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Cyano-substituted polycyclic aromatic hydrocarbons (CN-PAHs) may contribute to the emission detected in the 7 - 9 $\mu$m (1430 - 1100 cm$^{-1}$) and 11 - 15 $\mu$m (900 - 670 cm$^{-1}$) regions of astronomical IR spectra. Anharmonic quantum…
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…
Carbonate minerals are important in Earth's system sciences and have been found on Mars and in meteorites and asteroids, highlighting the importance of impacts in planetary processes. While extensively studied under static compression, the…
This study investigates the synthesis and luminescence behavior of $\mathrm{Ce_{x}La_{0.95-x}Tb_{0.05}F_{3}}$ nanoparticles with varying $\mathrm{Ce^{3+}}$ content. The materials were prepared via a wet chemical route and thermally annealed…
Magnesium and its alloys are being considered for biodegradable biomaterials. However, high and uncontrollable corrosion rates have limited the use of magnesium and its alloys in biological environments. In this research, high purified…
Purpose: Magnetic polarizability tensors (MPTs) provide an economical characterisation of conducting magnetic metallic objects and their spectral signature can aid in the solution of metal detection inverse problems, such as scrap metal…
We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…
Cesium adsorption structures on Ag(111) were characterized in a low-temperature scanning tunneling microscopy experiment. At low coverages, atomic resolution of individual Cs atoms is occasionally suppressed in regions of an otherwise…
Understanding structure at the atomic scale is fundamental for the development of materials with improved properties. Compared to other probes providing atomic resolution, electrons offer the strongest interaction in combination with…
Extending plasmonics into the ultraviolet range imposes the use of aluminum to achieve the best optical performance. However, water corrosion is a major limiting issue for UV aluminum plasmonics, as this phenomenon occurs significantly…
Using the code AUTOSTRUCTURE, extensive calculations of inner-shell atomic data have been made for the chemical elements He, C, N, O, Ne, Na, Mg, Al, Si, S, Ar, Ca, Cr, Mn, Fe and Ni. The results are used to obtain up-dated opacities from…
Positron Emission Tomography (PET) is a Nuclear Medicine technique that creates images that allow the study of metabolic activity and organ function using radiopharmaceuticals. Continuous improvement of scintillation detectors for radiation…
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…
The chemical enrichment/ordering of solute atoms in Mg matrix are crucial to understand the formation mechanism of long-period stacking ordered (LPSO) structures. In this study, three-dimensional distribution of solute elements in an…
Point defects in complex oxide thin films play a critical role in determining material properties but remain challenging to control with precision. This study introduces metal-organic pulsed laser deposition (MOPLD) as a novel synthesis…
The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…
Radiation and hydrolytic resistance of Eu0.054Gd0.014Y0.05La0.111Ce0.2515Pr0.094Nd0.3665Sm0.059PO4 with monazite structure has been studied. The powders were obtained by deposition from solutions. Ceramic specimens with relative density…
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has…
Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…
Nanocomposite matrices of silver/poly(3-hexylthiophene) (P3HT) were prepared in ultrahigh vacuum through vapor-phase co-deposition. Change in microstructure, chemical nature and electronic properties with increasing filler (Ag) content were…