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 …

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 …

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

B Xiang, 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 …

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 …

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 …

Conical intersection versus avoided crossing: Geometric phase effect in molecular high-order harmonics

G Yuan, R Lu, S Jiang, K Dorfman - Ultrafast Science, 2023 - spj.science.org
Nonadiabatic dynamics around an avoided crossing or a conical intersection play a crucial
role in the photoinduced processes of most polyatomic molecules. The present work shows …

Active q-switched x-ray regenerative amplifier free-electron laser

J Tang, Z Zhang, J Morgan, E Hemsing, Z Huang - Physical Review Letters, 2023 - APS
Despite tremendous progress in x-ray free-electron laser (FEL) science over the last decade,
future applications still demand fully coherent, stable x rays that have not been …

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 …

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 spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going

I Conti, G Cerullo, A Nenov… - Journal of the American …, 2020 - ACS Publications
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …