Author, as appears in the article.: Petrus, Enric; Buils, Jordi; Garay-Ruiz, Diego; Segado-Centellas, Mireia; Bo, Carles
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles / Buils Casasnovas, Jordi
Keywords: Dft Exploration Mechanisms Mode Nucleation mechanisms Polyoxometalates Speciatio Speciation
Abstract: Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant challenge, both in experimental and computational domains. POMSimulator is a new methodology that tackles this problem from a purely computational perspective. The methodology uses results from quantum mechanics based methods to automatically set up the chemical reaction network, and to build speciation models. As a result, it becomes possible to predict speciation and phase diagrams, as well as to derive new insights into the formation mechanisms of large molecular clusters. In this work we present the main features of the first open-source version of the software. Since the first report [Chem. Sci. 2020, 11, 8448-8456], POMSimulator has undergone several improvements to keep up with the growing challenges that were tackled. After four years of research, we recognize that the source code is sufficiently stable to share a polished and user-friendly version. The Python code, manual, examples, and install instructions can be found at .
Thematic Areas: Astronomia / física Chemistry Chemistry (all) Chemistry (miscellaneous) Chemistry, multidisciplinary Ciência da computação Ciências agrárias i Ciências biológicas i Ciências biológicas ii Computational mathematics Engenharias iv Farmacia General chemistry General medicine Interdisciplinar Materiais Química Saúde coletiva
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: jordi.buils@estudiants.urv.cat carles.bo@urv.cat
Author identifier: 0000-0001-9581-2922
Record's date: 2025-02-19
Paper version: info:eu-repo/semantics/publishedVersion
Paper original source: Journal Of Computational Chemistry. 45 (26): 2242-2250
APA: Petrus, Enric; Buils, Jordi; Garay-Ruiz, Diego; Segado-Centellas, Mireia; Bo, Carles (2024). POMSimulator: An open-source tool for predicting the aqueous speciation and self-assembly mechanisms of polyoxometalates. Journal Of Computational Chemistry, 45(26), 2242-2250. DOI: 10.1002/jcc.27389
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Entity: Universitat Rovira i Virgili
Journal publication year: 2024
Publication Type: Journal Publications
Repositori URV