Hydrated anions: From clusters to bulk solution with quasi-chemical theory

DT Gomez, LR Pratt, DN Asthagiri… - Accounts of Chemical …, 2022 - ACS Publications
Conspectus The interactions of hydrated ions with molecular and macromolecular solution
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …

Hydration mimicry by membrane ion channels

MI Chaudhari, JM Vanegas, LR Pratt… - Annual review of …, 2020 - annualreviews.org
Ions transiting biomembranes might pass readily from water through ion-specific membrane
proteins if these protein channels provide environments similar to the aqueous solution …

Machine learning-guided approach for studying solvation environments

Y Basdogan, MC Groenenboom… - Journal of chemical …, 2019 - ACS Publications
Molecular-level understanding and characterization of solvation environments are often
needed across chemistry, biology, and engineering. Toward practical modeling of local …

Car-Parrinello molecular dynamics study of CuF, AgF, CuPF6 and AgPF6 in acetonitrile solvent and Cluster-Continuum calculation of the solvation free energy of Cu (I …

JR Pliego - Journal of Molecular Liquids, 2022 - Elsevier
The CuF species in acetonitrile solution is a potential intermediate in copper catalyzed
fluorination. In the process, different species such as Cu+, Ag+, CuF and AgF could be …

Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq)

A Muralidharan, LR Pratt, MI Chaudhari… - Chemical Physics …, 2019 - Elsevier
Anion hydration is complicated by H-bond between neighboring water molecules in addition
to H-bond donation to the anion. This situation leads to competing structures and …

[HTML][HTML] Strontium and barium in aqueous solution and a potassium channel binding site

MI Chaudhari, SB Rempe - The Journal of Chemical Physics, 2018 - pubs.aip.org
Ion hydration structure and free energy establish criteria for understanding selective ion
binding in potassium (K+) ion channels and may be significant to understanding blocking …

[HTML][HTML] First-principles modeling of chemistry in mixed solvents: Where to go from here?

AM Maldonado, Y Basdogan, JT Berryman… - The Journal of …, 2020 - pubs.aip.org
Mixed solvents (ie, binary or higher order mixtures of ionic or nonionic liquids) play crucial
roles in chemical syntheses, separations, and electrochemical devices because they can be …

QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models

EE Wait, CR Riley, MM Manginell… - The Journal of …, 2025 - ACS Publications
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are
inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin …

Free energies of hydration for metal ions from heats of vaporization

KP Kepp - The Journal of Physical Chemistry A, 2019 - ACS Publications
Consistent thermochemical data are of major importance for predicting and rationalizing
stability and reactivity throughout chemistry. The free energy of hydration (Δ G hyd) …

Binding of Sulfates and Water to Monovalent Cations

MJ Stevens, SB Rempe - The Journal of Physical Chemistry A, 2024 - ACS Publications
The binding of the sulfate ligand group to monovalent cations in the presence of water is
important for many systems. To understand the structure and energetics of sulfate …