Equation-of-Motion Methods for the Calculation of Femtosecond Time-Resolved 4-Wave-Mixing and N-Wave-Mixing Signals

MF Gelin, L Chen, W Domcke - Chemical Reviews, 2022 - ACS Publications
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …

Nucleic acids as a playground for the computational study of the photophysics and photochemistry of multichromophore assemblies

L Martínez Fernández, F Santoro… - Accounts of Chemical …, 2022 - ACS Publications
Conspectus The interaction between light and multichromophoric assemblies (MCAs) is the
primary event of many fundamental processes, from photosynthesis to organic photovoltaics …

Artificial-intelligence-enhanced on-the-fly simulation of nonlinear time-resolved spectra

SV Pios, MF Gelin, A Ullah, PO Dral… - The Journal of Physical …, 2024 - ACS Publications
Time-resolved spectroscopy is an important tool for unraveling the minute details of
structural changes in molecules of biological and technological significance. The nonlinear …

Rational Design of Color‐Pure Blue Organic Emitters by Poly‐Heteroaromatic Omni‐Delocalization

S Song, S Feng, L Wang, J Jun… - Advanced …, 2024 - Wiley Online Library
Current research on organic light emitters which utilize multiple resonance‐induced
thermally activated delayed fluorescence (MR‐TADF) materials is gaining significant interest …

Generalized semiclassical Ehrenfest method: A route to wave function-free photochemistry and nonadiabatic dynamics with only potential energies and gradients

Y Shu, DG Truhlar - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We reconsider recent methods by which direct dynamics calculations of electronically
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …

Surface hop** modeling of charge and energy transfer in active environments

JM Toldo, MT Do Casal, E Ventura… - Physical Chemistry …, 2023 - pubs.rsc.org
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …

On-the-Fly Simulation of Two-Dimensional Fluorescence–Excitation Spectra

SV Pios, MF Gelin, L Vasquez, J Hauer… - The Journal of Physical …, 2024 - ACS Publications
Two-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently
proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The …

The role of aqueous solvation on the intersystem crossing of nitrophenols

E Vandaele, M Mališ, S Luber - Journal of Chemical Theory and …, 2024 - ACS Publications
The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …

Environmentally driven symmetry breaking quenches dual fluorescence in proflavine

KE Hunter, Y Mao, AW Chin… - The Journal of Physical …, 2024 - ACS Publications
Nonadiabatic couplings between several electronic excited states are ubiquitous in many
organic chromophores and can significantly influence optical properties. A recent …

The quest to simulate excited-state dynamics of transition metal complexes

JP Zobel, L González - JACS Au, 2021 - ACS Publications
This Perspective describes current computational efforts in the field of simulating
photodynamics of transition metal complexes. We present the typical workflows and feature …