Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is
essential for designing prospective drugs for photo-and chemotherapeutic applications …

Sulfur‐substituted nucleobases (aka, thiobases) are among the world's leading prescriptions
for chemotherapy and immunosuppression. Long‐term treatment with azathioprine, 6 …

The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated
using nonadiabatic dynamics simulations at the MS-CASPT2 level of theory. It is found that …

Substitution of both oxygen atoms in the exocyclic carbonyl groups of the thymine
chromophore by sulfur atoms results in a remarkable redshift of its absorption spectrum from …

Ab initio molecular dynamics including nonadiabatic and spin–orbit couplings on equal
footing is used to unravel the deactivation of cytosine after UV light absorption. Intersystem …

In this paper we simulate the deactivation dynamics of photoexcited 6-thioguanine, a
cytotoxic analogue of the canonical DNA/RNA base guanine, using a direct surface hopping …

The steady-state and time-resolved photochemistry of the natural nucleic acid bases and
their sulfur-and nitrogen-substituted analogues in solution is reviewed. Emphasis is given to …

Ab initio molecular dynamics simulations have been performed in order to investigate the
relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) …