Add to ORKGThe high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces’ structure. In this Letter dipolar interactions of halides in water are investigated through Car-Parrinello Molecular Dynamics simulations. Contrary to previous studies, a different polarization of first and second hydration shell water molecules is found. The analysis hints that existing classical polarizable force fields lack a description of short-range interactions which causes an overestimation of polarization effects
Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bond...
Understanding the performance of individual ions in salt solutions and the consequence of ionic hydr...
Dipole polarizabilities of individual ionic or molecular species are computed in three different liq...
The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from ...
The effect of asymmetric aqueous solvation on the polarizability of the chlo-ride anion is investiga...
Ion specific behavior of halides at surfaces of aqueous basic amino acids is unravelled by means of ...
International audienceWe propose a general strategy to remediate force‐field artifacts in describing...
We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed at de...
International audienceThe properties of halides from the lightest, Fuoride (F-), to the heaviest, a...
This paper investigated polarization properties of water molecules in close proximity to an ionic ch...
Dipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles....
Recent theoretical and experimental studies have shown that polarizable anions, such as iodide and b...
The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in wat...
Polarizable and nonpolarizable potential models for both water and chloride are used to address the ...
11 pagesInternational audienceIn this work, we investigate the hydration of the halide ions fluoride...
Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bond...
Understanding the performance of individual ions in salt solutions and the consequence of ionic hydr...
Dipole polarizabilities of individual ionic or molecular species are computed in three different liq...
The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from ...
The effect of asymmetric aqueous solvation on the polarizability of the chlo-ride anion is investiga...
Ion specific behavior of halides at surfaces of aqueous basic amino acids is unravelled by means of ...
International audienceWe propose a general strategy to remediate force‐field artifacts in describing...
We present results from theoretical studies of aqueous ionic solvation of alkali halides aimed at de...
International audienceThe properties of halides from the lightest, Fuoride (F-), to the heaviest, a...
This paper investigated polarization properties of water molecules in close proximity to an ionic ch...
Dipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles....
Recent theoretical and experimental studies have shown that polarizable anions, such as iodide and b...
The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in wat...
Polarizable and nonpolarizable potential models for both water and chloride are used to address the ...
11 pagesInternational audienceIn this work, we investigate the hydration of the halide ions fluoride...
Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bond...
Understanding the performance of individual ions in salt solutions and the consequence of ionic hydr...
Dipole polarizabilities of individual ionic or molecular species are computed in three different liq...