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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
We review the Surface Hop** 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 …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Theory and calculation of the phosphorescence phenomenon
Phosphorescence is a phenomenon of delayed luminescence that corresponds to the
radiative decay of the molecular triplet state. As a general property of molecules …
radiative decay of the molecular triplet state. As a general property of molecules …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
Multi‐mode and dynamic persistent luminescence from metal cytosine halides through balancing excited‐state proton transfer
G **
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 …
by UV‐Vis light, thereby playing an important role in many environmental, biological and …
The origin of efficient triplet state population in sulfur-substituted nucleobases
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 …
Formation of long-lived dark states during electronic relaxation of pyrimidine nucleobases studied using extreme ultraviolet time-resolved photoelectron spectroscopy
Y Miura, Y Yamamoto, S Karashima… - Journal of the …, 2023 - ACS Publications
Ultrafast electronic relaxation of nucleobases from 1ππ* states to the ground state (S0) is
considered essential for the photostability of DNA. However, transient absorption …
considered essential for the photostability of DNA. However, transient absorption …
Trajectory Surface-Hop** Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
Surface-hop** 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) …