Bias-dependent local structure of water molecules at a metallic interface

Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach

(2017) Gustavo T. Feliciano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water at Interfaces

(2016) Olle Björneholm et al.   CHEMICAL REVIEWS

Local order of liquid water at metallic electrode surfaces

(2015) Luana S. Pedroza et al.   JOURNAL OF CHEMICAL PHYSICS

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Capacitive DNA Detection Driven by Electronic Charge Fluctuations in a Graphene Nanopore

(2015) Gustavo T. Feliciano et al.   Physical Review Applied

Interaction of Water Molecule with Au(111) and Au(110) Surfaces under the Influence of an External Electric Field

(2014) Ahmed Huzayyin et al.   Journal of Physical Chemistry C

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

(2014) Amaury de Melo Souza et al.   Nanoscale

The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy

(2014) J.-J. Velasco-Velez et al.   SCIENCE

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

(2013) A. M. Souza et al.   PHYSICAL REVIEW B

First-principles computational electrochemistry: Achievements and challenges

(2012) Federico Calle-Vallejo et al.   ELECTROCHIMICA ACTA

The road from animal electricity to green energy: combining experiment and theory in electrocatalysis

(2012) Jeffrey Greeley et al.   Energy & Environmental Science

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential

(2012) Matt K. Petersen et al.   Journal of Physical Chemistry C

Alignment of electronic energy levels at electrochemical interfaces

(2012) Jun Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Anomalous Wetting Layer at the Au(111) Surface

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

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

(2011) M. Strange et al.   PHYSICAL REVIEW B

Current-induced energy barrier suppression for electromigration from first principles

(2011) Ruoxing Zhang et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

The role of hydrogen bonding in water–metal interactions

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

Ab initiostudy of electron transport in dry poly(G)-poly(C)A-DNA strands

(2010) C. D. Pemmaraju et al.   PHYSICAL REVIEW B

Nonconservative generalized current-induced forces

(2010) Tchavdar N. Todorov et al.   PHYSICAL REVIEW B

Imaging Pauli Repulsion in Scanning Tunneling Microscopy

(2010) C. Weiss et al.   PHYSICAL REVIEW LETTERS

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces

(2009) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Towards the computational design of solid catalysts

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

Water adsorption and the wetting of metal surfaces

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

Water at an electrochemical interface—a simulation study

(2008) Adam P. Willard et al.   FARADAY DISCUSSIONS