Food-borne chemical carcinogens and the evidence for human cancer risk

T Kobets, BPC Smith, GM Williams - Foods, 2022 - mdpi.com
Commonly consumed foods and beverages can contain chemicals with reported
carcinogenic activity in rodent models. Moreover, exposures to some of these substances …

Solvent effects on ultrafast photochemical pathways

RK Venkatraman, AJ Orr-Ewing - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Photochemical reactions are increasingly being used for chemical and
materials synthesis, for example, in photoredox catalysis, and generally involve …

sp3 C–H Arylation and Alkylation Enabled by the Synergy of Triplet Excited Ketones and Nickel Catalysts

Y Shen, Y Gu, R Martin - Journal of the American Chemical …, 2018 - ACS Publications
Triplet ketone sensitizers are of central importance within the realm of photochemical
transformations. Although the radical-type character of triplet excited states of diaryl ketones …

Assessing the performances of CASPT2 and NEVPT2 for vertical excitation energies

R Sarkar, PF Loos, M Boggio-Pasqua… - Journal of Chemical …, 2022 - ACS Publications
Methods able to simultaneously account for both static and dynamic electron correlations
have often been employed, not only to model photochemical events but also to provide …

The IPEA dilemma in CASPT2

JP Zobel, JJ Nogueira, L González - Chemical science, 2017 - pubs.rsc.org
Multi-configurational second order perturbation theory (CASPT2) has become a very
popular method for describing excited-state properties since its development in 1990. To …

Benzophenone ultrafast triplet population: revisiting the kinetic model by surface-hopping dynamics

M Marazzi, S Mai, D Roca-Sanjuán… - The Journal of …, 2016 - ACS Publications
The photochemistry of benzophenone, a paradigmatic organic molecule for
photosensitization, was investigated by means of surface-hopping ab initio molecular …

Synthesis of Polymer Brushes Via SI‐PET‐RAFT for Photodynamic Inactivation of Bacteria

G Ng, P Judzewitsch, M Li, CW Pester… - Macromolecular …, 2021 - Wiley Online Library
Biofilms are a persistent issue in healthcare and industry. Once formed, the eradication of
biofilms is challenging as the extracellular polymeric matrix provides protection against …

Understanding DNA under oxidative stress and sensitization: The role of molecular modeling

E Dumont, A Monari - Frontiers in chemistry, 2015 - frontiersin.org
DNA is constantly exposed to damaging threats coming from oxidative stress, ie, from the
presence of free radicals and reactive oxygen species. Sensitization from exogenous and …

Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates

A Francés-Monerris, M Lineros-Rosa… - Chemical …, 2020 - pubs.rsc.org
The propensity of 5-formyluracil and 5-formylcytosine, ie oxidative lesions and epigenetic
intermediates, in acting as intrinsic DNA photosensitizers is unraveled by using a …

A perspective on the ultrafast photochemistry of solution-phase sunscreen molecules

LA Baker, SE Greenough… - The Journal of Physical …, 2016 - ACS Publications
Sunscreens are one of the most common ways of providing on-demand additional
photoprotection to the skin. Ultrafast transient absorption spectroscopy has recently proven …