299 citations · 2.8k across the 45 of their papers we have counts for
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The Diamine Cation Is Not a Chemical Example Where Density Functional Theory Fails
Zulfikhar A. Ali, Fredy W. Aquino, Bryan M. Wong
In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a string…
Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes
Sarah I. Allec, Niranjan V. Ilawe, Bryan M. Wong
Using large-scale DFT calculations (up to 1,476 atoms and 18,432 orbitals), we present the first detailed analysis on the unusual electronic properties of recently synthesized porp…
Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs. Dispersion
Lindsey N. Anderson, Fredy W. Aquino, Alexandra E. Raeber +2
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 be…
Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations
Sarah I. Allec, Bryan M. Wong
Contrary to recent reports, we show that the electronic properties of phosphorene nanotubes are surprisingly rich and much more complex than previously assumed. We find that all ph…
Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas
Niranjan V. Ilawe, M. Belén Oviedo, Bryan M. Wong
Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoante…
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…
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…
Accurate Electron Affinities and Orbital Energies of Anions from a Non-Empirically Tuned Range-Separated Density Functional Theory Approach
Lindsey N. Anderson, M. Belén Oviedo, Bryan M. Wong
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, , is…