[ASAP] Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00144

Source: Journal of Chemical Theory and Computation - April 20, 2023 Category: Chemistry Authors: H. Mert Polat, Fre ́dérick de Meyer, Céline Houriez, Othonas A. Moultos, and Thijs J. H. Vlugt Source Type: research