2 citations · 2 across the 6 of their papers we have counts for
6 papers
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…
The Robin Hood method - a novel numerical method for electrostatic problems based on a non-local charge transfer
Predrag Lazic, Hrvoje Stefancic, Hrvoje Abraham
We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, althou…
The Structure of Ultrathin Ag Films on Pd(111)
Predrag Lazic, Damir Sokcevic, Radovan Brako
We have performed ab initio density functional calculations of thin Ag films on the Pd(111) surface. We have calculated the structural properties and the electronic bands of the Ag…