The Curvature Constrained Splines (CCS) methodology has been used for fitting repulsive
potentials to be used in SCC-DFTB calculations. The benefit of using CCS is that the actual …

Fluorochemicals are a persistent environmental contaminant that require specialized
techniques for degradation and capture. In particular, recent attention on per-and poly …

Organic materials with controllable molecular design and sustainable resources are
promising electrode materials. Crystalline quinones have been investigated in a variety of …

Density functional tight binding (DFTB) theory is an approximate method derived from
density functional theory (DFT). Accurate and transferable parametrization is one of the key …

Computational chemistry has seen an explosion of methods and techniques over the last 30
years. In particular, the area of understanding surface adsorption has seen radical changes …

Classical molecular dynamics (MD) simulations have led to many discoveries for a wide
variety of reactive chemical systems. Conventional classical potentials are computationally …

“A computer is an educational device, it's in fact a direct reflection of your own imagination,
your own intelligence, your own programming skills and once you're given the freedom, in …