Multiply accelerated ReaxFF molecular dynamics: coupling parallel replica dynamics with collective variable hyper dynamics

Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers

(2018) Aniruddh Vashisth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pyrolysis of binary fuel mixtures at supercritical conditions: A ReaxFF molecular dynamics study

(2018) Chowdhury Ashraf et al.   FUEL

eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations

(2016) Md Mahbubul Islam et al.   Journal of Chemical Theory and Computation

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

(2016) Kristof M. Bal et al.   Chemical Science

Accelerated dynamics: Mathematical foundations and algorithmic improvements

(2015) T. Lelièvre   European Physical Journal-Special Topics

Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds

(2015) Kristof M. Bal et al.   Journal of Chemical Theory and Computation

PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs

(2014) S.B. Kylasa et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Adaptive Accelerated ReaxFF Reactive Dynamics with Validation from Simulating Hydrogen Combustion

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

Determining in situ phases of a nanoparticle catalyst via grand canonical Monte Carlo simulations with the ReaxFF potential

(2013) Thomas P. Senftle et al.   CATALYSIS COMMUNICATIONS

Algorithms of GPU-enabled reactive force field (ReaxFF) molecular dynamics

(2013) Mo Zheng et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds

(2013) Kaushik L. Joshi et al.   Journal of Physical Chemistry Letters

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

(2010) Erik C. Neyts et al.   ACS Nano

Charge-optimized many-body potential for the hafnium/hafnium oxide system

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A