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Machine learning for electronically excited states of molecules
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 …
From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions
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 …
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 …
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 …
Artificial-intelligence-enhanced on-the-fly simulation of nonlinear time-resolved spectra
Time-resolved spectroscopy is an important tool for unraveling the minute details of
structural changes in molecules of biological and technological significance. The nonlinear …
structural changes in molecules of biological and technological significance. The nonlinear …
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 …
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 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 …
Machine learning and excited-state molecular dynamics
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 …
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)
Conical intersections (CIs) hold significant stake in manipulating and controlling
photochemical reaction pathways of molecules at interfaces and surfaces by affecting …
photochemical reaction pathways of molecules at interfaces and surfaces by affecting …