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This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…

Hybrid multiple-input multiple-output (MIMO) is an attractive technology for realizing extreme massive MIMO systems envisioned for future wireless communications in a scalable and power-efficient manner. However, the fact that hybrid MIMO…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

We present in detail the recently derived ab-initio molecular dynamics (AIMD) formalism [Phys. Rev. Lett. 101 096403 (2008)], which due to its numerical properties, is ideal for simulating the dynamics of systems containing thousands of…

Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…

Structural mechanisms in disordered materials like amorphous semi-conductors and glasses can be explored with the activation-relaxation technique (ART). The application of a sequence of such mechanisms allows for the generation of…

Reliable odometry is essential for mobile robots as they increasingly enter more challenging environments, which often contain little information to constrain point cloud registration, resulting in degraded LiDAR-Inertial Odometry (LIO)…

We present ROBO, a model and its companion code for the study of the interstellar medium (ISM). The aim is to provide an accurate description of the physical evolution of the ISM and to set the ground for an ancillary tool to be inserted in…

The unique quantum properties of the nitrogen-vacancy (NV) center in diamond have motivated efforts to find defects with similar properties in silicon carbide (SiC), which can extend the functionality of such systems not available to the…

Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…

We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…

It is shown that the electronic conduction in silicon-on-insulator (SOI) layers exhibits a metallic regime which is very similar to that in high-mobility Si-metal oxide semiconductor structures (MOS). The peak in the electron mobility…

We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…

Following earlier theoretical prediction, intercalated V2Se2O-family altermagnets such as RbV2Te2O and KV2Se2O have now been experimentally confirmed as d-wave altermagnets, representing the only known van der Waals layered altermagnetic…

We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…

The use of the Silicon-on-Insulator (SOI) platform has been prominent for realizing CMOS-compatible, high-performance photonic integrated circuits (PICs). But in recent years, the silicon-nitride-on-silicon-dioxide (SiN-on-SiO$_2$) platform…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD)…

The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…

The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic…