Sep 30, 2017 · Meso-aryl expanded porphyrins present a structural versatility that allows them to achieve different topologies with distinct aromaticities.
Dec 15, 2017 · Meso-aryl expanded porphyrins present a structural versatility that allows them to achieve different topologies with distinct aromaticities.
It is shown that the selection of the functional has a critical role on the geometric, energetic, and magnetic results of these expanded porphyrins, ...
In this work, we show that the selection of the functional has a critical role on the geometric, energetic, and magnetic results of these expanded porphyrins, ...
Relevance of the DFT method to study expanded porphyrins with different topologies ; ISSN · 0192-8651 ; Year of publication · 2017 ; Volume · 38 ; Issue · 32 ; Pages ...
Title: Relevance of the DFT method to study expanded porphyrins with different topologies ; Authors: Torrent-Sucarrat, Miquel; Navarro, Sara; Cossío, Fernando P.
Nov 30, 2024 · ... (Relevance of the DFT method to study expanded porphyrins with different topologies) ... density functional theory calculations, being the...
Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies encoding ...
Sep 1, 2022 · Relevance of the DFT method to study expanded porphyrins with different topologies. J. Comput. Chem. 38, 2819–2828. doi:10.1002/jcc.25074.
ABSTRACT Expanded porphyrins provide a versatile route to molecular switching devices due to their ability to shift between several π-conjugation topologies ...