Related papers: MOFDiff: Coarse-grained Diffusion for Metal-Organi…
Microstructured optical fibers (MOFs) are one of the most exciting recent developments in fiber optics. A MOF usually consists of a hexagonal arrangement of air holes running down the length of a silica fiber surrounding a central core of…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
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…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…
The accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and optimization framework for molecular…
Inverse protein folding generates valid amino acid sequences that can fold into a desired protein structure, with recent deep-learning advances showing strong potential and competitive performance. However, challenges remain, such as…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
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…
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…
We are interested in learning generative models for complex geometries described via manifolds, such as spheres, tori, and other implicit surfaces. Current extensions of existing (Euclidean) generative models are restricted to specific…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…