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Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals
dc.contributor.author | Camacho Montes, Hector | |
dc.date.accessioned | 2024-12-13T18:16:34Z | |
dc.date.available | 2024-12-13T18:16:34Z | |
dc.date.issued | 2024-02-06 | es_MX |
dc.identifier.uri | https://cathi.uacj.mx/20.500.11961/29600 | |
dc.description.abstract | This study focuses on the use of Density Functional Theory calculations with two main approaches: computational chemistry and computational physics. The following three cases were considered for the derivation: (I) computational chemistry using the M06 hybrid functional, (II) computational chemistry using the standard PBE functional including vdW interactions, and (III) computational physics using the standard PBE functional including vdW interactions and periodic boundary conditions. | es_MX |
dc.description.uri | https://www.sciencedirect.com/science/article/abs/pii/S109332632400024X | es_MX |
dc.language.iso | en | es_MX |
dc.relation.ispartof | Producto de investigación IIT | es_MX |
dc.relation.ispartof | Instituto de Ingeniería y Tecnología | es_MX |
dc.rights | Atribución-NoComercial-SinDerivadas 2.5 México | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.5/mx/ | * |
dc.subject | Density Functional Theory Calculations | es_MX |
dc.subject | Computational chemistry | es_MX |
dc.subject | Dye sensitized solar cell | es_MX |
dc.subject.other | info:eu-repo/classification/cti/7 | es_MX |
dc.title | Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals | es_MX |
dc.type | Artículo | es_MX |
dcterms.thumbnail | http://ri.uacj.mx/vufind/thumbnails/rupiiit.png | es_MX |
dcrupi.instituto | Instituto de Ingeniería y Tecnología | es_MX |
dcrupi.cosechable | Si | es_MX |
dcrupi.volumen | 128 | es_MX |
dc.identifier.doi | https://doi.org/10.1016/j.jmgm.2024.108724 | es_MX |
dc.journal.title | Journal of Molecular Graphics and Modelling | es_MX |
dc.contributor.coauthorexterno | Leyva Aizpuru, Ana Paola | |
dc.contributor.coauthorexterno | Dominguez García, Rodrigo | |
dc.contributor.coauthorexterno | Guzmán Pando, Abimael | |
dc.contributor.coauthorexterno | Camarillo Cisneros, Javier | |
dcrupi.impactosocial | Sí, se enfoca en las fuentes alternas de energía. | es_MX |
dcrupi.vinculadoproyext | No | es_MX |
dcrupi.pronaces | Energía y Cambio Climático | es_MX |
dcrupi.vinculadoproyint | No | es_MX |