Role of conical intersections in molecular spectroscopy and photoinduced chemical dynamics

W Domcke, DR Yarkony - Annual review of physical chemistry, 2012 - annualreviews.org
This review describes how conical intersections affect measured molecular spectra and
simple photofragmentation processes. We consider excitations that result in electron …

Progress and challenges in the calculation of electronic excited states

L González, D Escudero, L Serrano‐Andrés - ChemPhysChem, 2012 - Wiley Online Library
A detailed understanding of the properties of electronic excited states and the reaction
mechanisms that molecules undergo after light irradiation is a fundamental ingredient for …

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) …

Excited state dynamics of DNA bases

K Kleinermanns, D Nachtigallová… - International Reviews in …, 2013 - Taylor & Francis
Biochemical reactions are subject to the particular environmental conditions of planet earth,
including solar irradiation. How DNA responds to radiation is relevant to human health …

UV direct photolysis of sulfamethoxazole and ibuprofen: an experimental and modelling study

S Luo, Z Wei, R Spinney, Z Zhang… - Journal of Hazardous …, 2018 - Elsevier
Photodegradation characteristics of pharmaceuticals and personal care products (PPCPs)
during UV irradiation are of practical and scientific importance in selecting operational …

Nonadiabatic tunneling in photodissociation of phenol

C Xie, J Ma, X Zhu, DR Yarkony, D Xie… - Journal of the American …, 2016 - ACS Publications
Using recently developed full-dimensional coupled quasi-diabatic ab initio potential energy
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 …

[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 …

Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction

EG Champenois, NH List, M Ware, M Britton… - Physical Review Letters, 2023 - APS
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction
methods is complicated by their low scattering cross sections. Here we demonstrate that …

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 …