Ground-state destabilization is a promising strategy to modulate rotational barriers in amphidynamic crystals. Density functional theory studies of polar phenylenes installed as rotators in pillared p
A systematic study of gold nanocrystals is carried out using molecular dynamics simulations with reactive force fields. The nanocrystal size is varied between 2 and 10 nm with methane and butane thiol
(1) beta_run.zip and gamma_run.zip: Machine-learning molecular dynamics (ML-MD) simulations of Frenkel pair generation in beta and gamma cells; Raw atomic data in LAMMPS dump file format. (2) beta_gam
A model for large-scale molecular dynamics simulation of magnesium batteries, including three solvent components and one magnesium salt. The solvents are DME, DGM, and THF/DMA, and the magnesium salt
This dataset supports the results included in the poster presentation ‘Molecular Dynamics of Paramagnetic and Water in Hydrates’, Arifah Abdu Rahaman, DA Faux, PJ McDonald, at the 39th Cement and Conc
