Solvation enthalpies of various ions in water and heavy water
CV Krishnan, HL Friedman - The Journal of Physical Chemistry, 1970 - ACS Publications
… For these ions and for several oxyanions theenthalpy of … to the enthalpy of solvation of the
ion, while for the halide ions the … ions on the relative fugacities of H2160 and H2180 in water …
ion, while for the halide ions the … ions on the relative fugacities of H2160 and H2180 in water …
The solvation of Na+ in water: First-principles simulations
… In this paper we focus on the solvation of the sodium ion in water and present the results of
… and theoretical investigations have been carried out to study the solvation of Na in water, …
… and theoretical investigations have been carried out to study the solvation of Na in water, …
Solvation and hydration of proteins and nucleic acids: a theoretical view of simulation and experiment
… solvation but even local hydration patterns are more accurately discussed in the context of
water distributions rather than individual molecules of water. … of ions on the water structure are …
water distributions rather than individual molecules of water. … of ions on the water structure are …
Solvation of transition metal ions by water. Sequential binding energies of M+ (H2O) x (x= 1-4) for M= Ti to Cu determined by collision-induced dissociation
NF Dalleska, K Honma, LS Sunderlin… - Journal of the …, 1994 - ACS Publications
… water molecules to the first-row transition metalpositive ions as determined by CID in a guided
ion … For clusters with one and two water ligands, the theoretical predictions7 agree quite …
ion … For clusters with one and two water ligands, the theoretical predictions7 agree quite …
Like-Charge Attraction of Molecular Cations in Water: Subtle Balance between Interionic Interactions and Ionic Solvation Effect
T Inagaki, S Aono, H Nakano… - The Journal of Physical …, 2014 - ACS Publications
… for selected ion pairs for examining the dependence of free energy profiles on solvation
models… interactions and ionic solvation effects that determines the stability of ion pairs in solution. …
models… interactions and ionic solvation effects that determines the stability of ion pairs in solution. …
Solvation structures of calcium and magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics
J Liu, R Liu, Y Cao, M Chen - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
… effects on the solvation structure of Ca 2+ than … water molecules surrounding the cation.
Through the time correlation functions, we conclude that the water molecules in the first solvation …
Through the time correlation functions, we conclude that the water molecules in the first solvation …
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory
… which is indicative of a significantly disordered first solvation shell. By performing a series of
… that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly …
… that the solvated ion orbital energy levels (unlike the band structure of liquid water) strongly …
Dependence of ion hydration on the sign of the ion's charge
A Grossfield - The Journal of chemical physics, 2005 - pubs.aip.org
… first solvation shell surrounding cations is frustrated by competition between ion-water and
water-water interactions, solvation of anions is compatible with good water-water interactions. …
water-water interactions, solvation of anions is compatible with good water-water interactions. …
Density functional theory based molecular-dynamics study of aqueous iodide solvation
JM Heuft, EJ Meijer - The Journal of chemical physics, 2005 - pubs.aip.org
… the solvation of iodide in water using density functional theory … a study of the solvation of
the iodide ion, employing ab initio … largest ionic radius and the weakest ion-water interaction. …
the iodide ion, employing ab initio … largest ionic radius and the weakest ion-water interaction. …
Water solvation properties: an experimental and theoretical investigation of salt solutions at finite dilution
… show that salt ions modify the IR properties of water as a … Both theory and experiments indicate
a lowering of dipole … and second solvation shells not being polarized to the extent of water …
a lowering of dipole … and second solvation shells not being polarized to the extent of water …