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Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5

[Image: see text] Herein, we propose a novel computational protocol that enables calculating free energies with improved accuracy by combining the best available techniques for enthalpy and entropy calculation. While the entropy is described by enhanced sampling molecular dynamics techniques, the en...

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Detalles Bibliográficos
Autores principales:	De Wispelaere, Kristof, Plessow, Philipp N., Studt, Felix
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9955322/ https://www.ncbi.nlm.nih.gov/pubmed/36855690 http://dx.doi.org/10.1021/acsphyschemau.2c00020

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