Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Conical intersection in chemiluminescence of cyclic peroxides
L Yue, YJ Liu - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …
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] On the description of conical intersections between excited electronic states with LR-TDDFT and ADC (2)
Conical intersections constitute the conceptual bedrock of our working understanding of
ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate …
ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate …
Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide
MA Kochman, T Gryber, B Durbeej… - Physical Chemistry …, 2022 - pubs.rsc.org
Furylfulgides, a class of photochromic organic compounds, show a complex system of
photoinduced reactions. In the present study, the excited-state dynamics of the Eα and Eβ …
photoinduced reactions. In the present study, the excited-state dynamics of the Eα and Eβ …
GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics
GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized
semiclassical dynamics approach with the TeraChem electronic structure program. We …
semiclassical dynamics approach with the TeraChem electronic structure program. We …
Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization …
The complex photoisomerization mechanism of the dihydropyrene (DHP) photochromic
system is revisited using spin-flip time-dependent density functional theory (SF-TD-DFT) …
system is revisited using spin-flip time-dependent density functional theory (SF-TD-DFT) …
Synthesis of a Negative Photochrome with High Switching Quantum Yields and Capable of Singlet‐Oxygen Production and Storage
A dimethyldihydropyrene (DHP) photochromic unit has been functionalized by donor
(triphenylamine group) and acceptor (methylpyridinium) substituents. This compound was …
(triphenylamine group) and acceptor (methylpyridinium) substituents. This compound was …
On the inclusion of one double within CIS and TDDFT
We present an improved approach for generating a set of optimized frontier orbitals (HOMO
and LUMO) that minimizes the energy of one double configuration. We further benchmark …
and LUMO) that minimizes the energy of one double configuration. We further benchmark …
Understanding the Photoprocesses in Biological Systems: Need for Accurate Multireference Treatment
Light–matter interaction is crucial to life itself and revolves around many of the central
processes in biology. The need for understanding these photochemical and photophysical …
processes in biology. The need for understanding these photochemical and photophysical …