Ions in solutions: Determining their polarizabilities from first-principles

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

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

Variation of Ion Polarizability from Vacuum to Hydration: Insights from Hirshfeld Partitioning

(2010) Brad A. Bauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

(2010) Benjamin Rotenberg et al.   PHYSICAL REVIEW LETTERS

On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation

(2009) Benjamin Rotenberg et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Molecular polarizabilities in aqueous proton transfer reactions

(2009) Andrei Buin et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

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

Benchmarking Polarizable Molecular Dynamics Simulations of Aqueous Sodium Hydroxide by Diffraction Measurements†

(2009) Robert Vácha et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ion Specificity at the Peptide Bond: Molecular Dynamics Simulations ofN-Methylacetamide in Aqueous Salt Solutions

(2009) Jan Heyda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nonspecific DNA-Protein Interaction: Why Proteins Can Diffuse along DNA

(2009) Vincent Dahirel et al.   PHYSICAL REVIEW LETTERS

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

(2009) S. T. Roberts et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

(2008) Teodoro Laino et al.   JOURNAL OF CHEMICAL PHYSICS

Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models†

(2008) Tsun-Mei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizabilities of individual molecules and ions in liquids from first principles

(2008) M Salanne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Response to Comment on Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by J. K. Beattie, Phys. Chem. Chem. Phys., 2007,9, DOI: 10.1039/b713702h

(2007) Robert Vácha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS