Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

First-principles molecular dynamics simulation for electrochemical hydrogen production by 4,4 ′ -bipyridine molecular catalyst on silver electrode

(2017) Tamio Ikeshoji et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations

(2017) Tamio Ikeshoji et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces

(2013) Toshifumi Mori et al.   Journal of Chemical Theory and Computation

The Li-Ion Rechargeable Battery: A Perspective

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

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance

(2012) Yasunobu Ando et al.   CHEMICAL PHYSICS LETTERS

Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

(2012) Tsukuru Ohwaki et al.   JOURNAL OF CHEMICAL PHYSICS

Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study

(2012) Lidan Xing et al.   Journal of Physical Chemistry C

Flexible graphene-based lithium ion batteries with ultrafast charge and discharge rates

(2012) N. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Differentiating Contributions to “Ion Transfer” Barrier from Interphasial Resistance and Li+Desolvation at Electrolyte/Graphite Interface

(2010) Kang Xu et al.   LANGMUIR

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

Kinetics of Electrochemical Insertion and Extraction of Lithium Ion at SiO

(2009) Yuki Yamada et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Battery materials for ultrafast charging and discharging

(2009) Byoungwoo Kang et al.   NATURE

Electrode Dynamics from First Principles

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