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 …
Real single ion solvation free energies with quantum mechanical simulation
Single ion solvation free energies are one of the most important properties of electrolyte
solutions and yet there is ongoing debate about what these values are. Only the values for …
solutions and yet there is ongoing debate about what these values are. Only the values for …
[HTML][HTML] Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
Determining the solvation free energies of single ions in water is one of the most
fundamental problems in physical chemistry and yet many unresolved questions remain. In …
fundamental problems in physical chemistry and yet many unresolved questions remain. In …
The solvation structure and thermodynamics of aqueous vanadium cations
The present work seeks to understand the chemical structure and solvation thermodynamics
of aqueous vanadium cations commonly employed in vanadium redox flow batteries. First …
of aqueous vanadium cations commonly employed in vanadium redox flow batteries. First …
Cluster-continuum calculations of hydration free energies of anions and group 12 divalent cations
Understanding aqueous phase processes involving group 12 metal cations is relevant to
both environmental and biological sciences. Here, quantum chemical methods and …
both environmental and biological sciences. Here, quantum chemical methods and …
Single-ion solvation free energy: A new cluster–continuum approach based on the cluster expansion method
VC Rufino, JR Pliego Jr - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Accurate calculation of the solvation free energy of single ions remains an important goal,
involving development in the dielectric continuum solvation models, and statistical …
involving development in the dielectric continuum solvation models, and statistical …
Thermodynamics of hydration from the perspective of the molecular quasichemical theory of solutions
DN Asthagiri, ME Paulaitis, LR Pratt - The Journal of Physical …, 2021 - ACS Publications
The quasichemical organization of the potential distribution theorem, molecular
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …
Dark air–liquid interfacial chemistry of glyoxal and hydrogen peroxide
The air–liquid (a–l) interfacial chemistry of glyoxal is of great interest in atmospheric
chemistry. We present molecular imaging of glyoxal and hydrogen peroxide (H2O2) dark …
chemistry. We present molecular imaging of glyoxal and hydrogen peroxide (H2O2) dark …
Regularizing binding energy distributions and the hydration free energy of protein cytochrome c from all-atom simulations
V Weber, D Asthagiri - Journal of Chemical Theory and …, 2012 - ACS Publications
By introducing an external field to temper short-range protein water interactions, we
regularize the statistical problem of calculating the hydration free energy, μex, of the protein …
regularize the statistical problem of calculating the hydration free energy, μex, of the protein …
Modulation of ion transport through nanopores in water desalination: a molecular dynamics study
L Qin, H Huang, J Zhou - Molecular Simulation, 2023 - Taylor & Francis
ABSTRACT A good understanding of ion transport mechanisms through nanopores is an
important issue for the development of advanced water desalination technologies. We use …
important issue for the development of advanced water desalination technologies. We use …