2 papers
cond-mat.mtrl-sci2019
Quantum-chemical studies of rutile nanoparticles toxicity I. Defect-free rod-like model clusters
Martin Breza
Using semiempirical PM6 method, the structures of a rod-like [Ti40O124H81]-7 model cluster and of the [Ti40O124H81Cu]-5 ones with Cu2+ coordinated at various sites were optimized.…
cond-mat.mtrl-sci2019
On shape dependence of the toxicity of rutile nanoparticles
Martin Breza
Using B3LYP method, the nearly spheric structure of [Ti7O28H26]2- , the rod-like structures of [Ti2O10H10]2- and [Ti7O30H10]2- chains and the structures of their neutral complexes…