Browsing by Author "9a41dfae-154a-4958-8211-6b1d261164b9"
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Yepes, Diana; Valenzuela, Joel; Martínez-Araya, Jorge I.; Pérez, Patricia; Jaque, Pablo (Royal Society of Chemistry, 2019)In this paper, we assess the performance of 24 density functional theory (DFT) based methods classified into 5 categories (GGA, MGGA, HGGA, HMGGA and DHGGA) in predicting reaction energetics, transition state geometries, ...
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Yepes, Diana; Jaque Olmedo, Pablo; Fernández, Israel (Wiley-VCH, 2018-06-21)The hydrogenation reaction of multiple bonds that is mediated by geminal aminoborane-based frustrated Lewis pairs (FLPs) has been explored by means of density functional theory calculations. It was found that the release ...
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Yepes, Diana; Munarriz, Julen; l'Anson, Daniel; Contreras García, Julia; Jaque Olmedo, Pablo (American Chemical Society, 2020)In this article, we present a complementary analysis based on the reaction force F(xi)/reaction force constant kappa(xi) and noncovalent interactions (NCI) index to characterize the energetics (kinetic and thermodynamics) ...