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

por Polat, H. Mert, de Meyer, Frédérick, Houriez, Céline, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2023

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

por Polat, H. Mert, Salehi, Hirad S., Hens, Remco, Wasik, Dominika O., Rahbari, Ahmadreza, de Meyer, Frédérick, Houriez, Céline, Coquelet, Christophe, Calero, Sofia, Dubbeldam, David, Moultos, Othonas A., Vlugt, Thijs J. H.
Publicado 2021