8 citations · 35 across the 6 of their papers we have counts for
6 papers
Origin of circular and triangular pores in electron-irradiated hexagonal boron nitride
Umair Javed, Manuel Langle, Vladimir Zobac +9
For nearly two decades, it has been known that electron irradiation of hexagonal boron nitride (hBN) in a transmission electron microscope leads to the formation of triangular pore…
Diffraction of atomic matter waves through a 2D crystal
Carina Kanitz, Jakob Bühler, Vladimír Zobač +4
Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in re…
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen +2
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally high…
Directionality in van der Waals Interactions: the Case of 4-Acetylbiphenyl Adsorbed on Au(111)
V. Zobac, R. Robles, N. Lorente
We report on a theoretical study of adsorption of 4-Acetylbiphenyl molecule and its diffusion properties in the main directions of the Au(111) surface. Structural changes of the mo…
Supramolecular Chemistry Based on 4-Acetylbiphenyl on Au(111)
Roberto Robles, Vladimír Zobač, Kwan Ho Au Yeung +3
On a gold surface, supramolecules composed of 4-acetylbiphenyl molecules show structural directionality, reproducibility and robustness to external perturbations. We investigate th…
Photo-induced reactions from efficient molecular dynamics with electronic transitions using the FIREBALL local-orbital density functional theory formalism
Vladmír Zobač, James P. Lewis, Enrique Abad +4
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a…