46 citations · 101 across the 3 of their papers we have counts for
3 papers
Low-frequency phonons of few-layer graphene within a tight-binding model
Valentin N. Popov, Christian Van Alsenoy
Few-layer graphene is a layered carbon material with covalent bonding in the layers and weak van der Waals interactions between the layers. The interlayer energy is more than two o…
Accurate interaction energies at DFT level by means of an efficient dispersion correction
Alisa Krishtal, Kenno Vannomeslaeghe, András Olasz +3
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke a…
Local softness, softness dipole and polarizabilities of functional groups: application to the side chains of the twenty amino acids
Alisa Krishta, Patrick Senet, Christian Van Alsenoy
The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular…