Ab initio molekulární dynamika fotoaktivních organických molekul s neadiabatickými a spin-orbitálními efekty

Mirza, Wasif Baig

of the Dissertation Wasif Baig, Mirza November 2024 Photosensitizers and fluorescent probes play a crucial role in photodynamic therapy and biochemistry. However, accurately simulating these molecules presents significant theoretical challenges due to complex phenomena like conical intersections, intersystem crossings, and their interactions with the environment. This thesis compiles research papers focused on the development and application of ab initio molecular dynamics techniques, incorporating non-adiabatic and spin-orbit interactions. These methods enable the simulation of medium-sized photoactive organic molecules, not only in the gas phase but also within the complex environments of biomem- branes. The initial work explores the simulation of absorption and emission spectra of Laurdan in biomembranes. Throughout the thesis, ab initio MD simulations using TD-DFT with non-adiabatic and spin-orbit effects were employed. The results demonstrate that excited-state dy- namics, supported by the TDA, can overcome challenges TD-DFT faces near conical intersections. The core of the thesis focuses on trajectory surface hopping dynamics studies of bromi- nated and alkylated BODIPY molecules. Additional applications include the investiga- tion of optical spectra and spin-orbit couplings in...

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