2 papers
cond-mat.mtrl-sci2025
Melanin-Based Compounds as Low-Cost Sensors for Nitroaromatics: Theoretical Insights on Molecular Interactions and Optoelectronic Responses
Jo{ã}o Paulo Cachaneski-Lopes, Felipe Hawthorne, Cristiano Woellner +5
Nitroaromatic compounds (NACs) are used in various industrial applications including dyes, inks, herbicides, pharmaceuticals, and explosives. Due to their toxicity and environmenta…
physics.chem-ph2021
Generation of Helical states -- breaking of symmetries, Curie's principle, and excited states
Julia Sabalot-Cuzzubbo, Didier Bégué, Jacky Cresson
Following previous work of M.H. Garner, R. Hoffmann, S. Rettrup and G.C. Solomon, we discuss the generation of helical molecular orbitals (MOs) for linear chains of atoms. We first…