47 citations · 48 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2019
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…
cond-mat.mtrl-sci2017★ 1 cited
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.
cond-mat.mtrl-sci2017★ 47 cited
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…