Now showing items 1-2 of 2

    • Article

      The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations (2020) 

      Pereira Orenha, Renato; Nagurniak, Glaucio R.; Cachoeira Colaço, Matheus; Finoto Caramori, Giovanni; Jeomar Piotrowski, Maurício; de Araújo Batista, Krys Elly; Muñoz-Castro, Alvaro; de Almeida Silva, Breno; Esteves, Benjamim José; Parreira, R. L.T. (NLM (Medline), 2020-11-07)
      The recent development of compounds for recognizing ions highlights the applicability of this area. In this work, the simultaneous recognition of cations (Li+, Na+ and K+) and anions (F-, Cl- and I-) using a macrocycle ...
    • Article

      The usefulness of energy decomposition schemes to rationalize host-guest interactions (2021) 

      Caramori, Giovanni Finoto; Østrøm, Ina; Ortolan, Alexandre Osmar; Nagurniak, Glaucio R.; Besen, Vitor M.; Muñoz-Castro, Alvaro; Pereira Orenha, Renato; Galembeck, Sergio Emanuel; Parreira, Renato L.T. (Royal Society of Chemistry, 2020-12-28)
      This perspective focuses on the crucial role that energy decomposition schemes play in elucidating the physical nature of non-covalent interactions in supramolecular systems, particularly from the point of view of host-guest ...