Open AccessDevelopment of a Direct Method to Calculate pKa Using Electronic Structure Methods
Author(s) -
Felipe Ribeiro Dutra,
Rogério Custódio
Publication year - 2020
Language(s) - English
Resource type - Conference proceedings
DOI - 10.21826/viiiseedmol202016
Subject(s) - solvation , molecule , proton , set (abstract data type) , aqueous solution , chemistry , computational chemistry , density functional theory , biological system , computer science , chemical physics , statistical physics , physics , quantum mechanics , organic chemistry , biology , programming language