Mikuláš Kocman

TL;DR: Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well.

TL;DR: In this article, the role of stabilizer is conveyed by highly hydrophilic carbon nanotubes, functionalized by dihydroxy phenyl groups, affording a stable dispersion at concentrations as high as 15 mg mL -1.

TL;DR: The results indicate that quadrupolar interactions may need to be considered in molecular modeling when graphene is corrugated or bent, and may be important for graphene sheet association as it affects barrier heights, and consequently kinetics of association.

TL;DR: The aim of this article is to offer high level QM reference data based on coupled-cluster singles and doubles calculations with perturbative triple excitations, CCSD(T), and a complete basis set limit estimate that can be used to assess the accuracy of various DFT-based predictions.

TL;DR: In this article, a combined experimental and theoretical study aimed at understanding the behavior of polar probe ethanol on graphene and graphite hydrophobic surfaces was presented, where the authors measured isosteric adsorption enthalpies and entropies by inverse gas chromatography for coverages ranging from 0.1 to 20%.