45 citations · 89 across the 5 of their papers we have counts for
5 papers
Arbitrarily accurate representation of atomistic dynamics via Markov Renewal Processes
Animesh Agarwal, Sandrasegaram Gnanakaran, Nicholas Hengartner +2
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of…
Computing Long Timescale Biomolecular Dynamics using Quasi-Stationary Distribution Kinetic Monte Carlo (QSD-KMC)
Animesh Agarwal, Nicolas W. Hengartner, S. Gnanakaran +1
It is a challenge to obtain an accurate model of the state-to-state dynamics of a complex biological system from molecular dynamics (MD) simulations. In recent years, Markov State…
Evidence for percolation diffusion of cations and material recovery in disordered pyrochlore from accelerated molecular dynamics simulations
Romain Perriot, Blas P. Uberuaga, Richard J. Zamora +2
We used classical and accelerated molecular dynamics simulations to characterize vacancy-mediated diffusion of cations in GdTiO pyrochlore as a function of the disorder…
Analysis of Transition State Theory Rates upon Spatial Coarse-Graining
Andrew Binder, Mitchell Luskin, Danny Perez +1
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics…
Reflection and implantation of low energy helium with tungsten surfaces
Valery Borovikov, Arthur F. Voter, Xian-Zhu Tang
Reflection and implantation of low energy helium (He) ions by tungsten (W) substrate are studied using molecular dynamics (MD) simulations. Motivated by the ITER divertor design, o…