Voltage equilibration for reactive atomistic simulations of electrochemical processes

Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells

(2015) Nicolas Onofrio et al.   NATURE MATERIALS

Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)

(2014) Martin Karplus   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mesodynamics with implicit degrees of freedom

(2014) Keng-Hua Lin et al.   JOURNAL OF CHEMICAL PHYSICS

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Redox reactions with empirical potentials: Atomistic battery discharge simulations

(2013) Wolf B. Dapp et al.   JOURNAL OF CHEMICAL PHYSICS

First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions

(2013) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field

(2012) O. Assowe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic mechanism and prediction of hydrogen embrittlement in iron

(2012) Jun Song et al.   NATURE MATERIALS

Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces

(2012) Ilia Valov et al.   NATURE MATERIALS

On the molecular origin of supercapacitance in nanoporous carbon electrodes

(2012) Céline Merlet et al.   NATURE MATERIALS

Effects of Moisture on the Switching Characteristics of Oxide-Based, Gapless-Type Atomic Switches

(2011) Tohru Tsuruoka et al.   ADVANCED FUNCTIONAL MATERIALS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

First-Principles Investigation of Low EnergyE′Center Precursors in Amorphous Silica

(2011) Nathan L. Anderson et al.   PHYSICAL REVIEW LETTERS

Cyber-Enabled Simulations in Nanoscale Science and Engineering

(2010) Alejandro Strachan et al.   COMPUTING IN SCIENCE & ENGINEERING

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases

(2010) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges

(2009) Rainer Waser et al.   ADVANCED MATERIALS

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

(2009) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Materials for electrochemical capacitors

(2008) Patrice Simon et al.   NATURE MATERIALS