27 citations · 34 across the 2 of their papers we have counts for
2 papers
cond-mat.stat-mech2018★ 7 cited
Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
Natalie P. Schieber, Michael R. Shirts
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phas…
cond-mat.stat-mech2017★ 27 cited
Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams
Natalie P. Schieber, Eric C. Dybeck, Michael R. Shirts
Many physical properties of small organic molecules are dependent on the current crystal packing, or polymorph, of the material, including bioavailability of pharmaceuticals, optic…