Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2023

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

H. Mert Polat
  • Fonction : Auteur
Houriez Céline
Othonas Moultos
Thijs Vlugt

Domaines

Chimie

Dates et versions

hal-04426374 , version 1 (30-01-2024)

Identifiants

Citer

H. Mert Polat, Frédérick de Meyer, Houriez Céline, Othonas Moultos, Thijs Vlugt. Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software. Journal of Chemical Theory and Computation, 2023, 19 (9), pp.2616-2629. ⟨10.1021/acs.jctc.3c00144⟩. ⟨hal-04426374⟩
5 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More