The study concerns the relaxation of electronic excited states of the DNA nucleoside
deoxycytidine (dCyd) and its methylated analogue 5-methyldeoxycytidine (5mdCyd), known …

The synergistic use of (organo) photoredox catalysts with hydrogen-atom transfer (HAT)
cocatalysts has emerged as a powerful strategy for innate C (sp3)–H bond functionalization …

The nonadiabatic quantum dynamics (QD) of cytosine and 1-methylcytosine in the gas
phase is simulated for 250 fs after a photoexcitation to one of the first two bright states. The …

For the first time, ultrafast deactivations of photoexcited water-solvated pyrimidine
nucleosides are mapped employing hybrid QM (CASPT2)/MM (AMBER) optimizations that …

We introduce a method (FrD-LVC) based on a fragment diabatization (FrD) for the
parametrization of a linear vibronic coupling (LVC) model suitable for studying the …

Damage to RNA from ultraviolet radiation induces chemical modifications to the
nucleobases. Unraveling the excited states involved in these reactions is essential; …

Methylated cytosine is proved to have an important role as an epigenetic signal in gene
regulation and is often referred to “the fifth base of DNA”. A comprehensive understanding of …

We report ab initio excited-state dynamics simulations on isolated thymine to investigate the
mechanism of intersystem crossing, based on CASSCF potential energy surfaces and the …

We here study the effect that a lowering of the pH has on the excited state processes of
cytidine and a cytidine/cytidine pair in solution, by integrating time‐dependent density …

We study the excited state absorption (ESA) properties of the four DNA bases (thymine,
cytosine, adenine, and guanine) by different single reference quantum mechanical methods …