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Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
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 …
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 …
A general method to describe intersystem crossing dynamics in trajectory surface hop**
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 …
Deep learning study of tyrosine reveals that roaming can lead to photodamage
Amino acids are among the building blocks of life, forming peptides and proteins, and have
been carefully 'selected'to prevent harmful reactions caused by light. To prevent …
been carefully 'selected'to prevent harmful reactions caused by light. To prevent …
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 …
Theoretical investigation of Ru (II) complexes with long lifetime and a large two-photon absorption cross-section in photodynamic therapy
Two-photon photodynamic therapy (TP-PDT), as a new method for cancer, has shown
unique advantages in tumors. A low two-photon absorption cross-section (δ) in the biologic …
unique advantages in tumors. A low two-photon absorption cross-section (δ) in the biologic …
Photoprotecting uracil by coupling with lossy nanocavities
We analyze how the photorelaxation dynamics of a molecule can be controlled by modifying
its electromagnetic environment using a nanocavity mode. In particular, we consider the …
its electromagnetic environment using a nanocavity mode. In particular, we consider the …