Predicting and characterizing new molecular species at a high-level theoretical approach: HSeCl, HClSe, and SeCl

New molecular species HSeCl, HClSe, and SeCl were investigated at a high level of theory, CCSD(T), with a series of correlation consistent basis sets with extrapolation to the CBS limit. Account has been taken for valence-only and core-valence correlation effects, and of anharmonic effects on the vibrational frequencies. HSeCl is 43.25 kcal mol (1) more stable than HClSe. A barrier (Delta G(#)) of 47.20 kcal mol (1) separates these species. Internuclear distances are generally overestimated by 0.008 angstrom in the valence-only correlation calculations. Inclusion of anharmonicity leads to much improved vibrational frequencies. For SeCl, we estimate Delta H(f) (0 K) = 23.96 and Delta H(f) (298.15 K) = 24.64 kcal mol (1); for HSeCl, we had 4.20 and 4.97 kcal mol (1), respectively. (C) 2010 Elsevier B.V. All rights reserved.

Structural and spectroscopic properties of the diazocarbene radical (CNN) and its ions CNN(+) and CNN(-): a high-level theoretical investigation

The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of theory. Very accurate structural parameters for the states X(3)Sigma(-) and A(3)Pi of CNN, and X(2)Pi of both CNN(+) and CNN(-) were obtained with the UCCSD(T) method using correlated-consistent basis functions with extrapolations to the complete basis set limit, with valence only and also with all electrons correlated. Harmonic and anharmonic frequencies were obtained for all species and the Renner parameter and average frequencies evaluated for the Pi states. At the UCCSD(T)/CBS(T-5) level of theory, Delta(f)H(0 K) = 138.89 kcal/mol and Delta(f)H(298 K) = 139.65 kcal/mol were obtained for diazocarbene; for the ionization potential and the electron affinity of CNN, 10.969 eV (252.95 kcal/mol), and 1.743 eV (40.19 kcal/mol), respectively, are predicted. Geometry optimization was also carried out with the CASSCF/MRCI/CBS(T-5) approach for the states X(3)Sigma(-) A(3)Pi, and a(1)Delta of CNN, and with the CASSCF/MRSDCI/aug-cc-pVTZ approach for the states b(1)Sigma(+), c(1)Pi, d(1)Sigma(-), and B(3)Sigma(-), and excitation energies (T(e)) evaluated. Vertical energies were calculated for 15 electronic states, thus improving on the accuracy of the five transitions already described, and allowing for a reliable overview of a manifold of other states, which is expected to guide future spectroscopic experiments. This study corroborates the experimental assignment for the vertical transition X (3)Sigma(-) <- E (3)Pi.

Performance, carcass characteristics and gain cost of feedlot cattle fed a high level of concentrate and different feed additives

The objective of this study was to evaluate the effects of feeding cattle with isoprotein and isoenergetic diets, with and without the addition of polyclonal antibody preparation (PAP), yeasts (YST) or monensin sodium (MON) on performance, carcass characteristics and gain cost in feedlot. Ninety-five 20-month old bullocks (323.3±21.8 kg) were distributed in 25 pens. The completely randomized experimental design had a 2 × 2 + 1 factorial arrangement and the treatments were replicated 5 times. There was no effect of MON for DMI throughout the feedlot period; however, MON reduced the dry matter intake (DMI) in g/kg of BW in the first 28 days when compared with the other treatments. The gain cost decreased with MON addition in relation to the other treatments. Inclusion of YST decreased average daily gain (ADG), final body weight, hot carcass weight, carcass weight, gain to feed ratio and DMI in g/kg body weight, worsening feed conversion and increasing the gain cost in the feeding periods. Inclusion of PAP increased ADG and decreased the gain cost, besides improving feed conversion. For MON and PAP, a difference was found for kidney-pelvic fat and kidney-pelvic fat per 100 kg of hot carcass weight. For MON and YST, there was a difference in ADG, feed conversion, gain cost and carcass yield and kidney-pelvic fat per 100 kg of hot carcass. Treatment YST worsened performance in relation to the non-supplemented treatments. Feeding PAP to animals did not influence performance and carcass characteristics of bullocks in feedlot negatively. Thus, PAP shows potential to substitute MON in cattle feeding using isoprotein and isoenergetic diets.

Application of a serum/protein-free medium for the growth of mammalian cell lines and high level production of classical, variant and very virulent strain of infectious bursal disease virus (IBDV)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Improvement and evaluation of the MS2SV for mixed systems design described in abstraction high level

This paper presents an important improvement of the MS2SV tool. The MS2SV performs the translation of mixed systems developed in MATLAB / Simulink for a structural or behavioral description in VHDL-AMS. Previously, the MS2SV translated only models of the LIB MS2SV library. This improvement allows designer to create your own library to translation. As case study was used a rudder controller employed in an unmanned aerial vehicle. For comparison with the original model the VHDL-AMS code obtained by the translation was simulated in SystemVision environment. The results proved the efficiency of the tool using the translation improvement proposed in this paper.

Finding best urban routes based on analyses of high level and IOPT Petri net models

This paper presents a tool that combines two kinds of Petri Net analyses to set the fastest routes to one vehicle in a bounded area of traffic urban. The first analysis consists of the discovery of possible routes in a state space generated from an IOPT Petri net model given the initial marking as the vehicle position. The second analysis receives the routes found in the first analysis and calculates the state equations at incidence matrix created from the High Level Petri net model to define the fastest route for each vehicle that arrive in the roads. It was considered the exchange of information between vehicle and infrastructure (V2I) to get the position and speed of all vehicles and support the analyses. With the results obtained we conclude that is possible optimizing the urban traffic flow if this tool is applied to all vehicles in a bounded urban traffic. © 2012 IEEE.

Informe del Noveno Período de Sesiones del Comité de Expertos Gubernamentales de Alto Nivel, dedicado a la ciencia y la tecnología para el desarrollo = Report of the Ninth Session of the Committee of High-Level Government Experts: science and technology for development

Presenta la organizacion de los trabajos y el resumen de los debates de la reunion del CEGAN, realizada en Montevideo entre el 23 y el 24 de enero de 1984 en la cual se trataron la evaluacion de la aplicacion del Programa de Accion de Viena sobre ciencia y tecnologia para el desarrollo en America Latina, las propuestas de medidas y acciones futuras y las recomendaciones a los organos internacionales y regionales.

Informe del Octavo Período de Sesiones del Comité de Expertos Gubernamentales de Alto Nivel: evaluación de la instrumentación de la Estrategia Internacional del Desarrollo para América Latina y el Caribe teniendo en cuenta la crisis económica internacional = Report of the Eighth Session of the Committee of High-Level Government Experts: appraisal of the implementation of the International Development Strategy for Latin America and the Caribbean, taking into account the current international economic crisis

Presenta la organizacion de los trabajos y el resumen de los debates de la reunion que tuvo como objetivo evaluar la actual situacion economica y social de America Latina y el Caribe, y el cumplimiento de las politicas y medidas del programa de accion regional.