[HTML][HTML] From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions
Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …
curiosities into common mechanistic features of photochemical reactions, whose function is …
Theory of electronic resonances: fundamental aspects and recent advances
TC Jagau - Chemical Communications, 2022 - pubs.rsc.org
Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …
critical roles in high-energy environments across chemistry, physics, and biology but are …
What controls the quality of photodynamical simulations? Electronic structure versus nonadiabatic algorithm
J Janoš, P Slavíček - Journal of Chemical Theory and …, 2023 - ACS Publications
The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …
algorithms and electronic structure methods available at the moment. While the community …
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 …
[HTML][HTML] Synthesis and macrocyclization-induced emission enhancement of benzothiadiazole-based macrocycle
S Li, K Liu, XC Feng, ZX Li, ZY Zhang, B Wang… - Nature …, 2022 - nature.com
We presented an effective and universal strategy for the improvement of luminophore's solid-
state emission, ie, macrocyclization-induced emission enhancement (MIEE), by linking …
state emission, ie, macrocyclization-induced emission enhancement (MIEE), by linking …
Nonadiabatic dynamics algorithms with only potential energies and gradients: Curvature-driven coherent switching with decay of mixing and curvature-driven …
Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for
understanding processes involving multiple electronic states. Very often, the computational …
understanding processes involving multiple electronic states. Very often, the computational …
[HTML][HTML] Competing quantum effects in heavy-atom tunnelling through conical intersections
Thermally activated chemical reactions are typically understood in terms of overcoming
potential-energy barriers. However, standard rate theories break down in the presence of a …
potential-energy barriers. However, standard rate theories break down in the presence of a …
A local diabatisation method for two-state adiabatic conical intersections
A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …
Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting
Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …
of excited electronic states, especially near degeneracies, where transitions between states …
[HTML][HTML] Mind the GAP: quantifying the breakdown of the linear vibronic coupling Hamiltonian
TJ Penfold, J Eng - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Excited state dynamics play a critical role across a broad range of scientific fields.
Importantly, the highly non-equilibrium nature of the states generated by photoexcitation …
Importantly, the highly non-equilibrium nature of the states generated by photoexcitation …