Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces

Characterisation of the topography of metal additive surface features with different measurement technologies

The challenges of measuring the surface topography of metallic surfaces produced by additive manufacturing are investigated. The differences between measurements made using various optical and non-optical technologies, including confocal and focus-variation microscopy, coherence scanning interferometry and x-ray computed tomography, are examined. As opposed to concentrating on differences which may arise through computing surface texture parameters from measured topography datasets, a comparative analysis is performed focussing on investigation of the quality of the topographic reconstruction of a series of surface features. The investigation is carried out by considering the typical surface features of a metal powder-bed fusion process: weld tracks, weld ripples, attached particles and surface recesses. Results show that no single measurement technology provides a completely reliable rendition of the topographic features that characterise the metal powder-bed fusion process. However, through analysis of measurement discrepancies, light can be shed on where instruments are more susceptible to error, and why differences between measurements occur. The results presented in this work increase the understanding of the behaviour and performance of areal topography measurement, and thus promote the development of improved surface characterisation pipelines

The Bolivian Decentralization Process and the Role of Municipal Associations

This discussion paper looks at the Bolivian decentralization model. The objective of Bolivian decentralization is to consolidate the process of popular participation, and to promote regional economic development by means of a more equitable distribution of national income and improved administration of public resources. The legal framework of Bolivian decentralization is established by two principled laws; firstly, the LPP, defines decentralization on the municipal level and represents a new dimension of governmental reform, creating an important link between the state and civil society. Second, the Law of Administrative decentralization (LAD-adm) organizes the structure of the executive power in each Department so as to underpin administrative decentralization. Overall the decentralization process in Bolivia can be seen as an important step towards restructuring the old centralized state into a more democratic one. However, as the social uprising and protests which took place in October 2003 show, the decentralization laws alone didn?t solve the economic and social problems in Bolivia

The gut microbiota of Colombians differs from that of Americans, Europeans and Asians

ABSTRACT: The composition of the gut microbiota has recently been associated with health and disease, particularly with obesity. Some studies suggested a higher proportion of Firmicutes and a lower proportion of Bacteroidetes in obese compared to lean people; others found discordant patterns. Most studies, however, focused on Americans or Europeans, giving a limited picture of the gut microbiome. To determine the generality of previous observations and expand our knowledge of the human gut microbiota, it is important to replicate studies in overlooked populations. Thus, we describe here, for the first time, the gut microbiota of Colombian adults via the pyrosequencing of the 16S ribosomal DNA (rDNA), comparing it with results obtained in Americans, Europeans, Japanese and South Koreans, and testing the generality of previous observations concerning changes in Firmicutes and Bacteroidetes with increasing body mass index (BMI). Results: We found that the composition of the gut microbiota of Colombians was significantly different from that of Americans, Europeans and Asians. The geographic origin of the population explained more variance in the composition of this bacterial community than BMI or gender. Concerning changes in Firmicutes and Bacteroidetes with obesity, in Colombians we found a tendency in Firmicutes to diminish with increasing BMI, whereas no change was observed in Bacteroidetes. A similar result was found in Americans. A more detailed inspection of the Colombian dataset revealed that five fiber-degrading bacteria, including Akkermansia, Dialister, Oscillospira, Ruminococcaceae and Clostridiales, became less abundant in obese subjects. Conclusion: We contributed data from unstudied Colombians that showed that the geographic origin of the studied population had a greater impact on the composition of the gut microbiota than BMI or gender. Any strategy aiming to modulate or control obesity via manipulation of this bacterial community should consider this effect

Effect of autoclave sterilisation and heat activated sodium hypochlorite irrigation on the performance of nickel-titanium rotary files against cyclic fatigue

The present study aims to assess the impact of heat-activated sodium hypochlorite (NaOCl) and/or autoclave sterilisation on the cyclic fatigue resistance (CFR) of heat-treated nickel-titanium rotary files used in root canal treatment. The CFR of One Curve (OC) files was evaluated under the following conditions: as received (Group 1; control), immersion in NaOCl at 23 ± 1ºC (Group 2), immersion in NaOCl at 60 ± 1ºC (Group 3), autoclave sterilisation at 135 1ºC (Group 4), combined treatment of autoclave sterilisation and immersion in NaOCl at 23 ± 1ºC (Group 5), and combined treatment of autoclave sterilisation and immersion in NaOCl at 60 ± 1ºC (Group 6). A simulated root canal in a zirconia block was utilised to test the performance of the files. All the types of treatments resulted in significant reductions in fracture resistance of the OC files. Immersion of the files in NaOCl at 23ºC revealed the smallest reduction, while combined treatment of autoclaving and immersion in NaOCl at 60ºC caused the greatest reduction. Autoclave sterilisation or exposure of OC files to 2.5% NaOCl adversely affect the cyclic fatigue life and increasing solution temperature or combined treatment caused additionally significant reduction in CFR

Resumos dos trabalhos técnico-científicos apresentados na reunião técnica sobre o estado da arte e ordenamento da pesca de peixes demersais nas regiões sudeste e sul do Brasil - CEPSUL/IBAMA – Itajaí/SC (04-08/12/2000)

REUNIÃO TÉCNICA SOBRE O ESTADO DA ARTE E ORDENAMENTO DA PESCA DE CAMARÕES NAS REGIÕES SUDESTE E SUL DO BRASIL. CEPSUL/IBAMA – ITAJAÍ/SC (07-11/11/2000) - RESUMO NÃO DISPONÍVELEste PDF inclui os resumos apresentados na REUNIÃO TÉCNICA SOBRE O ESTADO DA ARTE E ORDENAMENTO DA PESCA DE CAMARÕES NAS REGIÕES SUDESTE E SUL DO BRASIL. CEPSUL/IBAMA – ITAJAÍ/SC (07-11/11/2000).Estão inclusos os seguintes trabalhos:ANÁLISE DA DINÂMICA DA PESCA DE ARRASTO DO SUDESTE E SUL DO BRASIL, ENTRE 1997 E 1999, A PARTIR DE DESEMBARQUES REALIZADOS NO PORTO DE ITAJAÍ – SC. José Angel Alvarez Perez & Paulo Ricardo Pezzuto – p. 61-64AVALIAÇÃO DO ESTOQUE DE ABRÓTEA, Urophycis brasiliensis, A PARTIR DA ESTRUTURA DOS DESEMBARQUES EM SANTA CATARINA E RIO GRANDE DO SUL. Guilherme de Souza Soares & Humber Agrelli de Andrade – p. 65-65AVALIAÇÃO DO ESTOQUE DA LULA, Loligo plei, A PARTIR DE DADOS HISTÓRICOS DE CAPTURA E ESFORÇO DA PESCA DE ARRASTO DIRIGIDA NOS MESES DE VERÃO. José Angel Alvarez Perez – p. 67-69CAPTURA DE PEIXES DEMERSAIS PELA FROTA DE TRAINEIRAS DE ITAJAÍ –SC. Paulo Ricardo Schwingel – p. 71-71CARACTERÍSTICAS DA PESCA DEMERSAL POR EMBARCAÇÕES ARRENDADAS: PROGRAMA DE OBSERVADORES DE BORDO DO CONVÊNIO UNIVALI / MAPA. Roberto Wahrlich – p. 73-73A PESCA DE DEMERSAIS NA REGIÃO SUL NO PERÍODO COMPREENDIDO ENTRE 1976-1999. Manuel Haimovici – p. 75-75DINÂMICA POPULACIONAL DO LINGUADO BRANCO Paralichtys patagonicus, NA REGIÃO SUL DO BRASIL. Manuel Haimovici & Júlio Neves Araújo – p. 77-77ESTRUTURA E DINÂMICA DA FROTA DE PARELHAS DO ESTADO DE SÃO PAULO E ASPECTOS BIOLÓ­GICOS DOS PRINCIPAIS RECURSOS DEMERSAIS COSTEIROS DO SUDESTE DO BRASIL (23º - 29º S). Paula Maria Gênova de Castro – p. 79-84A PESCA DE ESPINHEL DE FUNDO PELA FROTA DO ESTADO DE SÃO PAULO. Antônio Olinto Ávila da Silva – p. 85-86ANÁLISE BIO-ECONÔMICA DA PESCA DE PARELHA NO SUDESTE DO BRASIL. Luiz Arnaud Britto de Castro – p. 87-88PESCA COM REDE DE EMALHAR DE FUNDO PARA A CAPTURA DE TAMBORIL (PEIXE-SAPO) NAS REGIÕES SUDESTE E SUL DO BRASIL. Fabio Hissa Vieira Hazin & Humberto Gomes Hazin – p. 89-89ANÁLISE COMPARATIVA DAS EMBARCAÇÕES NACIONAIS E ESTRANGEIRAS ARRENDADAS ATUANDO NA COSTA SUDESTE E SUL DO BRASIL: SUBSÍDIOS PARA O GERENCIAMENTO DA PESCA. Marcelo Sampaio – p. 91-9