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Chiral photonics opens new pathways to manipulate light-matter interactions and tailor the optical response of meta-surfaces and -materials by nanostructuring nontrivial patterns. Chirality of matter, such as that of molecules, and light,…
Nanophotonic concepts can improve many measurement techniques by enhancing and tailoring the light-matter interaction. However, the optical response of devices that implement such techniques can be intricate, depending on the sample under…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…
Optical device is a key component in our lives and organic liquid crystals are nowadays widely used to reduce human imprint. However, this technology still suffers from relatively high costs, toxicity and other environmental impacts, and…
Chiral materials have attracted significant research interests as they exhibit intriguing physical properties, such as chiral optical response, spin-momentum locking and chiral induced spin selectivity. Recently, layered transition metal…
Through rational chemical design, and thanks to the hybrid nature of metal-organic frameworks (MOFs), it is possible to prepare molecule-based 2D magnetic materials stable at ambient conditions. Here, we illustrate the versatility of this…
The computational discovery and design of new crystalline materials, particularly metal-organic frameworks (MOFs), heavily relies on high-quality, computation-ready structural data. However, recent studies have revealed significant error…
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…
The radiation of optically active (chiral) molecule placed near chiral nanoparticle is investigated. The optimal conditions for engineering of radiation of optically active (chiral) molecules with the help of chiral nanoparticles are…
Fiber-integrated micro-optical elements promise a scalable approach to photon collection and beam shaping for quantum information processing. Here, we demonstrate single-step fabrication of micro-spherical, micro-spiral, and micro-axicon…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Outstanding functional tunability underpinning metal-organic framework (MOF) confers a versatile platform to contrive next-generation chemical sensors, optoelectronics, energy harvesters and converters. We report a rare exemplar of a porous…
We extend an efficient homogenization procedure based on a Haydock representation of the microscopic wave operator for the calculation of the macroscopic dielectric response of a periodic composite to the case of an arbitrary number of…
In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone…
Chirality manifests across multiple scales, yielding unique phenomena that break mirror symmetry. In chiral materials, unexpectedly large spin-filtering or photogalvanic effects have been observed even in materials composed of light…
Neuromorphic computing aspires to overcome the intrinsic inefficiencies of von Neumann architectures by co-locating memory and computation in physical devices that emulate biological neurons and synapses. Memristive materials stand at the…
The removal of leaked radioactive iodine isotopes in humid environments holds significant importance in nuclear waste management and nuclear accident mitigation. In this study, high-throughput computational screening and machine learning…
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes…