Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems

J Liu, X He - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …

Dynamics of anions: from bound to unbound states and everything In between

CJ Clarke, JRR Verlet - Annual Review of Physical Chemistry, 2024 - annualreviews.org
Gas-phase anions present an ideal playground for the exploration of excited-state dynamics.
They offer control in terms of the mass, extent of solvation, internal temperature, and …

Ultrafast dynamics of temporary anions probed through the prism of photodetachment

CS Anstöter, JN Bull, JRR Verlet - International Reviews in Physical …, 2016 - Taylor & Francis
The recently developed method of frequency-, angle-, and time-resolved photoelectron
imaging (FAT-PI) applied to the study of the dynamics of resonances of open-shell anions is …

Fragment quantum mechanical method for excited states of proteins: Development and application to the green fluorescent protein

X **, WJ Glover, X He - Journal of Chemical Theory and …, 2020 - ACS Publications
Understanding the excited-state properties of luminescent biomolecules is of central
importance to their biophysical applications. In this study, we develop the Electrostatically …

Role of nonvalence states in the ultrafast dynamics of isolated anions

JRR Verlet, CS Anstoter, JN Bull… - The Journal of Physical …, 2020 - ACS Publications
Nonvalence states of neutral molecules (Rydberg states) play important roles in
nonadiabatic dynamics of excited states. In anions, such nonadiabatic transitions between …

Hydrogen bonds in excited state proton transfer

DA Horke, HM Watts, AD Smith, E Jager, E Springate… - Physical review …, 2016 - APS
Hydrogen bonding interactions between biological chromophores and their surrounding
protein and solvent environment significantly affect the photochemical pathways of the …

Resonances of the anthracenyl anion probed by frequency-resolved photoelectron imaging of collision-induced dissociated anthracene carboxylic acid

LH Stanley, CS Anstöter, JRR Verlet - Chemical Science, 2017 - pubs.rsc.org
Resonances in polyaromatic hydrocarbon (PAH) anions are key intermediates in a number
of processes such as electron transfer in organic electronics and electron attachment in the …

Anion photoelectron spectroscopy of protein chromophores

A Henley, HH Fielding - International Reviews in Physical …, 2019 - Taylor & Francis
Photoactive proteins that efficiently and selectively transfer light energy into a physical
response are ubiquitous in nature. The small molecule chromophores that lie at the heart of …

New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent …

E Opoku, F Pawłowski, JV Ortiz - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Ab initio electron-propagator calculations continue to be useful companions to experimental
investigations of electronic structure in molecular anions. A new generation of electron …

Ultrafast dynamics of formation and autodetachment of a dipole-bound state in an open-shell π-stacked dimer anion

JN Bull, CW West, JRR Verlet - Chemical Science, 2016 - pubs.rsc.org
Isolated π-stacked dimer radical anions present the simplest model of an excess electron in
a π-stacked environment. Here, frequency-, angle-, and time-resolved photoelectron …