Multireference approaches for excited states of molecules

H Lischka, D Nachtigallova, AJA Aquino… - Chemical …, 2018 - ACS Publications
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

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) …

How nature covers its bases

S Boldissar, MS de Vries - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
The response of DNA and RNA bases to ultraviolet (UV) radiation has been receiving
increasing attention for a number of important reasons:(i) the selection of the building blocks …

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

GW Richings, S Habershon - The Journal of Chemical Physics, 2018 - pubs.aip.org
We present significant algorithmic improvements to a recently proposed direct quantum
dynamics method, based upon combining well established grid-based quantum dynamics …

Ultrafast valence to non-valence excited state dynamics in a common anionic chromophore

JN Bull, CS Anstöter, JRR Verlet - Nature Communications, 2019 - nature.com
Non-valence states in neutral molecules (Rydberg states) have well-established roles and
importance in photochemistry, however, considerably less is known about the role of non …

Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters

A Kunin, DM Neumark - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Iodide–nucleobase (I−· N) clusters studied by time-resolved photoelectron spectroscopy
(TRPES) are an opportune model system for examining radiative damage of DNA induced …

Excited-state dynamics in the RNA nucleotide uridine 5′-monophosphate investigated using femtosecond broadband transient absorption spectroscopy

MM Brister, CE Crespo-Hernández - The journal of physical …, 2019 - ACS Publications
Damage to RNA from ultraviolet radiation induces chemical modifications to the
nucleobases. Unraveling the excited states involved in these reactions is essential; …

Coherent two-dimensional electronic mass spectrometry

S Roeding, T Brixner - Nature Communications, 2018 - nature.com
Abstract Coherent two-dimensional (2D) optical spectroscopy has revolutionized our ability
to probe many types of couplings and ultrafast dynamics in complex quantum systems. The …

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 …

Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters

B Milovanović, J Novak, M Etinski, W Domcke… - Physical Chemistry …, 2021 - pubs.rsc.org
Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …