Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

Fluorescent nucleoside analogues (FNAs) are structurally diverse mimics of the natural
essentially non-fluorescent nucleosides which have found numerous applications in probing …

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 …

Surface-hopping dynamics coupled to linear response TDDFT and explicit nonadiabatic and
spin–orbit couplings have been used to model the ultrafast intersystem crossing (ISC) …

Interest in understanding the photophysics and photochemistry of thiated nucleobases has
been awakened because of their possible involvement in primordial RNA or their potential …

The ability of 4-thiouracil to strongly absorb UVA radiation and to populate a reactive triplet
state in high yield has enabled its use as a versatile photocrosslinker for nearly 50 years. In …

A novel strategy is presented towards acquisition of exciplex systems exhibiting thermally
activated delayed fluorescence (TADF) with a high reverse intersystem crossing (RISC) rate …

Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large
active spaces and up to quadruple-ζ quality basis sets in multistate complete active space …