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Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…
This research investigates the use of artificial intelligence and machine learning techniques to predict the toxicity of nanoparticles, a pressing concern due to their pervasive use in various industries and the inherent challenges in…
We have developed the first gas-grain chemical model for oxygen fractionation (also including sulphur fractionation) in dense molecular clouds, demonstrating that gas-phase chemistry generates variable oxygen fractionation levels, with a…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Halide perovskites perform remarkably in optoelectronic devices including tandem photovoltaics. However, this exceptional performance is striking given that perovskites exhibit deep charge carrier traps and spatial compositional and…
Ultrastructural fluctuations at nanoscale are fundamental to assess properties and functionalities of advanced out-of-equilibrium materials. We have taken myelin as a model of supramolecular assembly in out-of-equilibrium living matter.…
Low-dimensional nanostructures such as nanotubes, nanoscrolls, and nanofilms have found applications in a wide variety of fields such as photocatalysis, sensing, and drug delivery. Recently, Chu et al. demonstrated that nanoscrolls of Mo…
Within a nanoscale volume, an acoustic wave interacts with radiation defects in ionic solids. The radiation-induced optical absorption in ionic crystals is remarkably removed by a room-temperature ultrasonic treatment of the crystals. It is…
Amorphous solids show surprisingly universal behaviour at low temperatures. The prevailing wisdom is that this can be explained by the existence of two-state defects within the material. The so-called standard tunneling model has become the…
Although quartz ($\rm \alpha$-form) is a mineral used in numerous applications wherein radiation exposure is an issue, the nature of the atomistic defects formed during radiation-induced damage have not been fully clarified. Especially, the…
The properties of nucleon-nucleon scattering inside dense nuclear matter are investigated. We use the relativistic Brueckner-Hartree-Fock model to determine on-shell and half off-shell in-medium transition amplitudes and cross sections. At…
Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Optical nonlinearity depends on symmetry and symmetries vanish in the presence of defects. Vaccancy defects in centrosymmetric crystals and thin films are a well-known source of even-order optical nonlinearity, e.g. causing second harmonic…