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 …
Ultrafast electron diffraction: Visualizing dynamic states of matter
Since the discovery of electron-wave duality, electron scattering instrumentation has
developed into a powerful array of techniques for revealing the atomic structure of matter …
developed into a powerful array of techniques for revealing the atomic structure of matter …
Endogenous photosensitizers in human skin
Endogenous photosensitizers play a critical role in both beneficial and harmful light-induced
transformations in biological systems. Understanding their mode of action is essential for …
transformations in biological systems. Understanding their mode of action is essential for …
Formation of UV-induced DNA damage contributing to skin cancer development
J Cadet, T Douki - Photochemical & Photobiological Sciences, 2018 - pubs.rsc.org
UV-induced DNA damage plays a key role in the initiation phase of skin cancer. When left
unrepaired or when damaged cells are not eliminated by apoptosis, DNA lesions express …
unrepaired or when damaged cells are not eliminated by apoptosis, DNA lesions express …
Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases
The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
damage of the genetic code by UV light. Quantum mechanical studies have played a key …
[HTML][HTML] Sunlight-mediated inactivation of health-relevant microorganisms in water: a review of mechanisms and modeling approaches
Health-relevant microorganisms present in natural surface waters and engineered treatment
systems that are exposed to sunlight can be inactivated by a complex set of interacting …
systems that are exposed to sunlight can be inactivated by a complex set of interacting …
Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
E Brunk, U Rothlisberger - Chemical reviews, 2015 - ACS Publications
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …
including the rearrangements of electrons in biochemical reactions, electron and proton …
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics
J Westermayr, M Gastegger… - The journal of physical …, 2020 - ACS Publications
In recent years, deep learning has become a part of our everyday life and is revolutionizing
quantum chemistry as well. In this work, we show how deep learning can be used to …
quantum chemistry as well. In this work, we show how deep learning can be used to …
Chemiexcitation of melanin derivatives induces DNA photoproducts long after UV exposure
Mutations in sunlight-induced melanoma arise from cyclobutane pyrimidine dimers (CPDs),
DNA photoproducts that are typically created picoseconds after an ultraviolet (UV) photon is …
DNA photoproducts that are typically created picoseconds after an ultraviolet (UV) photon is …
[HTML][HTML] 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 …