699 citations · 730 across the 2 of their papers we have counts for
4 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
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…
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…