Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts

Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water

(2017) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

(2017) Giuseppe Cassone et al.   Chemical Science

Dynamic Response in Nanoelectrowetting on a Dielectric

(2016) Jyoti Roy Choudhuri et al.   ACS Nano

Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field

(2016) Giuseppe Cassone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001)

(2015) Sara Laporte et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

(2015) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Monte Carlo Study of the Protonated Water Dimer

(2014) Mario Dagrada et al.   Journal of Chemical Theory and Computation

Concentration Dependence of the Dielectric Permittivity, Structure, and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models

(2014) Richard Renou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anomalous water diffusion in salt solutions

(2014) Yun Ding et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydration structure of salt solutions from ab initio molecular dynamics

(2013) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

Charge and Electric Field Fluctuations in Aqueous NaCl Electrolytes

(2013) Bernhard Sellner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton and light ion nanobeams from field ionization of water

(2012) Z. Hammadi et al.   APPLIED PHYSICS LETTERS

The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations

(2012) Christopher N. Rowley et al.   Journal of Chemical Theory and Computation

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

On the Effects of Temperature, Pressure, and Dissolved Salts on the Hydrogen-Bond Network of Water

(2012) N. Galamba   JOURNAL OF PHYSICAL CHEMISTRY B

Ab InitioMolecular Dynamics Study of Dissociation of Water under an Electric Field

(2012) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS

Ionization of water in interfacial electric fields: An electrochemical view

(2011) Eric M. Stuve   CHEMICAL PHYSICS LETTERS

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions

(2009) S. Sikander Azam et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multiple Phases of Liquid Water

(2008) Ivan Brovchenko et al.   CHEMPHYSCHEM

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS