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Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Covalent organic frameworks (COFs) have recently emerged as a new generation of porous polymers combining molecular functionality with the robustness and structural definition of crystalline solids. Drawing on the recent development of…
Porous polymeric covalent organic frameworks (COFs) have been under intense synthetic investigation with over 100 unique structural motifs known. In order to realize the true potential of these materials, converting the powders into thin…
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>2</sub>/L for automotive applications. We present a…
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…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Two dimensional (2D) materials exhibit superior properties in electronic and optoelectronic fields. The wide demand for high performance optoelectronic devices promotes the exploration of diversified 2D materials. Recently, 2D covalent…
Hydrogen is deemed as an attractive energy carrier alternative to fossil fuels, and it is required to store for many applications. Physisorption is one of the promising ways to store H$_2$ for its practical applications. Covalent Organic…
Covalent organic frameworks (COFs) have attracted significant attention due to their chemical versatility combined with a significant number of potential applications. Of particular interest are two-dimensional COFs, where the organic…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular design approach for precisely modulating the optoelectronic properties of…
Sila-cyclic rings are a class of organosilicon cyclic compounds and have abundant application in organic chemistry and materials science. However, it is still challenging to synthesize compounds with sila-cyclic rings in solution chemistry…
Two-dimensional covalent organic frameworks (2D-COFs) are an emerging family of catalytical materials with well-defined molecular structures. The stacking of 2D nanosheets and large intrinsic bandgaps significantly impair their performance.…
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon oxides with graphene brings renewed momentum to the…
The kagome lattice, whose electronic valence band (VB) structure includes two Dirac bands and one flat band, offers a rich space to realise tuneable topological and strongly correlated electronic phases in two-dimensional (2D) and layered…
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and functionalities. For many of their applications the mechanical…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
Within first-principles calculations, we explore superconductivity in Ca-intercalated bilayer silicene compound, Si2CaSi2. This arises from the coupling of interlayer flower-like \Gamma-centered Fermi surface formed by the hybridization of…