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Large area graphene sheets grown by chemical vapor deposition can potentially be employed as a transparent electrode in photovoltaics if their sheet resistance can be significantly lowered, without any loss in transparency. Here, we report…
At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) architectures. Various PIML models, upon training with density…
Technologically useful and robust graphene-based interfaces for devices require the introduction of highly selective, stable, and covalently bonded functionalities on the graphene surface, whilst essentially retaining the electronic…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
The sensitivity of graphene to the surrounding environment is given by its {\pi} electrons, which are directly exposed to molecules in the ambient. The high sensitivity of graphene to the local environment has shown to be both advantageous…
Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
Nano oils comprising Graphene nanoflakes and CNTs have been experimentally observed for the first time to exhibit augmented dielectric breakdown strengths compared to the base transformer oils. Variant nano oils comprising different Gr and…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
Graphene nanochannels are relevant for their possible applications, as in water purification, and for the challenge of understanding how they change the properties of confined liquids. Here, we use all-atom molecular dynamics simulations to…
Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles…
Graphene, the atomically-thin honeycomb carbon lattice, is a highly conducting 2D material whose exposed electronic structure offers an ideal platform for sensing. Its biocompatible, flexible, and chemically inert nature associated to the…
We have investigated the adsorption of Li on graphene oxide using density functional theory. We show a novel and simple approach to achieve a positive lithiation potential on epoxy and hydroxyl functionalized graphene, compared to the…
Motivated by the ever-improving performance of deep learning techniques, we design a mixed input convolutional neural network approach to predict transport properties in deformed nanoscale materials using a height map of deformations (from…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
Graphene can support surface plasmons with higher confinement, lower propagation loss, and substantially more tunable response compared to usual metal-based plasmonic structures. Interestingly, plasmons in graphene can strongly couple with…