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The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
Metal organic frameworks are nano porous adsorbents of relevance to gas separation and catalysis, and O2 separation from air is essential to diverse industrial applications. A metal organic framework Fe2(DOBDC), also known as a MOF74, can…
Luminescent metal-organic frameworks (LMOFs) are promising materials for organic light-emitting diode (OLED) alternatives to silicate-based LEDs due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates…
Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…
Aeronautics research has continually sought to achieve the adaptability and morphing performance of avian wings, but in practice, wings of all scales continue to use the same hinged control-surface embodiment. Recent research into compliant…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Even micromachines with tailored functionalities enable targeted therapeutic applications in biological environments, their controlled motion in biological media and drug delivery functions usually require sophisticated designs and complex…
We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…
The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a…
ChatMOF is an autonomous Artificial Intelligence (AI) system that is built to predict and generate metal-organic frameworks (MOFs). By leveraging a large-scale language model (GPT-4 and GPT-3.5-turbo), ChatMOF extracts key details from…
Recently, there have been significant advancements in the study of Metal-Organic Frameworks (MOFs), particularly in the discovery of glassy states in zeolitic imidazolate frameworks (ZIFs), a subset of MOFs. However, the correlation between…
Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their…
Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…
Inorganic/inorganic composites are found in multiple applications crucial for the energy transition, from nuclear reactor to energy storage devices. Their microstructures dictate a number of properties, such as mass transport or fracture…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of…
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional…