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The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
Ballistic semiconductor structures have allowed the realization of optics-like phenomena in electronics, including magnetic focusing and lensing. An extension that appears unique to graphene is to use both n and p carrier types to create…
Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…
Graphene is a material of excellent mechanical properties, which make it an ideal fiber for reinforcing metal. Since iron is the most used metal in the world, reinforcing iron with graphene can reduce the overall requirement of material in…
Creating nanopores in graphene is a powerful tool for engineering its properties. Nanopores in graphene tune their electrical, optical, magnetic, and mechanical properties. However, controlling nanopores formation at the nanoscale level…
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be controlled in a multi-parameter space, which usually requires a…
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…
Organic solar cells have the potential for widespread usage due to their promise of low cost, roll-to-roll manufacturability, and mechanical flexibility. However, deployment is impeded by their relatively low power conversion efficiencies.…
The relationship between microscopic observations and macroscopic behavior is a fundamental open question in biophysical systems. Here, we develop a unified approach that---in contrast with existing methods---predicts cell type from…
We report on the fabrication of hybrid molecular devices employing multilayer graphene (MLG) flakes which are patterned with a constriction using a helium ion microscope (HIM) or an oxygen plasma etch. The patterning step allows for the…
Since the introduction of artificial intelligence in medicinal chemistry, the necessity has emerged to analyse how molecular property variation is modulated by either single atoms or chemical groups. In this paper, we propose to train…
The large-scale properties of chemical reaction systems, such as the metabolism, can be studied with graph-based methods. To do this, one needs to reduce the information -- lists of chemical reactions -- available in databases. Even for the…
Advanced interface engineering provides a way to control the ground state of correlated oxide heterostructures, which enables the shaping of future electronic and magnetic nanodevices with enhanced performance. An especially promising and…
We present an overview of the electrical, mechanical, and thermal properties of polycrystalline graphene. Most global properties of this material, such as the charge mobility, thermal conductivity, or Young's modulus, are sensitive to its…
We present a systematic investigation using graph neural networks (GNNs) to model organic chemical reactions. To do so, we prepared a dataset collection of four ubiquitous reactions from the organic chemistry literature. We evaluate seven…
Dopants positioned near edges in nanostructured graphene behave differently from bulk dopants. Most notable, the amount of charge transferred to delocalized states (i.e. doping efficiency) depends on position as well as edge chirality. We…
Nanostructures exhibit unusual properties due to the dominance of quantum mechanical effects. In addition, the geometry of a nanostructure can have a strong influence on its physical properties. Using the tight-binding (TB) and…
The synthesis, physical, photocatalytic, and antibacterial properties of MgO and graphene nanoplatelets (GNPs) nanocomposites are reported. The crystallinity, phase, morphology, chemical bonding, and vibrational modes of prepared…
The sorption of radionuclides by graphene oxides synthesized by different methods was studied through a combination of batch experiments with characterization by microscopic and spectroscopic techniques such as X-ray photoelectron…
With the rapid development of Internet technology and the comprehensive popularity of Internet applications, online activities have gradually become an indispensable part of people's daily life. The original recommendation learning…