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) …
Redox-active ligands for chemical, electrochemical, and photochemical molecular conversionsFree GPT-4
A central issue in the design of reactions and catalysts based on metal complexes is the
hybridization of functional ligands with metal atoms. Recent studies have demonstrated that …
hybridization of functional ligands with metal atoms. Recent studies have demonstrated that …
The photochemical reaction of phenol becomes ultrafast at the air–water interface
R Kusaka, S Nihonyanagi, T Tahara - Nature Chemistry, 2021 - nature.com
Reactions at the interface between water and other phases play important roles in nature
and in various chemical systems. Although some experimental and theoretical studies …
and in various chemical systems. Although some experimental and theoretical studies …
High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics
Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …
increasingly been shown to play an important role in chemical processes, particularly those …
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 …
Why the photochemical reaction of phenol becomes ultrafast at the air–water interface: The effect of surface hydration
Photochemical reactions at the air–water interface can show remarkably different rates from
those in bulk water. The present study elucidates the reaction mechanism of phenol …
those in bulk water. The present study elucidates the reaction mechanism of phenol …
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 …
[HTML][HTML] Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
DV Makhov, C Symonds, S Fernandez-Alberti… - Chemical Physics, 2017 - Elsevier
Abstract The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique
which allows treatment of a large number of quantum nuclear degrees of freedom. This …
which allows treatment of a large number of quantum nuclear degrees of freedom. This …
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 …
Photooxidation of the phenolate anion is accelerated at the water/air interface
CJC Jordan, EA Lowe, JRR Verlet - Journal of the American …, 2022 - ACS Publications
Molecular photodynamics can be dramatically affected at the water/air interface. Probing
such dynamics is challenging, with product formation often probed indirectly through its …
such dynamics is challenging, with product formation often probed indirectly through its …