Structural, dynamical, and transport properties of the hydrated halides: How do At− bulk properties compare with those of the other halides, from F− to I−?

Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations

(2015) Anwesa Karmakar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulated Solvation of Organic Ions: Protonated Methylamines in Water Nanodroplets. Convergence toward Bulk Properties and the Absolute Proton Solvation Enthalpy

(2014) Céline Houriez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems

(2013) Florent Réal et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: The case of the halide ions F−, Cl−, and Br−

(2012) Michael Trumm et al.   JOURNAL OF CHEMICAL PHYSICS

Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions

(2012) Florent Réal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the molecular diffusion coefficients of dissolved , and and their dependence on isotopic mass

(2011) Richard E. Zeebe   GEOCHIMICA ET COSMOCHIMICA ACTA

Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Water reorientation dynamics in the first hydration shells of F− and I−

(2011) Jean Boisson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit

(2010) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

Quasichemical and structural analysis of polarizable anion hydration

(2010) David M. Rogers et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Ionization Potentials, Electron Affinities, Resonance Excitation Energies, Oscillator Strengths, And Ionic Radii of Element Uus (Z= 117) and Astatine

(2010) Zhiwei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

(2010) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Design of optimally switchable molecules by genetic algorithms

(2010) Niss Ole Carstensen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

Computational Investigation of the First Solvation Shell Structure of Interfacial and Bulk Aqueous Chloride and Iodide Ions†

(2008) Collin D. Wick et al.   JOURNAL OF PHYSICAL CHEMISTRY B