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We calculate the electronic compressibility arising from electron-electron interactions for a graphene bilayer within the Hartree-Fock approximation. We show that, due to the chiral nature of the particles in this system, the…
We investigated the stability and mechanical and electronic properties of fifteen metastable mixed $sp^2$-$sp^3$ carbon allotropes in the family of interpenetrating graphene networks (IGNs) using density functional theory (DFT) within the…
Liquid Argon Time Projection Chamber (LArTPC) detector technology offers a wealth of high-resolution information on particle interactions, and leveraging that information to its full potential requires sophisticated automated reconstruction…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
We report accurate quantum calculations of the sieving of Helium atoms by two-dimensional (2D) graphtriyne layers with a new interaction potential. Thermal rate constants and permeances in an ample temperature range are computed and…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the IPA method derives local effective interactions from the…
Graphene has been recognized as an attractive two-dimensional material for fundamental research and wide applications in electronic and photonic devices owing to its unique properties. The technologies to modulate the properties of graphene…
We study electromagnetic scattering and subsequent plasmonic excitations in periodic grids of graphene ribbons. To address this problem, we develop an analytical method to describe the plasmon-assisted absorption of electromagnetic…
Graph neural networks (GNNs) encounter significant computational challenges when handling large-scale graphs, which severely restricts their efficacy across diverse applications. To address this limitation, graph condensation has emerged as…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
A one-dimensional dielectric grating, based on a simple geometry, is proposed and investigated to enhance light absorption in a monolayer graphene exploiting guided mode resonances. Numerical findings reveal that the optimized configuration…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
In this paper, optical properties of Chiral Graphene Nanoribbons both in longitude and transverse polarization have been studied using density functional theory calculation. It has been shown that the selection rule which have been reported…
We model the low energy dynamics of graphene in the continuum in terms of a version of Reduced Quantum Electrodynamics restricting fermions to a (2+1)-dimensional brane, whilst photons remain within the (3+1)-dimensional bulk. For charge…
Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…
Representation learning on graphs has emerged as a powerful mechanism to automate feature vector generation for downstream machine learning tasks. The advances in representation on graphs have centered on both homogeneous and heterogeneous…