2 papers
physics.chem-ph2018
Sulfate Radical Oxidation of Aromatic Contaminants: A Detailed Assessment of Density Functional Theory and High-Level Quantum Chemical Methods
Sangavi Pari, Inger A. Wang, Haizhou Liu +1
Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO) as…
cond-mat.mes-hall2018
Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations
Sangavi Pari, Abigail Cuéllar, Bryan M. Wong
Using large-scale DFT calculations, we have investigated the structural and electronic properties of both armchair and zigzag graphdiyne nanotubes as a function of size. To provide…