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 …
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
Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …
photophysical and photochemical processes. Since most systems of chemical interest are …
Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling
Selective vibrational energy transfer between molecules in the liquid phase, a difficult
process hampered by weak intermolecular forces, is achieved through polaritons formed by …
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 …
curiosities into common mechanistic features of photochemical reactions, whose function is …
Dynamics of resonant x-ray and Auger scattering
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 …
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
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 …
role in the photoinduced processes of most polyatomic molecules. The present work shows …
Active q-switched x-ray regenerative amplifier free-electron laser
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 …
future applications still demand fully coherent, stable x rays that have not been …
Ultrafast x-ray spectroscopy of conical intersections
Ongoing developments in ultrafast x-ray sources offer powerful new means of probing the
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …
complex nonadiabatically coupled structural and electronic dynamics of photoexcited …
Large-scale quantum dynamics with matrix product states
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 …
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
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 …
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …