Blas P. Uberuaga

Dynamical simulations of radiation damage and defect mobility in MgO

Collision cascades are investigated in MgO at energies ranging from $400\phantom{\rule{0.3em}{0ex}}\mathrm{eV}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}5\ph...

Elastic sheet method for identifying atoms in molecules

We have developed a new method for finding and representing dividing surfaces which can, for example, be used to identify “atoms” in molecules or condensed phases based on Bader...

Chapter 4 Accelerated Molecular Dynamics Methods: Introduction and Recent Developments

Diffusion of Ge below the Si(100) Surface: Theory and Experiment

We have studied diffusion of Ge into subsurface layers of Si(100). Auger electron diffraction measurements show Ge in the fourth layer after submonolayer growth at temperatures ...