48 citations · 202 across the 12 of their papers we have counts for
12 papers
Thermal decomposition of hydrated graphite oxide: A computational study
Andrii Kyrylchuk, Pranav Surabhi, David Tománek
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory.…
Flow of Polar and Nonpolar Liquids through Nanotubes: A Computational Study
Andrii Kyrylchuk, David Tománek
We perform ab initio density functional calculations to study the flow of water, methanol and dimethyl ether through nanotubes of carbon and boron nitride with different diameters…
Low-symmetry two-dimensional BNP and CSiS structures with high and anisotropic carrier mobilities
Shixin Song, Jie Guan, David Tománek
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP and CSiS. Using density functional theory,…
Liquid Flow through Defective Layered Membranes: A Phenomenological Description
Alexander Quandt, Andrii Kyrylchuk, Gotthard Seifert +1
We present a realistic phenomenological description of liquid transport through defective, layered membranes. We derive general expressions based on conventional models of laminar…
Superior Hardness and Stiffness of Diamond Nanoparticles
Alexander Quandt, Igor Popov, David Tománek
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Res…
Strain-Controlled Magnetic Ordering in 2D Carbon Metamaterials
Dan Liu, Eunja Kim, Philippe F. Weck +1
We use ab initio spin-polarized density functional theory to study the magnetic order in a Kagomé-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl r…
Designing an All-Carbon Membrane for Water Desalination
David Tománek, Andrii Kyrylchuk
We design an all-carbon membrane for the filtration and desalination of water. A unique layered assembly of carbon nanostructures including graphite oxide (GO), buckypaper consisti…
Is Twisted Bilayer Graphene Stable under Shear?
Xianqing Lin, Dan Liu, David Tománek
In twisted bilayer graphene (TBLG), extremely small deviations from the magic twist angle change its electronic structure near the Fermi level drastically,…
Minimum model for the electronic structure of twisted bilayer graphene and related structures
Xianqing Lin, David Tománek
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic st…
Simulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers
Pablo Rivero, Cedric M. Horvath, Zhen Zhu +3
Elemental phosphorous is believed to have several stable allotropes that are energetically nearly degenerate, but chemically reactive. To prevent chemical degradation under ambient…
Local curvature and stability of two-dimensional systems
Jie Guan, Zhongqi Jin, Zhen Zhu +3
We propose a fast method to determine the local curvature in two-dimensional (2D) systems with arbitrary shape. The curvature information, combined with elastic constants obtained…
Computational study of the thermal conductivity in defective carbon nanostructures
Zacharias G. Fthenakis, David Tománek
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene a…