Predicting the voltage dependence of interfacial electrochemical processes at lithium-intercalated graphite edge planes

The ionization potential of aqueous hydroxide computed using many-body perturbation theory

(2014) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating the Reversibility of in Situ Generated Magnesium Organohaloaluminates for Magnesium Deposition and Dissolution

(2014) Christopher J. Barile et al.   Journal of Physical Chemistry C

Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface

(2014) Jun Cheng et al.   Journal of Physical Chemistry C

Mapping Li+ Concentration and Transport via In Situ Confocal Raman Microscopy

(2014) Jason D. Forster et al.   Journal of Physical Chemistry Letters

Unusual Stability of Acetonitrile-Based Superconcentrated Electrolytes for Fast-Charging Lithium-Ion Batteries

(2014) Yuki Yamada et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes

(2013) Ryosuke Jinnouchi et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries

(2013) Kevin Leung et al.   Journal of Physical Chemistry C

Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase

(2013) Jia Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries

(2013) Kevin Leung et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Avoiding pitfalls in the modeling of electrochemical interfaces

(2012) Mårten E. Björketun et al.   CHEMICAL PHYSICS LETTERS

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics

(2012) P. Ganesh et al.   Journal of Physical Chemistry C

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

(2012) Christopher Adriaanse et al.   Journal of Physical Chemistry Letters

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

(2012) Maria K. Y. Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Alignment of electronic energy levels at electrochemical interfaces

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

The mechanism of HF formation in LiPF6 based organic carbonate electrolytes

(2011) S.F. Lux et al.   ELECTROCHEMISTRY COMMUNICATIONS

Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential

(2011) Jenel Vatamanu et al.   Journal of Physical Chemistry C

Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes

(2011) Vyacheslav S. Bryantsev et al.   Journal of Physical Chemistry Letters

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhanced Stability of LiCoO[sub 2] Cathodes in Lithium-Ion Batteries Using Surface Modification by Atomic Layer Deposition

(2009) Yoon Seok Jung et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Molecular Catalysis of Electrochemical Reactions. Mechanistic Aspects

(2008) Jean-Michel Savéant   CHEMICAL REVIEWS

Advanced Carbon Electrode Materials for Molecular Electrochemistry

(2008) Richard L. McCreery   CHEMICAL REVIEWS

Electrode Dynamics from First Principles

(2008) Minoru Otani et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS