Browsing by Author "eba15f0e-e9a2-42f4-b022-523de05742cf"

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    • Electronic structure of first and second row atoms under harmonic confinement 
      Robles Navarro, Andrés; Fuentealba Rosas, Patricio; Muñoz Sáez, Francisco; Cárdenas Valencia, Carlos (Wiley, 2020)
      Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
    • Meisenheimer complexes as hidden intermediates in the aza-SNAr mechanism 
      Ormazábal-Toledo, Rodrigo; Richter, Sebastián; Robles Navarro, Andrés; Maulén Jara, Boris; Matute, Ricardo A.; Gallardo Fuentes, Sebastián (Royal Society of Chemistry, 2020)
      In this work we report a computational study about the aza-SNAr mechanism in fluorine- and chlorine-containing azines with the aim to unravel the physical factors that determine the reactivity patterns in these heterocycles ...
    • Predicting deprotonation sites using alchemical derivatives 
      Muñoz, Macarena; Robles Navarro, Andrés; Fuentealba Rosas, Patricio; Cárdenas Valencia, Carlos (American Chemical Society, 2020)
      An alchemical transformation is any process, physical or fictitious, that connects two points in the chemical space. A particularly important transformation is the vanishing of a proton, whose energy can be linked to the ...