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Optimal mechanical impact absorbers are reusable and exhibit high specific energy absorption. The forced intrusion of liquid water in hydrophobic nanoporous materials, such as zeolitic imidazolate frameworks (ZIFs), presents an attractive…
Existing neural solvers for Multi-Objective Combinatorial Optimization Problems (MOCOPs) commonly adopt decomposition-based strategies that scalarize an MOCOP into multiple subproblems associated with distinct weight vectors. However, they…
Organic and molecule-based magnets are not easily attainable, because to introduce stable paramagnetic centers to pure organic systems is challenging. Crystalline covalent organic frameworks (COFs) with high designability and chemical…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
We report an experimental study of the CoFe2O4/CoFe2 nanocomposite, a nanostructured material formed by hard (CoFe2O4) and soft (CoFe2) magnetic materials. The precursor material, cobalt ferrite (CoFe2O4), was prepared using the…
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy…
The peculiar electronic and optical properties of covalent organic frameworks (COFs) are largely determined by protonation, a ubiquitous phenomenon in the solution environment in which they are synthesized. The resulting effects are…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal…
Using first-principles density functional theory simulations, we have observed that the scandium decorated C$_{24}$ fullerene can adsorb up to six hydrogen molecules with an average adsorption energy of -0.35 eV per H$_2$ and average…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
We present MOFA, an open-source generative AI (GenAI) plus simulation workflow for high-throughput generation of metal-organic frameworks (MOFs) on large-scale high-performance computing (HPC) systems. MOFA addresses key challenges in…
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essential component of the hydrogen economy is the efficiency of…
Metal-organic frameworks (MOFs) stand as one of the most promising materials for the development of advanced technologies owing to their unique combination of properties. The conventional synthesis of MOFs involves a direct reaction of the…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…
Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…
Strong control over experimental conditions in microfluidic channels provides a unique opportunity to study and optimize membraneless microbial fuel cells (MFCs), particularly with respect to the role of flow. However, improved performance…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…