Graphene nanoribbons (GNRs) have recently emerged as promising candidates for channel
materials in future nanoelectronic devices due to their exceptional electronic, thermal, and …

In this review, we examine the potential and the challenges of designing an ultrathin reverse
osmosis (RO) membrane from graphene, focusing on the role of computational methods in …

Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to
magnetic quantum phenomena, that have sparked renewed interest in carbon-based …

The manipulation of edge configurations and structures in atomically-thin transition metal
dichalcogenides (TMDs) for versatile functionalization has attracted intensive interest in …

While enormous progress has been achieved in synthesizing atomically precise graphene
nanoribbons (GNRs), the preparation of GNRs with a fully predetermined length and …

The low-energy electronic structure of nanographenes can be tuned through zero-energy π-
electron states, typically referred to as zero-modes. Customizable electronic and magnetic …

Although it is generally accepted that structural parameters like width, shape, and edge
structure crucially affect the electronic characteristics of graphene nanoribbons (GNRs), the …

We investigate the structural, electronic, and vibrational properties of graphene nanoflakes
(GNFs) with a small number of atoms (< 250) and distinct shapes (triangular, rectangular …

The incorporation of nonhexagonal rings into graphene nanoribbons (GNRs) is an effective
strategy for engineering localized electronic states, bandgaps, and magnetic properties …

We calculate the spin-dependent zero-bias conductance G σ σ′ in armchair graphene
nanoribbons with hydrogen adsorbates employing a DFT-based ab initio transport formalism …