Related papers: TBHubbard: tight-binding and extended Hubbard mode…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
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 are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Metal-Organic frameworks (MOFs) are promising candidates for advanced photocatalytically active materials. These porous crystalline compounds have large active surface areas and structural tunability and are thus highly competitive with…
In this study, we explore the potential of using quantum natural language processing (QNLP) to inverse design metal-organic frameworks (MOFs) with targeted properties. Specifically, by analyzing 450 hypothetical MOF structures consisting of…
Data-driven modal decompositions are useful tools for compressing data or identifying dominant structures. Popular ones like the dynamic mode decomposition (DMD) and the proper orthogonal decomposition (POD) are defined with continuous…
The metallicity structure of stellar halos encodes the fossil record of galaxy assembly, tracing the chemical evolution and dynamical imprint of past mergers. Using five Milky Way-mass halos from the Aquarius simulations, we introduce an…
One important yet exceedingly rare property of the cuprate high-temperature superconductors is the presence of a single correlated $d$ band in the low-energy spectrum, leading to the one-band Hubbard model as the minimal description. In…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
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…
The fundamental relationship of the atomic structure (represented by its atomic property parameters, APPs) and its physical properties of a specific inorganic substance can be realized in the bottom-up data-centric and the top-down…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
Advancements of both computational and experimental tools have recently led to significant progress in the development of new advanced and functional materials, paralleled by a quick growth of the overall amount of data and information on…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism of ferroelectric switching. Their fast switching frequencies…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture…