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	Provedor de dados BABT (1) Scientia Agricola (1) Autor Behzadi,Hannaneh (1) Kiani,Farhoush (1) Kihara,Job (1) Koala,Saidou (1) Koohyar,Fardad (1) Savini,Isaac (1) Mais... Palavra-chave Cation (2) Ab initio (1) Anion (1) Asparagine (1) Atomic charge (1) Calcium (1) DFT (1) Dissociation constant (1) Phosphorus (1) Mais... Tipo do documento Info:eu-repo/semantics/article (2) Ano 2015 (2) País Brazil (2) Idioma Inglês (2)		Ordenar por:  Relevância Autor Título Ano Registros recuperados: 2 Primeira ... 1 ... Última Thermodynamic study of asparagine and glycyl-asparagine using computational methods BABT Kiani,Farhoush; Behzadi,Hannaneh; Koohyar,Fardad. This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work. Tipo: Info:eu-repo/semantics/article Palavras-chave: Dissociation constant; DFT; Ab initio; Atomic charge; Asparagine; Cation. Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-89132015000300477 Minjingu phosphate rock availability in low-pH highly weathered soil as affected by added salts Scientia Agricola Savini,Isaac; Koala,Saidou; Kihara,Job. Concentrations and identity of ions in the soil solution may affect soil phosphorus (P) reactions and P availability. In this study, the magnitude of these reactions was evaluated following the application of Minjingu phosphate rock (MPR) combined with chloride and carbonate salts of Na and Ca within an incubation experiment. Twenty-one days later NaOH-P and HCl-P were determined. This investigation was undertaken with the aim of identifying the role of Ca-ion activity in the liquid phase on the solubilization of MPR and formation of insoluble Ca-P phases. The increase in pH was higher with Na2CO3 than with CaCO3, while both CaCl2 and NaCl resulted in slight decreases in pH. The dissolution of MPR was higher overall when MPR was applied singularly than for... Tipo: Info:eu-repo/semantics/article Palavras-chave: Phosphorus; Anion; Cation; Calcium. Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-90162015000500440 Registros recuperados: 2 Primeira ... 1 ... Última

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