Software for calculation of reservoir active capacity with the sequent-peak algorithm

It is presented a software developed with Delphi programming language to compute the reservoir's annual regulated active storage, based on the sequent-peak algorithm. Mathematical models used for that purpose generally require extended hydrological series. Usually, the analysis of those series is performed with spreadsheets or graphical representations. Based on that, it was developed a software for calculation of reservoir active capacity. An example calculation is shown by 30-years (from 1977 to 2009) monthly mean flow historical data, from Corrente River, located at São Francisco River Basin, Brazil. As an additional tool, an interface was developed to manage water resources, helping to manipulate data and to point out information that it would be of interest to the user. Moreover, with that interface irrigation districts where water consumption is higher can be analyzed as a function of specific seasonal water demands situations. From a practical application, it is possible to conclude that the program provides the calculation originally proposed. It was designed to keep information organized and retrievable at any time, and to show simulation on seasonal water demands throughout the year, contributing with the elements of study concerning reservoir projects. This program, with its functionality, is an important tool for decision making in the water resources management.

Silver(I) complexes with symmetrical Schiff bases: Synthesis, structural characterization, DFT studies and antimycobacterial assays

Synthesis, structural and spectroscopic characterizations, molecular modeling and antimycobacterial assays of new silver(I) complexes with two Schiff bases - MBDA and MBDB - are reported. The complexes [Ag(MBDA) 2]NO3, or AgMBDA, and [Ag(MBDB)NO3] or AgMBDB, were obtained by the reaction of the respective ligands with silver(I) nitrate in methanol. The Schiff bases were previously obtained by mixing ethylenediamine or 1,3-diaminopropane with p-anisaldehyde. The characterizations of the complexes were based on elemental (C, H and N) and thermal (TG-DTA) analyses and 13C and 1H NMR and FT-IR spectroscopic measurements, as well as X-ray structure determination for AgMBDA. Spectroscopic data predicted by DFT calculations are in agreement with the experimental data for the AgMBDA complex. The AgMBDA complex has a monomeric structure with a molar proportion 1:2 Ag/ligand, while AgMBDB presents a 1:1 proportion. The complexes AgMBDA and AgMBDB showed to be more effective against Mycobacterium tuberculosis than antibacterial agent silver sulfadiazine - SSD. © 2013 Elsevier Ltd. All rights reserved.

Estudo da interação entre flavonóides e a albumina do soro humano

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Produção de minitubérculos de batata-semente em sistemas hidropônicos NFT, DFT e Aeroponia

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

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

Use of sample size calculation in scientific research in Brazilian Physical Education journals

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

Metodologia computacional baseada em DFT, para compreensão de processos eletródicos em fases intermetálicas ordenadas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Preparation, thermal characterization, and DFT study of the bacterial cellulose

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

Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

APPROXIMATE CALCULATION OF SUMS I: BOUNDS FOR THE ZEROS OF GRAM POLYNOMIALS

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

An Efficient Parallel Algorithm for Multiple Sequence Similarities Calculation Using a Low Complexity Method

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

Improvements in the score matrix calculation method using parallel score estimating algorithm

The increasing amount of sequences stored in genomic databases has become unfeasible to the sequential analysis. Then, the parallel computing brought its power to the Bioinformatics through parallel algorithms to align and analyze the sequences, providing improvements mainly in the running time of these algorithms. In many situations, the parallel strategy contributes to reducing the computational complexity of the big problems. This work shows some results obtained by an implementation of a parallel score estimating technique for the score matrix calculation stage, which is the first stage of a progressive multiple sequence alignment. The performance and quality of the parallel score estimating are compared with the results of a dynamic programming approach also implemented in parallel. This comparison shows a significant reduction of running time. Moreover, the quality of the final alignment, using the new strategy, is analyzed and compared with the quality of the approach with dynamic programming.

Asymmetric and Symmetric Triazenido Cyclopalladated Complexes: Synthesis, Structural Analysis and DFT Calculations

The reaction of [Pd{dmba}(l-N3)]2 (dmba = N,N-dimethylbenzylamine) with 1-(2-fluorophenyl)-3-(4- nitrophenyl)triazenido (L1 ) or 1,3-bis(4-nitrophenyl)triazenido (L2 ) anions, in methanol, and subsequent treatment with pyridine (py) allows the preparation of the corresponding cyclopalladated compounds [Pd(dmba)(L1 )(py)] (1) and [Pd(dmba)(L2 )(py)]py (2). The acentric mononuclear entities of (1) and (2) are connected by weak intermolecular non-classical CAHC hydrogen bonds, which results in 2-D arrangements by translation, along the [1 0 0] and [0 01] crystallographic directions, respectively.

DFT + U Simulation of the Ti4O7-TiO2 Interface

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