Related papers: Collective Buckling in Metal-Organic Framework Mat…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Partial replacement of the organic linkers of metal-organic frameworks (MOFs) often optimizes their functionalities, however, accurate characterization of their molar ratios in many cases is challenging. This work presents a method of…
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…
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…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
Interference provides a fundamental mechanism for generating and manipulating entanglement in many-body quantum systems. Here, we develop an interference framework in which the nonlinear dynamics of collective spin-$\tfrac{1}{2}$ ensembles…
The paper deals with the interaction between buckling and resonance instabilities of mechanical systems. Taking into account the effect of geometric nonlinearity in the equations of motion through the geometric stiffness matrix, the problem…
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…
A model for filament buckling at finite temperatures is presented. Starting from the classical worm-like chain model under constant compression, we use a mean-field approach for filament inextensibility to find the complete partition…
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…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…
Two-dimensional (2D) materials with frustrated crystal geometries can host strongly correlated electrons, potentially leading to a range of exotic many-body quantum phases such as Mott insulators, quantum spin-liquids, and Kondo lattices.…
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…
It has long been known that two-dimensional metals with antiferromagnetic exchange interactions have a weak-coupling instability to the superconductivity of spin-singlet, d-wave electron pairs. We examine additional possible instabilities…
In recent years, optical and electronic properties of metal-organic frameworks (MOFs) have increasingly shifted into the focus of interest of the scientific community. Here, we discuss a strategy for conveniently tuning these properties…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…