Hydrated anions: From clusters to bulk solution with quasi-chemical theory
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 …
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …
Hydration mimicry by membrane ion channels
Ions transiting biomembranes might pass readily from water through ion-specific membrane
proteins if these protein channels provide environments similar to the aqueous solution …
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 …
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 …
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)
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 …
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
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 …
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?
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 …
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 …
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) …
stability and reactivity throughout chemistry. The free energy of hydration (Δ G hyd) …
Binding of Sulfates and Water to Monovalent Cations
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 …
important for many systems. To understand the structure and energetics of sulfate …