CV Lattes
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Universidade Estadual de Campinas (UNICAMP). Instituto de Química (IQ) (Institutional affiliation from the last research proposal) Birthplace: Brazil
graduation at Química from Universidade Estadual do Oeste do Paraná (2018). Has experience in Chemistry, focusing on Chemistry, acting on the following subjects: compostos de auto-organização, mofs, luminescência and catálise. (Source: Lattes Curriculum)
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A preliminary alternative for the calculation of pKa of monoprotic acids based on the direct aqueous reaction was developed by the authors, showing an excellent agreement between values calculated with electronic structure methods and experimental data. The methodology is simple and is based on a selective adjustment of Gibbs energy for the solvated proton (Gaq(H+)). The present study int…
Recent studies have demonstrated the efficiency of methodologies that predict pKa directly in the aqueous phase, without the use of thermodynamic cycles. A preliminary alternative for pKa calculation based on the direct reaction was developed by the authors, demonstrating an excellent agreement between values calculated with electronic structure methods and experimental data. The present …
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