Work

Computational simulation of excitation transfer in DNA oligomers

Year: 2024

Type: dissertation

Abstract: In this thesis, HP6 double strand (a DNA oligomer made of adenine and thymine) excited state behaviour is studied, employing an implementation of Frenkel exciton model in a semiempirical (AM1) framework. After an initial full-MM (Tinker) and subsequent QM/MM (NewtonX) Thermalizations, spectra (both adiabatic and diabatic) are produced. In the following, excited state nonadiabatic dynamics is performed (NewtonX), allowing a collective of trajectories to decay to ground state. The results are analyzed and fluorescence decay pathways are proposed, based on excitation localization on chromophores and transfer of excitation among them.

Source: Electronic Theses and Dissertations Repository (University of Pisa)

Author: BARBOTTO, STEFANO

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W7036869038

Cites:

Cited by:

Related to: