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 …
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 …
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
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) …
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 …
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
Photodegradation characteristics of pharmaceuticals and personal care products (PPCPs)
during UV irradiation are of practical and scientific importance in selecting operational …
during UV irradiation are of practical and scientific importance in selecting operational …
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 …
[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 …
Femtosecond electronic and hydrogen structural dynamics in ammonia imaged with ultrafast electron diffraction
Directly imaging structural dynamics involving hydrogen atoms by ultrafast diffraction
methods is complicated by their low scattering cross sections. Here we demonstrate that …
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 …
blocks' for life, recent years have seen an up-surge of gas-phase spectroscopy experiments …