63 citations · 314 across the 10 of their papers we have counts for
10 papers
Orbital-resolved DFT+U for molecules and solids
Eric Macke, Iurii Timrov, Nicola Marzari +1
We present an orbital-resolved extension of the Hubbard correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of e…
Water reactions on reconstructed rutile TiO: a DFT / DFTB approach
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi +3
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.…
Dissociative adsorption of methane on surface oxide structures of Pd-Pt alloys
Arezoo Dianat, Nicola Seriani, Lucio Colombi Ciacchi +3
The dissociative adsorption of methane on variously oxidized Pd, Pt and Pd-Pt surfaces is investigated using density-functional theory, as a step towards understanding the combusti…
Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces
Daniel J. Cole, Mike C. Payne, Lucio Colombi Ciacchi
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics.…
Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces
Benedict Russell, Mike C. Payne, Lucio Colombi Ciacchi
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U…
Stress-driven oxidation chemistry of wet silicon surfaces
Lucio Colombi Ciacchi, Daniel J. Cole, Mike C. Payne +1
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found…