112 citations · 218 across the 5 of their papers we have counts for
5 papers
Revisiting Backbonding: The Influence of Orbitals on Metal-CO Bonds and Ligand Red Shifts
Daniel Koch, Yingqian Chen, Pavlo Golub +1
The concept of backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a n…
Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide
Daniel Koch, Pavlo Golub, Sergei Manzhos
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader…
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…
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…