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 …

Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations

K Sun, L Vasquez, R Borrelli, L Chen… - Journal of Chemical …, 2024 - ACS Publications
Most of spectroscopic signals are specified by the nonlinear laser-induced polarization. In
recent years, population-detection of signals becomes a trend in femtosecond spectroscopy …

Ultrafast charge carrier dynamics of methylammonium lead iodide from first principles

AM Cabrera, M Guerrini, HP Pinto… - Electronic Structure, 2024 - iopscience.iop.org
Methylammonium lead iodide (MAPbI 3) has been a major focus of photovoltaic research for
the last decade. The unique interplay between the structural and electronic properties of this …

Two-dimensional electronic spectroscopy of organic semiconductor nanostructures

D Timmer, C Lienau - arXiv preprint arXiv:2411.18643, 2024 - arxiv.org
This chapter discusses recent experimental work exploring the optical properties and
quantum dynamics of organic semiconductor nanostructures based on squaraine dyes …

The simulation of the femtosecond transient absorption pump-probe spectroscopy under the framework of on-the-fly symmetrical quasi-classical/Meyer-Miller …

Z Li, J Peng, Y Zhu, C Xu, MF Gelin, FL Gu, Z Lan - 2024 - chemrxiv.org
The theoretical simulation of femtosecond transient absorption pump-probe spectroscopy
(TA PP) is crucial to clarify the mechanism of ultrafast nonadiabatic dynamics. The …

On-the-fly simulations of transient absorption pump-probe spectra: combining mapping dynamics with doorway-window protocol

Z Li, J Peng, Y Zhu, C Xu, MF Gelin, FL Gu, Z Lan - 2024 - chemrxiv.org
We have developed an ab initio protocol for the simulation of transient-absorption (TA) pump-
probe (PP) signals of realistic polyatomic systems. The protocol is based on interfacing the …