Sprayed water microdroplets containing dissolved pyridine spontaneously generate pyridyl anions
The anion of pyridine, C5H5N−, has been thought to be short lived in the gas phase and
was only previously observed indirectly. In the condensed phase, C5H5N− is known to be …
was only previously observed indirectly. In the condensed phase, C5H5N− is known to be …
Secondary electron attachment-induced radiation damage to genetic materials
Reactions of radiation-produced secondary electrons (SEs) with biomacromolecules (eg,
DNA) are considered one of the primary causes of radiation-induced cell death. In this …
DNA) are considered one of the primary causes of radiation-induced cell death. In this …
[HTML][HTML] QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
We review recent advances in the capabilities of the open source ab initio Quantum Monte
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …
Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency …
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
This work describes a domain-based local pair natural orbital (DLPNO) implementation of
the equation of motion coupled cluster method for the computation of electron affinities (EAs) …
the equation of motion coupled cluster method for the computation of electron affinities (EAs) …
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions
We investigate the capability of several variants of the second-order approximate coupled-
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …
Single-Pole Polarization Models: Rapid Evaluation of Electron Affinities of Solvated-Electron and Superatomic Molecular Anionic States
We propose a single-parameter effective one-particle potential, termed the single-pole
exchange-correlation (1p-XC), to rapidly evaluate electron affinities (EAs) of nonvalence …
exchange-correlation (1p-XC), to rapidly evaluate electron affinities (EAs) of nonvalence …
[HTML][HTML] Photodetachment spectroscopy and resonant photoelectron imaging of cryogenically cooled 1-pyrenolate
We report an investigation of the 1-pyrenolate anion (PyO−) and the 1-pyrenoxy radical
(PyO) using photodetachment spectroscopy and resonant photoelectron imaging of …
(PyO) using photodetachment spectroscopy and resonant photoelectron imaging of …
How accurately can DFT describe non-valence anions?
G Thiam, F Rabilloud - Journal of Chemical Theory and …, 2023 - ACS Publications
Weakly bound non-valence anions are molecular systems where the excess electron
stabilizes in a very diffuse orbital whose size, shape, and binding energy (∼ 1–100 meV) …
stabilizes in a very diffuse orbital whose size, shape, and binding energy (∼ 1–100 meV) …
Efficient EOM-CC-based protocol for the calculation of electron affinity of solvated nucleobases: Uracil as a case study
We present an explicit solvation protocol for the calculation of electron affinity values of the
solvated nucleobases. The protocol uses a quantum mechanics/molecular mechanics …
solvated nucleobases. The protocol uses a quantum mechanics/molecular mechanics …
Accurate predictions of electron binding energies of dipole-bound anions via quantum Monte Carlo methods
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse
nonvalence orbitals with most of their charge density far from the nuclei, forming so-called …
nonvalence orbitals with most of their charge density far from the nuclei, forming so-called …