Spin-vibronic mechanism for intersystem crossing
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 …
mechanism by which a molecule changes its spin state. It plays an important role in the …
Nonadiabatic dynamics: The SHARC approach
S Mai, P Marquetand, L González - Wiley Interdisciplinary …, 2018 - Wiley Online Library
We review the Surface Hopping including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …
Fundamental photophysics of isomorphic and expanded fluorescent nucleoside analogues
Fluorescent nucleoside analogues (FNAs) are structurally diverse mimics of the natural
essentially non-fluorescent nucleosides which have found numerous applications in probing …
essentially non-fluorescent nucleosides which have found numerous applications in probing …
The origin of efficient triplet state population in sulfur-substituted nucleobases
S Mai, M Pollum, L Martínez-Fernández, N Dunn… - Nature …, 2016 - nature.com
Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is
essential for designing prospective drugs for photo-and chemotherapeutic applications …
essential for designing prospective drugs for photo-and chemotherapeutic applications …
Photochemical and photodynamical properties of sulfur‐substituted nucleic acid bases
Sulfur‐substituted nucleobases (aka, thiobases) are among the world's leading prescriptions
for chemotherapy and immunosuppression. Long‐term treatment with azathioprine, 6 …
for chemotherapy and immunosuppression. Long‐term treatment with azathioprine, 6 …
Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
AJ Atkins, L González - The Journal of Physical Chemistry Letters, 2017 - ACS Publications
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) …
spin–orbit couplings have been used to model the ultrafast intersystem crossing (ISC) …
Photophysics and photochemistry of canonical nucleobases' thioanalogs: From quantum mechanical studies to time resolved experiments
Interest in understanding the photophysics and photochemistry of thiated nucleobases has
been awakened because of their possible involvement in primordial RNA or their potential …
been awakened because of their possible involvement in primordial RNA or their potential …
Increase in the photoreactivity of uracil derivatives by doubling thionation
M Pollum, S Jockusch… - Physical Chemistry …, 2015 - pubs.rsc.org
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 …
state in high yield has enabled its use as a versatile photocrosslinker for nearly 50 years. In …
All-organic fast intersystem crossing assisted exciplexes exhibiting sub-microsecond thermally activated delayed fluorescence
K Traskovskis, A Sebris, I Novosjolova… - Journal of Materials …, 2021 - pubs.rsc.org
A novel strategy is presented towards acquisition of exciplex systems exhibiting thermally
activated delayed fluorescence (TADF) with a high reverse intersystem crossing (RISC) rate …
activated delayed fluorescence (TADF) with a high reverse intersystem crossing (RISC) rate …
A static picture of the relaxation and intersystem crossing mechanisms of photoexcited 2-thiouracil
S Mai, P Marquetand, L González - The Journal of Physical …, 2015 - ACS Publications
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 …
active spaces and up to quadruple-ζ quality basis sets in multistate complete active space …