5 papers
Tracking Chirality during Molecular Motor Photoisomerization via Simulated Time-Resolved Circular Dichroism
Leonardo Biancorosso, Ali Hassanali, Mauro Stener +3
Ultrafast spectroscopic techniques are widely used to investigate photoinduced processes, yet they remain largely blind to molecular chirality. Here we introduce a framework for si…
Defects at Play: Shaping the Photophysics and Photochemistry of Ice
Marta Monti, Yu Jin, Gonzalo Díaz Mirón +4
The mechanisms by which light interacts with ice and the impact of photo-induced reactions are central to our understanding of environmental, atmospheric and astrophysical processe…
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
Germaine Neza Hozana, Gonzalo Díaz Mirón, Ali Hassanali
Over the last decade, there has been a growing body of experimental work showing that proteins devoid of aromatic and conjugated groups can absorb light in the near-UV beyond 300 n…
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…
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…