Research relates to current and prospective interests in the design of improved materials for aerospace applications. Methods include electronic structure theory (e.g. DFT under 3-D PBC), chemical ...
The electronic structure, atomistic simulation, and experimental data work together for the parametrization of an efficient CG model. In recent years, data-driven machine learning techniques have ...
Molecular dynamics simulations yield thermodynamic and time-dependent behavior, elucidating the role of intrinsically ...