Autor según el artículo: Pablo-García S; Álvarez-Moreno M; López N
Departamento: Química Física i Inorgànica
Autor/es de la URV: Lopez Alonso, Nuria
Palabras clave: Very large systems Transition state Total-energy calculations Points Online database Models Minimum energy point Machine Information science Heterogeneous catalysis Fully automated Feasible solution Fair data Discovery Database Computational chemistry Chemical information Chemical analysis Catalytic applications Catalysis Avoidhumans
Resumen: The growing generation of data and their wide availability has led to the development of tools to produce, analyze, and store this information. Computational chemistry studies, especially catalytic applications, often yield a vast amount of chemical information that can be analyzed and stored using these tools. In this manuscript, we present a framework that automatically performs a fully automated procedure consisting of the transfer of an adsorbate from a known metal slab to a new metal slab with similar packing. Our method generates the new geometry and also performs the required calculations and analysis to finally upload the processed data to an online database (ioChem-BD). Two different implementations have been built, one to relocate minimum energy point structures and the second to transfer transition states. Our framework shows good performance for the minimum point location and a decent performance for the transition state identification. Most of the failures occurred during the transition state searches and needed additional steps to fully complete the process. Further improvements of our framework are required to increase the performance of both implementations. These results point to theavoidhumanpath as a feasible solution for studies on very large systems that require a significant amount of human resources and, in consequence, are prone to human errors.
Áreas temáticas: Química Quantum science & technology Physics, atomic, molecular & chemical Physical and theoretical chemistry Medicina ii Medicina i Mathematics, interdisciplinary applications Materiais Matemática / probabilidade e estatística Interdisciplinar Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Condensed matter physics Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Ciência da computação Chemistry, physical Biotecnología Biodiversidade Atomic and molecular physics, and optics Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: nuria.lopez@urv.cat
Fecha de alta del registro: 2024-07-27
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://onlinelibrary.wiley.com/doi/10.1002/qua.26382
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: International Journal Of Quantum Chemistry. 121 (1):
Referencia de l'ítem segons les normes APA: Pablo-García S; Álvarez-Moreno M; López N (2021). Turning chemistry into information for heterogeneous catalysis. International Journal Of Quantum Chemistry, 121(1), -. DOI: 10.1002/qua.26382
DOI del artículo: 10.1002/qua.26382
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2021
Tipo de publicación: Journal Publications