Modeling of electron transfer across electrochemical interfaces: State-of-the art and challenges for quantum and computational chemistry

Electrolyte effects in a model of proton discharge on charged electrodes

(2015) Johannes Wiebe et al.   SURFACE SCIENCE

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Quantum fluctuations and isotope effects in ab initio descriptions of water

(2014) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatics of liquid interfaces

(2014) Dmitry V. Matyushov   JOURNAL OF CHEMICAL PHYSICS

Ferrocene/Ferrocenium Redox Couple at Au(111)/Ionic Liquid and Au(111)/Acetonitrile Interfaces: A Molecular-Level View at the Elementary Act

(2014) Victoria A. Nikitina et al.   Journal of Physical Chemistry C

Why Silver Deposition is so Fast: Solving the Enigma of Metal Deposition

(2013) Leandro M. C. Pinto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the Electrochemical Deposition and Dissolution of Divalent Metal Ions

(2013) Leandro M. C. Pinto et al.   CHEMPHYSCHEM

Probing the temperature dependence of proton transfer to charged platinum electrodes by reactive molecular dynamics trajectory studies

(2013) Wolfgang Schmickler et al.   ELECTROCHIMICA ACTA

Solvated protons in density functional theory—A few examples

(2013) P. Quaino et al.   ELECTROCHIMICA ACTA

Effect of the chemical order on the electrocatalytic activity of model PtCo electrodes in the oxygen reduction reaction

(2013) Marina V. Lebedeva et al.   ELECTROCHIMICA ACTA

Interfacial Bond-Breaking Electron Transfer in Mixed Water–Ethylene Glycol Solutions: Reorganization Energy and Interplay between Different Solvent Modes

(2013) Oksana Ismailova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Orbital Overlap Effects in Electron Transfer Reactions across a Metal Nanowire/Electrolyte Solution Interface

(2013) Renat R. Nazmutdinov et al.   Journal of Physical Chemistry C

Nature of proton transport in a water-filled carbon nanotube and in liquid water

(2013) Ji Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent Effect on the Potential Energy Surfaces for the One-Electron Reduction of CF3X (X = Cl, Br, I) Molecules: A DFT PCM Study

(2012) Anna Ignaczak   JOURNAL OF PHYSICAL CHEMISTRY A

Profile of the Static Permittivity Tensor of Water at Interfaces: Consequences for Capacitance, Hydration Interaction and Ion Adsorption

(2012) Douwe Jan Bonthuis et al.   LANGMUIR

Modeling and computations of the intramolecular electron transfer process in the two-heme protein cytochrome c4

(2012) Renat R. Nazmutdinov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theory of electrocatalysis: hydrogen evolution and more

(2012) E. Santos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrochemical transistor based on bridge tunneling contact containing two redox groups

(2012) I. G. Medvedev   RUSSIAN JOURNAL OF ELECTROCHEMISTRY

Modeling proton transfer to charged silver electrodes

(2011) F. Wilhelm et al.   ELECTROCHIMICA ACTA

A model for the Heyrovsky reaction as the second step in hydrogen evolution

(2011) E. Santos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formalisms for electron-exchange kinetics in aqueous solution and the role of Ab initio techniques in their implementation

(2010) Marshall D. Newton   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Toward the Reactivity Prediction: Outersphere Electroreduction of Transition-Metal Ammine Complexes

(2009) Renat R. Nazmutdinov et al.   Journal of Physical Chemistry C

Model for the electrocatalysis of hydrogen evolution

(2009) E. Santos et al.   PHYSICAL REVIEW B

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Medium and Interfacial Effects in the Multistep Reduction of Binuclear Complexes with Robson-Type Ligand

(2008) Renat R. Nazmutdinov et al.   INORGANIC CHEMISTRY

Approximate method for calculation of electron transition probability for simple outer-sphere electrochemical reactions

(2008) A. A. Kokkanen et al.   RUSSIAN JOURNAL OF ELECTROCHEMISTRY

Electronic interactions decreasing the activation barrier for the hydrogen electro-oxidation reaction

(2007) Elizabeth Santos et al.   ELECTROCHIMICA ACTA