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Pure rotational spectra of three polycyclic aromatic hydrocarbons - acenaphthene, acenaphthylene and fluorene - have been obtained by Fourier transform microwave spectroscopy of a molecular beam and subsequently by millimeter wave…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
The modern theory of orbital magnetization addresses crystalline materials at the noninteracting level: therein the observable is the k-space integral of a geometrical integrand. Alternatively, magnetization admits a local representation in…
We present a minimal but crucial microscopic theory for epitaxial graphene and graphene nanoribbons on the 4H-SiC(0001) surface -- protopypical materials to explore physical properties of graphene in large scale. Coarse-grained model…
The electronic properties of graphene nanoribbons (GNRs) can be precisely tuned by chemical doping. Here we demonstrate that amino (NH$_2$) functional groups attached at the edges of chiral GNRs (chGNRs) can efficiently gate the chGNRs and…
Graphene nanoflakes (GNFs) exhibit rich magnetic behaviors arising from two primary mechanisms: geometry frustration in non-Kekul\'e structures and electron delocalization-driven aromatic stabilization in Kekul\'e-type systems. Herein, we…
Graphene nanoribbons (GNRs) are atomically precise stripes of graphene with tunable electronic properties, making them promising for room-temperature switching applications like field-effect transistors (FETs). However, challenges persist…
This paper presents for the first time the exact structures at the atomic level of two important nanomaterials, boron nitride and coronene. Both these compounds are hexagonal layer structures similar to graphene in two dimensions and to…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…
Purpose: To separate the effects of magnetic susceptibility and chemical shift/exchange in a phantom with isotropic magnetic susceptibility. To generate a chemical shift/exchange-corrected quantitative susceptibility mapping (QSM) result.…
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The transformation is considered as stepwise hydrogenation of the…
Doping of semiconductor is necessary for various device applications. Exploiting chemistry at its reactive edges was shown to be an effective way to dope an atomically thin graphene nanoribbon (GNR) for realizing new devices in recent…
We have used molecular dynamics to calculate the thermal conductivity of symmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers in size (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, the calculated…
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…
Magnetoresistance (MR) of ion irradiated monolayer graphene samples with variable-range hopping (VRH) mechanism of conductivity was measured at temperatures down to $T = 1.8$ K in magnetic fields up to $B = 8$ T. It was observed that in…
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage…
We use Chiral Perturbation Theory to compute the nucleon mass-shift due to finite volume and temperature effects. Our results are valid up to next-to-leading order in the "\eps-regime" (mL ~ m\beta << 1) as well as in the "p-regime" (mL ~…
Magnetic order emerging in otherwise non-magnetic materials as carbon is a paradigmatic example of a novel type of s-p electron magnetism predicted to be of exceptional high-temperature stability. It has been demonstrated that atomic scale…