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physics.chem-ph2024
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
physics.chem-ph2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +4
Recent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed \textit{Non-Aromatic Fluor…