First-principles molecular dynamics simulations of the H2O / Cu(111) interface

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

(2010) Gui-Chang Wang et al.   Journal of Physical Chemistry Letters

The role of hydrogen bonding in water–metal interactions

(2010) Adrien Poissier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pentagons and Heptagons in the First Water Layer on Pt(111)

(2010) S. Nie et al.   PHYSICAL REVIEW LETTERS

Intermolecular vibrational study in liquid water and ice by using far infrared spectroscopy with synchrotron radiation of MIRRORCLE 20

(2010) Nobuhiro Miura et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

(2009) José L. C. Fajín et al.   JOURNAL OF CHEMICAL PHYSICS

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

A one-dimensional ice structure built from pentagons

(2009) Javier Carrasco et al.   NATURE MATERIALS

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of the water/platinum interface––a first principles simulation under bias potential

(2008) Minoru Otani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS