Aleksey E. Kuznetsov

TL;DR: In this paper, the inter-ring haptotropic rearrangements (IRHRs) for MCp+ bound to the large polyaromatic hydrogenated hydrocarbon (PAH) C96H24 used as a model for pristine graphene have been studied using a density functional theory (DFT) generalized gradient approximation (PBE functional) to reveal their structural features and dynamic behavior.

TL;DR: In this paper, a novel corrosion inhibitor coating for Mg alloys was developed by functionalization of a graphene oxide (GO) matrix with Tb(III) to improve the electrochemical behaviour and coating stability of a GO and Tb composite on the metal alloys in a corrosive medium.

TL;DR: In this paper , the authors used large-scale all-atom molecular dynamics simulations to show that correlations between ligand length, metal core size, and ligand excess free volume control the ability of nanoparticles to bend double-stranded RNAs far below its persistence length.

TL;DR: In this article , an assessment of the structures and electronic properties, charge distribution and thermodynamic feasibility of six organometallic compounds with general formula [Ru(η 6 -arene-R)(en)Cl] + , where R is one of the electron-donor/acceptor groups: N(CH 3 ) 2, SCH 3 , CH 3 , SCH 3, CH 3, H, OCF 3 , and CF 3 , were performed, employing different DFT functionals.