Dmitri S. Kilin

Simulating UV Photolysis of Ibuprofen by Time-Dependent Excited-State Molecular Dynamics

Abstract Organic micropollutants (OMPs) undergo direct photolysis in UV processes for water treatment. Quantum yields and photoproducts are important for understanding the photochemical behavior of OMPs and optimizing UV technologies. Here, we evaluated time-dependent excited-sta...

Collective Effect of Color-Centers on Chiroptical Response of Carbon Nanotubes

Abstract The incorporation of color centers into carbon nanotubes (CNTs) offers a promising strategy to modulate their optical activity, particularly by tuning emission energies and enhancing photoluminescence efficiency. Here, our computational study aims to investigate the effe...

Influence of Color-Center Electronegativity on Circular Dichroism in Single-Walled Carbon Nanotubes

Abstract Covalently functionalized single-walled carbon nanotubes (SWCNTs) have emerged as attractive quantum photonic materials due to their highly tunable optical properties and efficient single-photon emission capabilities. Recent progress in engineering chiral defects has mot...