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Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE

descriptionPublicationkeyboard_double_arrow_right Article Under curationPublisher:Zenodo
Authors: Souza Junior, Edgar Teixeira de; leite alcantara, murilo; Paula B. Staudt; Coutinho, Joao; Rafael de P. Soares;

doi: 10.5281/zenodo.22199834

Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE

Abstract

Researchers from ILIMITED project partner Universidade de Aveiro (UAv) and colleagues from the Federal University of Rio Grande do Sul have co-authored the scientific article "Development of a COSMO-SAC Parametrization with Advanced QM Method TZVPD-FINE" published in the journal Industrial & Engineering Chemistry Research. The article highlights the development and validation of a new, high-accuracy parametrization for the COSMO-SAC model, a crucial tool in computational chemistry for estimating phase equilibria.

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