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Substituent Effects in the Thermal Decomposition of 1,2,4-Triazol-3(2H)-Ones and Their Thione Analogues: A DFT Study with Functional Performance
ArticleAbstract: This computational study investigates the thermal decomposition of 1,2,4-triazol-3(2H)-ones and theiPalabras claves:DFT, Igm, kinetics, NBO, reaction mechanisms, regioselective, triazoleAutores:Córdova-Sintjago T.C., José Luis Paz, Loroño M.A., Rosalinda Ipanaque-ChávezFuentes:scopusTheoretical Study of Cyanidin-Resveratrol Copigmentation by the Functional Density Theory
ArticleAbstract: Anthocyanins are colored water-soluble plant pigments. Upon consumption, anthocyanins are quickly abPalabras claves:copigmentation, Cyanidin, DFT, isosurfaces, Non-covalent interaction, ResveratrolAutores:Alvarado Y.J., Breyson Yaranga Chávez, González-Paz L.A., José Luis Paz, Julio Santiago Contreras, Loroño M.A.Fuentes:scopus