Related papers: Dynamic Acidity in Defective UiO-66
We combine infrared spectroscopy, nano-indentation measurements, and \emph{ab initio} simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with…
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…
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…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
The use of proton exchange membrane (PEM) electrolyzers is the method of choice for the conversion of solar energy when frequently occurring changes of the current load are an issue. However, this technique requires electrolytes with low…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat capacity, are used to determine the energy penalty associated…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
The presence of open active metal sites in Metal-Organic Frameworks (MOFs) exhibit higher catalytic activity. However, rational accomplishment of MOFs in heterogeneous catalysis is limited due to coordination bonds. Recently balanced…
Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge. While Large Language Models…
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
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…
Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and…
Methanol occupies a central role in chemical synthesis and is considered an ideal candidate for cleaner fuel storage and transportation. It can be catalyzed from water and volatile organic compounds such as carbon dioxide, thereby offering…
Recently, the superconductivity in a metal-organic framework (MOF) has been discovered for the first time in copper(II) benzenehexathiolate ([Cu$_3$(C$_6$S$_6$)]$_n$, Cu-BHT). The Cu atoms form a two-dimensional perfect Kagome lattice,…
Long-lived emissive materials based on room temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) are considered as the cornerstone of the development of optical sensors, security systems and solid-state…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
UiO-66 is a well-known metal organic framework that proved to be promising for various separation applications. In this report we study the molecular mobility and transport of n-butane and isobutane through the UiO-66. We show that n-butane…
Dynamic neural network is an emerging research topic in deep learning. With adaptive inference, dynamic models can achieve remarkable accuracy and computational efficiency. However, it is challenging to design a powerful dynamic detector,…