Listar Investigación y Desarrollo por autor "Arratia-Pérez, Ramiro"
Mostrando ítems 1-3 de 3
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Article
Relativistic effects on dative carbon-coinage metal bond. Evaluation of NHC-MCl (M = Cu, Ag, Au) from relativistic DFT (2021)
Munõz-Castro, Alvaro; MacLeod-Carey, Desmond; Arratia-Pérez, Ramiro (Elsevier Ltd, 2021-03-15)The use of different N-heterocyclic carbene (NHC) as dative ligands benefits from their capabilities ranging from strong to weak σ-donor according to the Tolman electronic parameter (TEP), well spread in the formation of ... -
Article
Revising the formation and electronic properties in flavylium derivatives. A theoretical tandem towards optimized DSSCs (2021)
Linares-Flores, Cristian; Guajardo-Maturana, Raúl; Tirapegui, Cristian; Velasquez, Luis; Arratia-Pérez, Ramiro; Schott V, Eduardo (Royal Society of Chemistry, 2021-03-07)We attempted to describe a set of flavylium derivative molecules through quantum density functional methods, which may lead to a better understanding of the physicochemical properties of these organic systems. Consequently, ... -
Article
Structural, electronic and magnetic properties of copper(I) cubic clusters (2021)
Barboza, Cristina Aparecida; Gambetta, Adrian; Arratia-Pérez, Ramiro; Rodríguez-Kessler, P. L.; Muñoz-Castro, Alvaro; MacLeod-Carey, Desmond (Elsevier Ltd, 2020-11-02)We report the molecular and electronic structure, and the calculated electronic excitation energies, using the time dependent density functional methodologies (TD-DFT), and the induced magnetic field (Bi) of a series of ...