Understanding the role of ions and water molecules in the NaCl dissolution process

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions

(2012) Felix Hanke et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Autocatalytic and Cooperatively Stabilized Dissociation of Water on a Stepped Platinum Surface

(2012) Davide Donadio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Trends in water monomer adsorption and dissociation on flat insulating surfaces

(2011) Xiao Liang Hu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Initial stages of salt crystal dissolution determined with ab initio molecular dynamics

(2011) Li-Min Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers

(2011) Timothy J. Lawton et al.   PHYSICAL REVIEW LETTERS

Water-hydroxyl phases on an open metal surface: breaking the ice rules

(2011) Matthew Forster et al.   Chemical Science

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

(2010) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

(2009) Li-Min Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Dissolution of Solid NaCl Nanoparticles Embedded in Supersaturated Water Vapor Probed by Molecular Dynamic Simulations

(2008) Alexander Y. Zasetsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation between Charge State of Insulating NaCl Surfaces and Ionic Mobility Induced by Water Adsorption: A Combined Ambient Pressure X-ray Photoelectron Spectroscopy and Scanning Force Microscopy Study

(2008) Albert Verdaguer et al.   Journal of Physical Chemistry C

Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics

(2008) Limin Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How strong is the bond between water and salt?

(2008) Bo Li et al.   SURFACE SCIENCE