Starts 3 Mar 2023 11:00
Ends 3 Mar 2023 12:00
Central European Time
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CMSP Seminar (Atomistic Simulation Webinar Series): Excited states properties and non adiabatic molecular dynamics in biological systems
Hybrid Seminar
Luigi Stasi Seminar Room + Zoom
Gonzalo Díaz Mirón
(ICTP)
Abstract:
Understanding the molecular excited states properties of biological systems is a matter of enormous relevance. Phenomena such as photosynthesis or DNA damage by UV radiation are just a couple of examples. The simulation of these processes require techniques beyond Born-Oppenheimer Approximation, called Non-Adiabatic molecular dynamics (NAMD). In this seminar I will show how to calculate absorption, fluorescence spectra and quantum yields in biological systems. In addition, I will also explain the Trajectory Surface Hopping algorithm, which is one of the most popular techniques in NAMD and also I will discuss its application to a new phenomena called Non Aromatic Fluorescence (NAF).
Understanding the molecular excited states properties of biological systems is a matter of enormous relevance. Phenomena such as photosynthesis or DNA damage by UV radiation are just a couple of examples. The simulation of these processes require techniques beyond Born-Oppenheimer Approximation, called Non-Adiabatic molecular dynamics (NAMD). In this seminar I will show how to calculate absorption, fluorescence spectra and quantum yields in biological systems. In addition, I will also explain the Trajectory Surface Hopping algorithm, which is one of the most popular techniques in NAMD and also I will discuss its application to a new phenomena called Non Aromatic Fluorescence (NAF).