Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Progress and challenges in the calculation of electronic excited states
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …
Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory …
A state specific (SS) model for the inclusion of solvent effects in time dependent density
functional theory (TD-DFT) computations of emission energies has been developed and …
functional theory (TD-DFT) computations of emission energies has been developed and …
Nucleic acids as a playground for the computational study of the photophysics and photochemistry of multichromophore assemblies
Conspectus The interaction between light and multichromophoric assemblies (MCAs) is the
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …
Formation of long-lived dark states during electronic relaxation of pyrimidine nucleobases studied using extreme ultraviolet time-resolved photoelectron spectroscopy
Y Miura, Y Yamamoto, S Karashima… - Journal of the …, 2023 - ACS Publications
Ultrafast electronic relaxation of nucleobases from 1ππ* states to the ground state (S0) is
considered essential for the photostability of DNA. However, transient absorption …
considered essential for the photostability of DNA. However, transient absorption …
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
The calculation of the vibrational structure associated to electronic spectra in large
molecules requires a Taylor expansion of the initial and final state potential energy surface …
molecules requires a Taylor expansion of the initial and final state potential energy surface …
DNA/RNA: building blocks of life under UV irradiation
During the last 10 years, intense experimental and theoretical work has proven the
existence of ultrafast nonradiative decay routes for UV-excited monomeric nucleic acid …
existence of ultrafast nonradiative decay routes for UV-excited monomeric nucleic acid …
A doorway state leads to photostability or triplet photodamage in thymine DNA
WM Kwok, C Ma, DL Phillips - Journal of the American Chemical …, 2008 - ACS Publications
Ultraviolet irradiation of DNA produces electronic excited states that predominantly eliminate
the excitation energy by returning to the ground state (photostability) or following minor …
the excitation energy by returning to the ground state (photostability) or following minor …
Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: joint experimental and theoretical study
The study addresses interconnected issues related to two major types of cycloadditions
between adjacent thymines in DNA leading to cyclobutane dimers (T<> Ts) and (6-4) …
between adjacent thymines in DNA leading to cyclobutane dimers (T<> Ts) and (6-4) …
Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional …
This paper provides an overview of recent research activities concerning the quantum-
mechanical description of structures and properties of electronically excited chromophores …
mechanical description of structures and properties of electronically excited chromophores …