Gaussian process regression for materials and molecules
We provide an introduction to Gaussian process regression (GPR) machine-learning
methods in computational materials science and chemistry. The focus of the present review …
methods in computational materials science and chemistry. The focus of the present review …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Reaction of electrons with DNA: radiation damage to radiosensitization
This review article provides a concise overview of electron involvement in DNA radiation
damage. The review begins with the various states of radiation-produced electrons …
damage. The review begins with the various states of radiation-produced electrons …
Degradation of per-and polyfluoroalkyl substances with hydrated electrons: a new mechanism from first-principles calculations
Per-and polyfluoroalkyl substances (PFASs) are synthetic contaminants found in drinking
groundwater sources and a wide variety of consumer products. Because of their adverse …
groundwater sources and a wide variety of consumer products. Because of their adverse …
The birth and evolution of solvated electrons in the water
The photo-induced radiolysis of water is an elementary reaction in biology and chemistry,
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
Simulating the ghost: quantum dynamics of the solvated electron
The nature of the bulk hydrated electron has been a challenge for both experiment and
theory due to its short lifetime and high reactivity, and the need for a high-level of electronic …
theory due to its short lifetime and high reactivity, and the need for a high-level of electronic …
Temperature dependent properties of the aqueous electron
The temperature‐dependent properties of the aqueous electron have been extensively
studied using mixed quantum‐classical simulations in a wide range of thermodynamic …
studied using mixed quantum‐classical simulations in a wide range of thermodynamic …
Structure of the aqueous electron
JM Herbert - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Recently there has been a revival of interest in the basic structure of the aqueous or
“hydrated” electron, e−(aq). According to the conventional picture, this species occupies a …
“hydrated” electron, e−(aq). According to the conventional picture, this species occupies a …
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets
GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …
molecules and solids. In a conventional GW implementation, however, its computational cost …
Roles of H-Bonding and Hydride Solvation in the Reaction of Hydrated (Di)electrons with Water to Create H2 and OH–
WR Borrelli, JL Guardado Sandoval… - Journal of Chemical …, 2024 - ACS Publications
Even though single hydrated electrons (e hyd–'s) are stable in liquid water, two hydrated
electrons can bimolecularly react with water to create H2 and hydroxide: e hyd–+ e hyd–+ …
electrons can bimolecularly react with water to create H2 and hydroxide: e hyd–+ e hyd–+ …