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 …

[HTML][HTML] The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

E Cignoni, V Slama, L Cupellini… - The Journal of Chemical …, 2022 - pubs.aip.org
The function of light-harvesting complexes is determined by a complex network of dynamic
interactions among all the different components: the aggregate of pigments, the protein, and …

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 …

Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the …

MS Chen, Y Mao, A Snider, P Gupta… - The Journal of …, 2023 - ACS Publications
Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …

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 …

[HTML][HTML] Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

AJ Dunnett, D Gowland, CM Isborn, AW Chin… - The journal of …, 2021 - pubs.aip.org
Modeling linear absorption spectra of solvated chromophores is highly challenging as
contributions are present both from coupling of the electronic states to nuclear vibrations and …

Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces

T Begusic, E Tapavicza, J Vanicek - Journal of Chemical Theory …, 2022 - ACS Publications
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those
involving double-well potential energy surfaces, often requires expensive quantum …

Nonlinear molecular electronic spectroscopy via mctdh quantum dynamics: From exact to approximate expressions

F Segatta, DA Ruiz, F Aleotti, M Yaghoubi… - Journal of chemical …, 2023 - ACS Publications
We present an accurate and efficient approach to computing the linear and nonlinear optical
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …

[HTML][HTML] Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach

TP Fay, DT Limmer - The Journal of Chemical Physics, 2022 - pubs.aip.org
We describe a method for simulating exciton dynamics in protein–pigment complexes,
including effects from charge transfer as well as fluorescence. The method combines the …

Simulating the Voltage-Dependent Fluorescence of Di-8-ANEPPS in a Lipid Membrane

R Youngworth, B Roux - The Journal of Physical Chemistry Letters, 2023 - ACS Publications
Voltage-sensitive fluorescent dyes such as di-8-ANEPPS (di-8-
aminonaphthylethylenepyridinium propylsulfonate) are powerful tools to study biological …