Modelling UV response of biomolecules: from electronic structure to ab-initio dynamics.

Jaiswal, Vishal Kumar (2022) Modelling UV response of biomolecules: from electronic structure to ab-initio dynamics., [Dissertation thesis], Alma Mater Studiorum Università di Bologna. Dottorato di ricerca in Chimica, 34 Ciclo. DOI 10.48676/unibo/amsdottorato/10003.
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The interaction of organic chromophores with light initiates ultrafast processes in the timescale of femtoseconds. An atomistic understanding of the mechanism driving such photoinduced reactions opens up the door to exploit them for our benefit. This thesis studies the interactions of ultraviolet light with the DNA/RNA molecules and the amino-acid tryptophan. Using some of the most accurate electronic structure methods and sophisticated environmental modelling, the works documented herein enable quantitative comparisons with cutting-edge experimental data. The relaxation pathways undertaken by the excited molecule are revealed through static and dynamical investigations of the excited-state potential energy surface. The profound role played by the dynamic response of the environment to guide the excitation in these timescales is addressed thoroughly.

Tipologia del documento
Tesi di dottorato
Jaiswal, Vishal Kumar
Dottorato di ricerca
Settore disciplinare
Settore concorsuale
Parole chiave
conical intersection, nonadiabatic dynamics, femtosecond, ultrafast, ultraviolet, QM/MM, CASPT2, dynamics, TD-DFT, DNA, RNA, nucleobase, tryptophan, uridine, CASSCF
Data di discussione
16 Giugno 2022

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