OH⁻/nH₂O (n=0, 1, 2, 3) and 3H₂O. The GAIM approach aims to solve the energy of each atom variationally in the first step and then to build the energy of a molecule from each atom. Thus the energy of a diatomic molecule (A-B) is formulated as a sum of its atomic energies, EA and EB. Each of these atomic energies is expressed as, EA = Hᴬ + Vₑₑᴬᴬ + 1/2Vₑₑᴬ<>ᴮ EB = Hᴮ + Vₑₑᴮᴮ + 1/2Vₑₑᴬ<>ᴮ where; Hᴬ and Hᴮ are the kinetic and nuclear attraction energy of electrons of atoms A and B, respectively; Vₑₑᴬᴬ and Vₑₑᴮᴮ are the interaction energy between the electrons on atoms A and B, respectively; and Vₑₑᴬ<>ᴮ is the interaction energy between the electrons of atom A with the electrons of atom B. The energy of the molecule is then minimized subject to the following constraint, |ρA(r)dr + |ρB(r)dr = N where ρA(r) and ρB(r) are the electron densities of atoms A and B, respectively, and N is the number of electrons. The initial testing of the performance of GAIM was done through calculating dissociation curves for H₂, LiH, Li₂, BH, HF, HCl, N₂, F₂, and Cl₂. The numerical results show that GAIM performs very well with H₂, LiH, Li₂, BH, HF, and HCl. GAIM shows convergence problems with N₂, F₂, and Cl₂ due to difficulties in reordering the degenerate atomic orbitals Pₓ, Py, and Pz in N, F, and Cl atoms. Further work for the development of GAIM is required. Deamination of adenine results in one of several forms of premutagenic lesions occurring in DNA. In this thesis, mechanisms for the deamination reaction of adenine with OH⁻/nH₂O, (n = 0, 1, 2, 3) and 3H₂O were investigated. HF/6-31G(d), B3LYP/6-31G(d), MP2/6-31G(d), and B3LYP/6-31+G(d) levels of theory were employed to optimize all the geometries. Energies were calculated at the G3MP2B3 and CBS-QB3 levels of theory. The effect of solvent (water) was computed using the polarizable continuum model (PCM). Intrinsic reaction coordinate (IRC) calculations were performed for all transition states. Five pathways were investigated for the deamination reaction of adenine with OH⁻/nH₂O and 3H₂O. The first four pathways (A-D) begin with by deprotonation at the amino group of adenine by OH⁻, while pathway E is initiated by tautomerization of adenine. For all pathways, the next two steps involve the formation of a tetrahedral intermediate followed by dissociation to yield products via a 1,3-hydrogen shift. Deamination with a single OH⁻ has a high activation barrier (190 kJ mol⁻¹ using G3MP2B3 level) for the rate-determining step. Addition of one water molecule reduces this barrier by 68 kJ mol⁻¹ calculated at G3MP2B3 level. Adding more water molecules decreases the overall activation energy of the reaction, but the effect becomes smaller with each additional water molecule. The most plausible mechanism is pathway E, the deamination reaction of adenine with 3H₂O, which has an overall G3MP2B3 activation energy of 139 and 137 kJ mol⁻¹ in the gas phase and PCM, respectively. This barrier is lower than that for the deamination with OH⁻/3H₂O by 6 and 2 kJ mol⁻¹ in the gas phase and PCM, respectively.