Listar Investigación y Desarrollo por autor "Charistos, Nickolas D."
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Article
Aromaticity of ortho and meta 8-Cycloparaphenylene and Their Dications: Induced Magnetic Field Analysis with Localized and Delocalized Orbitals in Strained Nanohoops (2021)
Lingas, Rafael; Charistos, Nickolas D.; Muñoz-Castro, Alvaro (John Wiley and Sons Inc, 2021)Dications of cycloparaphenyles ([n]CPPs) are known to exhibit in-plane global aromaticity, contained in a nanobelt structure. Recently synthesized ortho and meta isomers of [n]CPPs break the radial symmetry of π structure ... -
Article
Core-electron contributions to the molecular magnetic response (2024)
Orozco-Ic, Mesías; Charistos, Nickolas D.; Muñoz-Castro, Alvaro; Islas, Rafael; Sundholm, Dage; Merino, Gabriel (Royal Society of Chemistry, 2022)Orbital contributions to the magnetic response depend on the method used to compute them. Here, we show that dissecting nuclear magnetic shielding tensors using natural localized molecular orbitals (NLMOs) leads to anomalous ...