Water structures on Pb(100) and (111) surface studied with the Interface force field

Grand-Canonical Model of Electrochemical Double Layers from a Hybrid Density–Potential Functional

(2021) Jun Huang et al.   Journal of Chemical Theory and Computation

Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches

(2020) Hendrik H. Heenen et al.   JOURNAL OF CHEMICAL PHYSICS

P-block metal-based (Sn, In, Bi, Pb) electrocatalysts for selective reduction of CO2 to formate

(2020) Zhenni Yang et al.   APL Materials

Toward an Atomic-Scale Understanding of Electrochemical Interface Structure and Dynamics

(2019) Olaf M. Magnussen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface

(2019) Thomas Ludwig et al.   Journal of Physical Chemistry C

Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte

(2019) Stephanie Nitopi et al.   CHEMICAL REVIEWS

Force Field for Water over Pt(111): Development, Assessment, and Comparison

(2018) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces

(2017) Andrej Berg et al.   Journal of Chemical Theory and Computation

CO2 Reduction Mechanism on the Pb(111) Surface: Effect of Solvent and Cations

(2017) Chen Xu Zhao et al.   Journal of Physical Chemistry C

Interfacial water reorganization as a pH-dependent descriptor of the hydrogen evolution rate on platinum electrodes

(2017) Isis Ledezma-Yanez et al.   Nature Energy

Selective Catalytic Synthesis Using the Combination of Carbon Dioxide and Hydrogen: Catalytic Chess at the Interface of Energy and Chemistry

(2016) Jürgen Klankermayer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

First-principles study of the structure of water layers on flat and stepped Pb electrodes

(2016) Xiaohang Lin et al.   Beilstein Journal of Nanotechnology

Hydrogen energy future with formic acid: a renewable chemical hydrogen storage system

(2016) Ashish Kumar Singh et al.   Catalysis Science & Technology

Electrochemical Reduction of Carbon Dioxide to Formate on Tin–Lead Alloys

(2016) Song Yi Choi et al.   ACS Sustainable Chemistry & Engineering

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid

(2015) Jong Suk Yoo et al.   ChemSusChem

A DFT study of CO2 electrochemical reduction on Pb(211) and Sn(112)

(2015) Chaonan Cui et al.   Science China-Chemistry

Water Structures at Metal Electrodes Studied by Ab Initio Molecular Dynamics Simulations

(2014) Axel Groß et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Controlling H+ vs CO2 Reduction Selectivity on Pb Electrodes

(2014) Chang Hoon Lee et al.   ACS Catalysis

Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field

(2013) Hendrik Heinz et al.   LANGMUIR

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Anomalous Wetting Layer at the Au(111) Surface

(2011) G. Cicero et al.   Journal of Physical Chemistry Letters

First-principles study of the water structure on flat and stepped gold surfaces

(2011) Xiaohang Lin et al.   SURFACE SCIENCE

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Metal- and Hydrogen-Bonding Competition during Water Adsorption on Pd(111) and Ru(0001)

(2009) Mous Tatarkhanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Properties of metal–water interfaces studied from first principles

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

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

(2009) Christine Peter et al.   Soft Matter

Diffusion of water submonolayers on hydrophilic surfaces

(2008) Jae Hyun Park et al.   APPLIED PHYSICS LETTERS

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS