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 …

Time-Dependent Resonant Inelastic X-ray Scattering of Pyrazine at the Nitrogen K-Edge: A Quantum Dynamics Approach

A Freibert, D Mendive-Tapia, N Huse… - Journal of Chemical …, 2024 - ACS Publications
We calculate resonant inelastic X-ray scattering spectra of pyrazine at the nitrogen K-edge in
the time domain including wavepacket dynamics in both the valence and core-excited state …

Rebuilding the vibrational wavepacket in TRAS using attosecond X-ray pulses

C Wang, M Gong, X Zhao, QW Nan, XY Yu… - Communications …, 2024 - nature.com
Time-resolved X-ray photoelectron spectroscopy (TXPS) is a well-established technique to
probe coherent nuclear wavepacket dynamics using both table-top and free-electron-based …

Electronic dynamics created at conical intersections and its dephasing in aqueous solution

YP Chang, T Balciunas, Z Yin, M Sapunar… - Nature Physics, 2024 - nature.com
A dynamical rearrangement in the electronic structure of a molecule can be driven by
different phenomena, including nuclear motion, electronic coherence or electron correlation …

Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol

F Segatta, D Aranda, F Aleotti, F Montorsi… - Journal of Chemical …, 2023 - ACS Publications
Expressions for linear and nonlinear spectroscopy simulation in the X-ray window in which
the time evolution of a photoexcited molecular system is treated via quantum dynamics are …

Tracking the Electron Density Changes in Excited States: A Computational Study of Pyrazine

SV Pios, J Zhang, MF Gelin, HG Duan… - The Journal of Physical …, 2024 - ACS Publications
The development of X-ray free-electron lasers has enabled ultrafast X-ray diffraction (XRD)
experiments, which are capable of resolving electronic and vibrational transitions and …

A Fully Dynamical Description of Time-Resolved Resonant Inelastic X-ray Scattering of Pyrazine

A Freibert, D Mendive-Tapia, O Vendrell… - arXiv preprint arXiv …, 2024 - arxiv.org
Recent advancements in ultrashort and intense X-ray sources have enabled the utilisation of
resonant inelastic X-ray scattering (RIXS) as a probing technique for monitoring …