Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents
Evolution has ensured that plants and animals have developed effective protection
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …
πσ* excited states in molecular photochemistry
The last few years have seen a surge in interest (both theoretical and experimental) in the
photochemistry of heteroaromatic molecules (eg azoles, phenols), which has served to …
photochemistry of heteroaromatic molecules (eg azoles, phenols), which has served to …
Nonadiabatic tunneling in photodissociation of phenol
Using recently developed full-dimensional coupled quasi-diabatic ab initio potential energy
surfaces including four electronic (1ππ, 1ππ*, 11πσ*, and 21πσ*) states, the tunneling …
surfaces including four electronic (1ππ, 1ππ*, 11πσ*, and 21πσ*) states, the tunneling …
Accurate nonadiabatic dynamics
H Guo, DR Yarkony - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
This Perspective addresses the use of coupled diabatic potential energy surfaces (PESs)
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …
together with rigorous quantum dynamics in full or reduced dimensional coordinate spaces …
The role of πσ* states in the photochemistry of heteroaromatic biomolecules and their subunits: insights from gas-phase femtosecond spectroscopy
GM Roberts, VG Stavros - Chemical Science, 2014 - pubs.rsc.org
In an effort to illuminate why nature has chosen a particular set of bio-molecular 'building-
blocks' for life, recent years have seen an up-surge of gas-phase spectroscopy experiments …
blocks' for life, recent years have seen an up-surge of gas-phase spectroscopy experiments …
Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol
MNR Ashfold, AL Devine, RN Dixon… - Proceedings of the …, 2008 - National Acad Sciences
High-resolution time-of-flight measurements of H atom products from photolysis of phenol, 4-
methylphenol, 4-fluorophenol, and thiophenol, at many UV wavelengths (λphot), have …
methylphenol, 4-fluorophenol, and thiophenol, at many UV wavelengths (λphot), have …
Direct observation of hydrogen tunneling dynamics in photoexcited phenol
GM Roberts, AS Chatterley, JD Young… - The Journal of …, 2012 - ACS Publications
The excited-state dynamics of phenol following ultraviolet (UV) irradiation have received
considerable interest in recent years, most notably because they can provide a model for …
considerable interest in recent years, most notably because they can provide a model for …
Photodissociation dynamics of phenol: Multistate trajectory simulations including tunneling
We report multistate trajectory simulations, including coherence, decoherence, and
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
multidimensional tunneling, of phenol photodissociation dynamics. The calculations are …
Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho-substitution effect
GA Pino, AN Oldani, E Marceca, M Fujii… - The Journal of …, 2010 - pubs.aip.org
Lifetimes of the first electronic excited state (S 1) of fluorine and methyl ( o-, m-, and p-
) substituted phenols and their complexes with one ammonia molecule have been …
) substituted phenols and their complexes with one ammonia molecule have been …
Ab Initio Study of Potential Ultrafast Internal Conversion Routes in Oxybenzone, Caffeic Acid, and Ferulic Acid: Implications for Sunscreens
Oxybenzone (OB) and ferulic acid (FA) both find use in commercial sunscreens; caffeic acid
(CA) differs from FA by virtue of an− OH group in place of a− OCH3 group on the aromatic …
(CA) differs from FA by virtue of an− OH group in place of a− OCH3 group on the aromatic …