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 …
relationship between the structure and physicochemical properties of various chemical …
Dynamics of anions: from bound to unbound states and everything In between
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 …
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
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 …
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
Understanding the excited-state properties of luminescent biomolecules is of central
importance to their biophysical applications. In this study, we develop the Electrostatically …
importance to their biophysical applications. In this study, we develop the Electrostatically …
Role of nonvalence states in the ultrafast dynamics of isolated anions
Nonvalence states of neutral molecules (Rydberg states) play important roles in
nonadiabatic dynamics of excited states. In anions, such nonadiabatic transitions between …
nonadiabatic dynamics of excited states. In anions, such nonadiabatic transitions between …
Hydrogen bonds in excited state proton transfer
Hydrogen bonding interactions between biological chromophores and their surrounding
protein and solvent environment significantly affect the photochemical pathways of the …
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
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 …
of processes such as electron transfer in organic electronics and electron attachment in the …
Anion photoelectron spectroscopy of protein chromophores
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 …
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 …
Ab initio electron-propagator calculations continue to be useful companions to experimental
investigations of electronic structure in molecular anions. A new generation of electron …
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 …
a π-stacked environment. Here, frequency-, angle-, and time-resolved photoelectron …