Toward a first-principles framework for predicting collective properties of electrolytes
Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …
that we have a nearly complete understanding of the fundamental properties of these …
Selective CO2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer
Enzymes feature the concerted operation of multiple components around an active site,
leading to exquisite catalytic specificity. Realizing such configurations on synthetic catalyst …
leading to exquisite catalytic specificity. Realizing such configurations on synthetic catalyst …
Water structure in the electrical double layer and the contributions to the total interfacial potential at different surface charge densities
The electric double layer governs the processes of all charged surfaces in aqueous
solutions; however, elucidating the structure of the water molecules is challenging for even …
solutions; however, elucidating the structure of the water molecules is challenging for even …
[HTML][HTML] The known-unknowns of anomalous underscreening in concentrated electrolytes
Electrolytes are central to life and technology but lack complete understanding. Recent
experiments with highly concentrated electrolytes have revealed electrostatic decay lengths …
experiments with highly concentrated electrolytes have revealed electrostatic decay lengths …
High-throughput aqueous electrolyte structure prediction using IonSolvR and equivariant graph neural network potentials
S Baker, J Pagotto, TT Duignan… - The Journal of Physical …, 2023 - ACS Publications
Neural network potentials have recently emerged as an efficient and accurate tool for
accelerating ab initio molecular dynamics (AIMD) in order to simulate complex condensed …
accelerating ab initio molecular dynamics (AIMD) in order to simulate complex condensed …
Hydration of alkali metal and halide ions from static and dynamic viewpoints
Ion hydration in aqueous solutions plays a paramount role in many fields. Despite many
studies on ion hydration, the nature of ion hydration is not consistently understood at the …
studies on ion hydration, the nature of ion hydration is not consistently understood at the …
Radicals in aqueous solution: assessment of density-corrected SCAN functional
We study self-interaction effects in solvated and strongly-correlated cationic molecular
clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue …
clusters, with a focus on the solvated hydroxyl radical. To address the self-interaction issue …
Ab Initio Simulation of Liquid Water without Artificial High Temperature
C Wang, W Tian, K Zhou - Journal of Chemical Theory and …, 2024 - ACS Publications
Comprehending the structure and dynamics of water is crucial in various fields, such as
water desalination, ion separation, electrocatalysis, and biochemical processes. While …
water desalination, ion separation, electrocatalysis, and biochemical processes. While …
Quantifying the structure of water and hydrated monovalent ions by density functional theory-based molecular dynamics
The accurate description of the structures of water and hydrated ions is important in
electrochemical desalination, ion separation, and supercapacitors. In this work, we present …
electrochemical desalination, ion separation, and supercapacitors. In this work, we present …
Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
We assess the performance of different dispersion models for several popular density
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …