Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America
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The inclusion of relativistic effects to understand chemical structures and related properties brings to the scientific community challenging study cases, showing the rich diversity of chemical behavior of the different elements along the periodic table. The results highlighted here represent applications of relativistic methodologies to study the nature of bonding and a prediction of optical and magnetic properties of meaningful chemical entities containing heavy atoms, all made in Latin America. The good agreement between calculated and experimental observables in many molecular and cluster-like systems ratifies that relativistic methods are appropriate to describe these entities realistically. We expect to enhance our knowledge in these methodologies, currently included in doctoral programs in our region. © 2018 Wiley Periodicals, Inc.
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On the cation–π capabilities of small all sp2-carbon host structures. Evaluation of [6.8]3cyclacene from relativistic DFT calculations (2020) Ortolan A.O.; Charistos N.D.; Guajardo-Maturana R.; Ulloa C.O.; Caramori G.F.; Parreira R.L.T.; Muñoz-Castro A. (John Wiley and Sons Inc., 2019)
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, ...
Spin-orbit effect into isomerization barrier of small gold Clusters. Oh ↔ D2h Fluxionality of the Au62+ cluster Investigated by relativistic methods (2020) Muñoz-Castro A.; Paez-Hernandez D.; Arratia-Perez R. (Elsevier B.V., 2017)