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 …

Ultrafast electron diffraction: Visualizing dynamic states of matter

D Filippetto, P Musumeci, RK Li, BJ Siwick… - Reviews of Modern …, 2022 - APS
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 …

Endogenous photosensitizers in human skin

EL Bastos, FH Quina, MS Baptista - Chemical Reviews, 2023 - ACS Publications
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 …

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 …

Quantum mechanical studies on the photophysics and the photochemistry of nucleic acids and nucleobases

R Improta, F Santoro, L Blancafort - Chemical reviews, 2016 - ACS Publications
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 …

[HTML][HTML] Sunlight-mediated inactivation of health-relevant microorganisms in water: a review of mechanisms and modeling approaches

KL Nelson, AB Boehm, RJ Davies-Colley… - … Science: Processes & …, 2018 - pubs.rsc.org
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 …

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 …

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 …

Chemiexcitation of melanin derivatives induces DNA photoproducts long after UV exposure

S Premi, S Wallisch, CM Mano, AB Weiner… - Science, 2015 - science.org
Mutations in sunlight-induced melanoma arise from cyclobutane pyrimidine dimers (CPDs),
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 …