Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

(2016) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water

(2016) Chao Zhang et al.   Journal of Physical Chemistry Letters

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility

(2016) Ivo Nezbeda et al.   MOLECULAR PHYSICS

First-Principles Investigation of the Electronic Properties and Stabilities of the LaAlO3 (001) and (110) (1 × 1) Polar Terminations

(2015) Hong Chen et al.   Journal of Physical Chemistry C

First-principles study of surface charging inLaAlO3/SrTiO3heterostructures

(2015) K. Krishnaswamy et al.   PHYSICAL REVIEW B

Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO

(2014) Benjamin E. Gaddy et al.   PHYSICAL REVIEW B

Polarity in Oxide Nano-objects

(2012) Claudine Noguera et al.   CHEMICAL REVIEWS

Salt effects on water/hydrophobic liquid interfaces: a molecular dynamics study

(2012) Chao Zhang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Structure and Dynamics of Hydrated and Hydroxylated Magnesium Oxide Nanoparticles

(2011) Dino Spagnoli et al.   LANGMUIR

Surface defects and conduction in polar oxide heterostructures

(2011) N. C. Bristowe et al.   PHYSICAL REVIEW B

Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength

(2010) Chao Zhang et al.   Journal of Chemical Theory and Computation

Polarity of ultrathin MgO(111) films deposited on a metal substrate

(2010) Jacek Goniakowski et al.   PHYSICAL REVIEW B

Electric displacement as the fundamental variable in electronic-structure calculations

(2009) Massimiliano Stengel et al.   Nature Physics

Stabilization of the (110) tetragonal zirconia surface by hydroxyl chemical transformation

(2009) Rafael Añez et al.   SURFACE SCIENCE

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B