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Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
Metal-organic frameworks (MOFs) are an important class of materials that present intriguing opportunities in the fields of sensing, gas storage, catalysis, and optoelectronics. Very recently, two-dimensional (2D) MOFs have been proposed as…
Two-dimensional (2D) metal-organic frameworks (MOFs) in a kagome lattice can exhibit strong electron-electron interactions, which can lead to tunable quantum phases including many exotic magnetic phases. While technological developments of…
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…
The tunability of covalent organic frameworks (COFs) opens opportunities to engineer topological electronic phases, including topological insulators (TIs) and higher-order topological insulators (HOTIs)--materials that host in-gap states…
Metal-organic frameworks (MOFs) are constructed from a combination of inorganic and organic units to produce materials which display high porosity, among other unique and exciting properties. MOFs have shown promise in many wide-ranging…
Magnetic metal-organic frameworks (MMOFs), where magnetic metal nodes are connected into a crystal structure by organic linkers, have a potential to host exotic magnetic states. We present a study of bulk magnetic properties of four…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Metal-organic frameworks (MOFs) have been widely investigated for challenging catalytic transformations due to their well-defined structures and high degree of synthetic tunability. These features, at least in principle, make MOFs ideally…
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…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due to various possible applications exploiting their large…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
Understanding of the complex mechanical behavior of metal-organic frameworks (MOF) beyond their elastic limit will allow the design of real-world applications in chemical engineering, optoelectronics, energy conversion apparatus, and…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
We investigate entanglement detection in quantum materials through criteria based on the simultaneous suppression of collective matter excitations. Unlike other detection schemes, these criteria can be applied to continuous and unbounded…
The superconducting metal-organic framework Cu-BHT forms a kagome lattice with metals at the vertices and ligands along the bonds. This bipartite motif is common in reticular materials. We show that a tight-binding model on this lattice…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Mechanically induced folding of passive cross-linkers is a fundamental biological phenomenon. A typical example is a conformational change in myosin II responsible for the power-stroke in skeletal muscles. In this paper we present an…