Path-integral approximations to quantum dynamics
SC Althorpe - The European Physical Journal B, 2021 - Springer
Imaginary-time path-integral or 'ring-polymer'methods have been used to simulate quantum
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …
(Boltzmann) statistical properties since the 1980s. This article reviews the more recent …
Recent advances in understanding the role of solvated electrons at the plasma-liquid interface of solution-based gas discharges
The solvated electron is one of the strongest known reducing species. Solution-based glow
discharges, in which a gaseous discharge is ignited between a metal electrode and a liquid …
discharges, in which a gaseous discharge is ignited between a metal electrode and a liquid …
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 …
[HTML][HTML] Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the
electron-transfer dynamics to the solvent involving a complex interplay between electronic …
electron-transfer dynamics to the solvent involving a complex interplay between 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 …
[HTML][HTML] Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A …
The development of novel double-hybrid density functionals offers new levels of accuracy
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
Photoionization of the aqueous phase: clusters, droplets and liquid jets
R Signorell, B Winter - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
This perspective article reviews specific challenges associated with photoemission
spectroscopy of bulk liquid water, aqueous solutions, water droplets and water clusters. The …
spectroscopy of bulk liquid water, aqueous solutions, water droplets and water clusters. The …
A complete description of thermodynamic stabilities of molecular crystals
Predictions of relative stabilities of (competing) molecular crystals are of great technological
relevance, most notably for the pharmaceutical industry. However, they present a long …
relevance, most notably for the pharmaceutical industry. However, they present a long …
Birth of the hydrated electron via charge-transfer-to-solvent excitation of aqueous iodide
A primary means to generate hydrated electrons in laboratory experiments is excitation to
the charge-transfer-to-solvent (CTTS) state of a solute such as I–(aq), but this initial step in …
the charge-transfer-to-solvent (CTTS) state of a solute such as I–(aq), but this initial step in …
Toward high-level machine learning potential for water based on quantum fragmentation and neural networks
Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level
wave function theories is still a formidable task for computational chemists owing to the high …
wave function theories is still a formidable task for computational chemists owing to the high …