104 citations · 352 across the 4 of their papers we have counts for
4 papers
Non-equilibrium Steady State Conductivity in Cyclo[18]carbon and Its Boron Nitride Analogue
Alexandra E Raeber, David A Mazziotti
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual structure of these molecule…
The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs
Alexandra E. Raeber, Bryan M. Wong
We present a detailed analysis of several time-dependent DFT (TD-DFT) methods, including conventional hybrid functionals and two types of non-empirically tuned range-separated func…
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…
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…