Related papers: Metal-Organic Frameworks in Semiconductor Devices:…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications. However, traditional experimental and computational…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Combination of electrical conductivity and optical transparency in the same material -- known to be a prerogative of only a few oxides of post-transition metals, such as In, Sn, Zn and Cd -- manifests itself in a distinctive band structure…
The increasing financial and environmental cost of many inorganic materials has motivated study into organic and "green" alternatives. However, most organic compounds contain a large number of atoms in the primitive unit cell, posing a…
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…
Electronic conductivity in organic materials is well-established. Both semiconductive and metallic behavior is observed in (quasi) 0-, 1-, 2- and 3-dimensional carbon-based materials and is applied in a wide range of commercial devices.…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Designing metal-organic frameworks (MOFs) with novel chemistries is a longstanding challenge due to their large combinatorial space and complex 3D arrangements of the building blocks. While recent deep generative models have enabled…
Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
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…
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…
As high-performance organic semiconductors, {\pi}-conjugated polymers have attracted much attention due to their charming advantages including low-cost, solution processability, mechanical flexibility, and tunable optoelectronic properties.…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…