Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

LA Baker, B Marchetti, TNV Karsili… - Chemical Society …, 2017 - pubs.rsc.org
Evolution has ensured that plants and animals have developed effective protection
mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR) …

Gas-phase femtosecond particle spectroscopy: a bottom-up approach to nucleotide dynamics

VG Stavros, JRR Verlet - Annual Review of Physical Chemistry, 2016 - annualreviews.org
We summarize how gas-phase ultrafast charged-particle spectroscopy has been used to
provide an understanding of the photophysics of DNA building blocks. We focus on adenine …

A 'bottom up', ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base …

B Marchetti, TNV Karsili, MNR Ashfold… - Physical Chemistry …, 2016 - pubs.rsc.org
The availability of non-radiative decay mechanisms by which photoexcited molecules can
revert to their ground electronic state, without experiencing potentially deleterious chemical …

Effect of the thermal fluctuations of the photophysics of GC and CG DNA steps: a computational dynamical study

H Asha, JA Green, L Esposito… - The Journal of …, 2022 - ACS Publications
Here we refine and assess two computational procedures aimed to include the effect of
thermal fluctuations on the electronic spectra and the ultrafast excited state dynamics of …

The study of reactive intermediates in condensed phases

BK Carpenter, JN Harvey… - Journal of the American …, 2016 - ACS Publications
Novel experimental techniques and computational methods have provided new insight into
the behavior of reactive intermediates in solution. The results of these studies show that …

Fragment diabatization linear vibronic coupling Model for quantum dynamics of multichromophoric systems: population of the charge-transfer state in the photoexcited …

JA Green, M Yaghoubi Jouybari, H Asha… - Journal of Chemical …, 2021 - ACS Publications
We introduce a method (FrD-LVC) based on a fragment diabatization (FrD) for the
parametrization of a linear vibronic coupling (LVC) model suitable for studying the …

Electron-driven proton transfer relieves excited-state antiaromaticity in photoexcited DNA base pairs

LJ Karas, CH Wu, H Ottosson, JI Wu - Chemical Science, 2020 - pubs.rsc.org
The Watson–Crick A· T and G· C base pairs are not only electronically complementary, but
also photochemically complementary. Upon UV irradiation, DNA base pairs undergo …

Ultrafast proton transfer dynamics on the repulsive potential of the ethanol dication: roaming-mediated isomerization versus coulomb explosion

E Wang, X Shan, L Chen, T Pfeifer… - The Journal of …, 2020 - ACS Publications
If a molecular dication is produced on a repulsive potential energy surface (PES), it normally
dissociates. Before that, however, ultrafast nuclear dynamics can change the PES and …

Prebiotic synthesis of nucleic acids and their building blocks at the atomic level–merging models and mechanisms from advanced computations and experiments

JE Šponer, R Szabla, RW Góra, AM Saitta… - Physical Chemistry …, 2016 - pubs.rsc.org
The origin of life on Earth is one of the most fascinating questions of contemporary science.
Extensive research in the past decades furnished diverse experimental proposals for the …

Taking the plunge: chemical reaction dynamics in liquids

AJ Orr-Ewing - Chemical Society Reviews, 2017 - pubs.rsc.org
The dynamics of chemical reactions in liquid solutions are now amenable to direct study
using ultrafast laser spectroscopy techniques and advances in computer simulation …