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The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic…
The anchoring of benzene molecules on lithium adsorption sites at the surface of graphene and nanoribbons thereof are investigated. The effects of adsorbate densities, specific adsorption locations, and spin states on the structural…
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…
The study of strong electron correlations in transition metal oxides with modern microscopy and diffraction techniques unveiled a fascinating world of nanosize textures in the spin, charge, and crystal structure. Examples range from high…
The method for production of atomic chains by heating of graphene nanoribbons (GNRs) is proposed and studied by molecular dynamics simulations. The Brenner potential is revised to adequately describe formation of atomic chains, edges and…
Contributing to the need of new graphene nanoribbon (GNR) structures that can be synthesized with atomic precision, we have designed a reactant that renders chiral (3,1) - GNRs after a multi-step reaction including Ullmann coupling and…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
In this work, we describe essential tools of linear algebra necessary for calculating the effect of chemical exchange on spin dynamics and polarization transfer in various nuclear magnetic resonance (NMR) experiments. We show how to…
A novel theoretical method is developed to study the polycyclic aromatic hydrocarbon - diffuse interstellar band (PAH-DIB) hypothesis. In this method, a computer program is used to enumerate all PAH molecules with up to a specific number of…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
The magnetic properties of [Mn(pyrazinecarboxylate)2]n (Mn-pyrazine), empirical formula C10H6MnN4O4, are investigated through susceptibility, heat capacity and neutron scattering measurements. The structure of Mn-pyrazine consists of Mn-Mn…
We study the behavior of charge carriers in graphene in inhomogeneous perpendicular magnetic fields. We consider two types of one-dimensional magnetic profiles, uniform in one direction: a sequence of N magnetic barriers, and a sequence of…
One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
The optical conductivity of graphene, bilayer graphene, and graphite in quantizing magnetic fields is studied. Both dynamical conductivities, longitudinal and Hall's, are analytically evaluated. The conductivity peaks are explained in terms…