First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition

Interface dynamics: Mechanisms of stabilization and destabilization and structure of flow fields

(2018) Snezhana I. Abarzhi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

(2017) Saber Naserifar et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

(2017) Tao Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

(2017) Tao Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water

(2016) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of a high Karlovitz n -C 7 H 16 premixed turbulent flame

(2015) Bruno Savard et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide

(2014) Andres Jaramillo-Botero et al.   Journal of Chemical Theory and Computation

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

(2014) Tao Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adaptive Accelerated Molecular Dynamics (Ad-AMD) Revealing the Molecular Plasticity of P450cam

(2011) Phineus R. L. Markwick et al.   Journal of Physical Chemistry Letters

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

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

Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials

(2011) Qi An et al.   PHYSICAL REVIEW B

Competing, Coverage-Dependent Decomposition Pathways for C2Hy Species on Nickel (111)

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Parametrization of a reactive force field for aluminum hydride

(2009) J. G. O. Ojwang et al.   JOURNAL OF CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structures, Energetics, and Reaction Barriers for CHx Bound to the Nickel (111) Surface

(2009) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field

(2008) J. G. O. Ojwang’ et al.   JOURNAL OF CHEMICAL PHYSICS

ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia

(2008) Adri C. T. van Duin et al.   JOURNAL OF PHYSICAL CHEMISTRY A