The characterization of the electronically excited states of DNA strands populated upon solar
UV light absorption is essential to unveil light-induced DNA damage and repair processes …

While Coupled-Cluster methods have been proven to provide an accurate description of
excited electronic states, the scaling of the computational costs with the system size limits …

In this contribution, we give a perspective on the main challenges in performing theoretical
simulations of photoinduced phenomena within DNA and its molecular building blocks. We …

Advances (2016–2017) in Quantum Chemistry of the Excited State (QCEX) are presented in
this book chapter focusing firstly on developments of methodology and excited-state reaction …

An approximation is presented which can efficiently decrease the computational expenses
of configuration interaction singles (CIS) and time-dependent density functional theory …

In this work, several plausible intra-and intermolecular photoinduced processes of the
Watson–Crick base pairs of adenine with uracil (A–U) or thymine (A–T) according to the …

The electronic excitations of conformationally constrained bithiophene cage systems as
previously investigated by Lewis et al.(J. Am. Chem. Soc. 143, 18548 (2021)) are revisited …

In this contribution we present a quantum dynamical study of the photoexcited hydrogen
bonded base pair adenine–thymine (AT) in a Watson–Crick arrangement. To that end, we …

In the present study, it is attempted to scrutinize the hydrogen bonding interaction between
Carmustine drug and DNA pyrimidine bases by means of density functional theory …

The ability to dissipate electronic excitation and thus prevent photo-induced damage and
provide natural protection and photo-stability is, perhaps, the most significant characteristic …