Machine learning for electronically excited states of molecules

J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling

B **ang, RF Ribeiro, M Du, L Chen, Z Yang, J Wang… - Science, 2020 - science.org
Selective vibrational energy transfer between molecules in the liquid phase, a difficult
process hampered by weak intermolecular forces, is achieved through polaritons formed by …

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 …

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 …

Dynamics of resonant x-ray and Auger scattering

F Gel'mukhanov, M Odelius, SP Polyutov… - Reviews of Modern …, 2021 - APS
An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …

Large-scale quantum dynamics with matrix product states

A Baiardi, M Reiher - Journal of chemical theory and computation, 2019 - ACS Publications
Dynamical electronic-and vibrational-structure theories have received a growing interest in
the past few years due to their ability to simulate spectra recorded with ultrafast experimental …

Ultrafast x-ray spectroscopy of conical intersections

SP Neville, M Chergui, A Stolow, MS Schuurman - Physical review letters, 2018 - APS
Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …

Machine learning and excited-state molecular dynamics

J Westermayr, P Marquetand - Machine Learning: Science and …, 2020 - iopscience.iop.org
Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …

Conical intersections at interfaces revealed by phase-cycling interface-specific two-dimensional electronic spectroscopy (i2D-ES)

ZC Huang-Fu, NV Tkachenko, Y Qian… - Journal of the …, 2024 - ACS Publications
Conical intersections (CIs) hold significant stake in manipulating and controlling
photochemical reaction pathways of molecules at interfaces and surfaces by affecting …