861 citations · 1.9k across the 4 of their papers we have counts for
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Modeling of graphite oxide
Danil W. Boukhvalov, Mikhail I. Katsnelson
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding…
Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations
D. W. Boukhvalov, M. I. Katsnelson
Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor.…
Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
D. W. Boukhvalov, M. I. Katsnelson, A. I. Lichtenstein
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are pe…
Magnetism and local distortions near carbon impurity in -iron
D. W. Boukhvalov, Yu. N. Gornostyrev, M. I. Katsnelson +1
Local perturbations of crystal and magnetic structure of -iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is show…