117 citations · 1.1k across the 40 of their papers we have counts for
5 papers · 1 filter
Dopant-Dopant Interactions in Beryllium doped Indium Gallium Arsenide: an Ab Initio Study
Vadym Kulish, Wenyuan Liu, Francis Benistant +1
We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and…
The Efficacy of Fiction or More on the Charge State of Ti in TiO2 and Formal Oxidation States
Daniel Koch, Sergei Manzhos
We argue that Ti4+ is not a realistic description of Ti in TiO2.
Ab initio study of Li, Mg and Al insertion into rutile VO2: Fast diffusion and enhanced voltages
Vadym V. Kulish, Daniel Koch, Sergei Manzhos
Vanadium oxides are among the most promising materials that can be used as electrodes in rechargeable metal-ion batteries. In this work, we systematically investigate thermodynamic…
The Role of Weak Interactions in Characterizing Peptide Folding Preferences using a QTAIM Interpretation of the Ramachandran Plot (ϕ-ψ)
Roya Momen, Alireza Azizi, Lingling Wang +6
The Ramachandran plot is a potent way to understand structures of biomolecules, however, the original formulation of the Ramachandran plot only considers backbone conformations. We…
On the oxidation state of titanium in titanium dioxide
Daniel Koch, Sergei Manzhos
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a com…