A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Metal organic framework (MOF) materials have attracted a lot of attention due to their
numerous applications in fields such as hydrogen storage, carbon capture and gas …

We develop a method in which the electronic densities of small fragments determined by
Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the …

We assess the performance of a group of exchange-correlation functionals for predicting the
secondary structure of peptide chains, up to a new many-body dispersion corrected hybrid …

Progressive freezing is a separation and purification technology that is widely used to treat
various kinds of wastewater because of providing energy savings and environmental …

We applied a test set of ligand dissociation enthalpies derived entirely from a unified
experimental approach to evaluate the efficacy of various methods for modeling …

Phenalenyl, an open-shell neutral radical that can form both π-stacked dimers and
conducting molecular crystals, has gained attention for its interesting and potentially useful …

We introduce a tempering approach with stochastic density functional theory (sDFT), labeled
t-sDFT, which reduces the statistical errors in the estimates of observable expectation …

The field of van der Waals (vdW) interactions has grown enormously since its infancy [1].
This is particularly true when considering how such forces can be included within electronic …

This dissertation discuss two recent efforts, via a unique combination of structural
bioinformatics and density functional theory, to unravel some of the details concerning how …