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…
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…
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…
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…
A New Approach toward Transition State Spectroscopy
Kirill Prozument, Rachel Glyn Shaver, Monika A. Ciuba +7
Chirped-Pulse millimetre-Wave (CPmmW) rotational spectroscopy provides a new class of information about photolysis transition state(s). Measured intensities in rotational spectra d…
A Self-assembled Fluoride-Water Cyclic Cluster of in a Molecular Box
Md. Alamgir Hossain, Musabbir A. Saeed, Avijit Pramanik +3
We present an unprecedented fluoride-water cyclic cluster of assembled in a cuboid-shaped molecular box formed by two large macrocycles. Structural characterizat…