324 citations · 1.6k across the 24 of their papers we have counts for
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First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface
V. Caciuc, N. Atodiresei, P. Lazic +2
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (CHNO) molecule o…
Chemical versus van der Waals Interaction: The Role of the Heteroatom
N. Atodiresei, V. Caciuc, P. Lazic +1
We performed first-principles calculations aimed to investigate the role of an heteroatom like N in the chemical and the long-range van der Waals (vdW) interactions for a flat adso…
JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
P. Lazic, N. Atodiresei, M. Alaei +3
Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy f…
The nonlocal correlation: A key to the solution of the CO adsorption puzzle
P. Lazic, M. Alaei, N. Atodiresei +3
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsor…