Related papers: Machine learning of microscopic ingredients for gr…
In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different…
Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…
The type and distribution of oxygen functional groups in graphene oxide (GO) and reduced graphene oxide (RGO) remain still a subject of great debate. Local analytic techniques are required to access the chemistry of these materials at a…
In this paper, we investigate how feature interactions can be identified to be used as constraints in the gradient boosting tree models using XGBoost's implementation. Our results show that accurate identification of these constraints can…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
Flexible metal oxide/graphene oxide hybrid multi-gate neuron transistors were fabricated on flexible graphene substrates. Dendritic integrations in both spatial and temporal modes were successfully emulated, and spatiotemporal correlated…
Molten metallic nanoparticles have recently been used to construct graphene nanostructures with crystallographic edges. The mechanism by which this happens, however, remains unclear. Here, we present a simple model that explains how a…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
The macroscopic properties of materials that we observe and exploit in engineering application result from complex interactions between physics at multiple length and time scales: electronic, atomistic, defects, domains etc. Multiscale…
The interaction of highly-charged ions with monolayers of graphene and MoS2 is theoretically investigated based on nonequilibrium Green Functions (NEGF). In a recent paper [Niggas et al., Phys. Rev. Lett. 129, 086802 (2022)] dramatic…
The optical response and the ground state of graphene and graphene-like systems are determined self-consistently. Deriving equations of motion for the basic variables, graphene Bloch equations are introduced and combined with a variational…
Graphene oxide (GO) is one of chemically modified graphenes and has been extensively investigated worldwide. A monolayer sheet of GO can be chemically produced in solution and it has been expected to be adaptable to a wide variety of…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
With the advent of powerful computer simulation techniques, it is time to move from the widely used knowledge-guided empirical methods to approaches driven by data science, mainly machine learning algorithms. We investigated the predictive…
Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…
Graphene nanostructures can be engineered with atomic precision to display customized electronic states with application in spintronics or quantum technologies. In order to take advantage of their full potential, their charge and spin state…
The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene, is challenging due to the lack of an adequate interface potential. Instead of the widely used Lennard-Jones potential for weak and…
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…