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Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural…
Electron backscatter diffraction (EBSD) is a technique used to measure crystallographic features in the scanning electron microscope. The technique is highly automated and readily accessible in many laboratories. EBSD pattern indexing is…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
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…
The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with very high dielectric constants (69 $<$ $\epsilon$ $<$ 101)…
Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to…
The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However,…
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
Many datasets exhibit a well-defined structure that can be exploited to design faster search tools, but it is not always clear when such acceleration is possible. Here, we introduce a framework for similarity search based on characterizing…
We propose a simple rule for finding Dirac cone electronic states in solids, that is neglecting those lattice atoms inert to the particular electronic bands, and pursuing the two dimensional (2D) graphene-like quasi-atom lattices with s-…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…
In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…
Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…
Machine learning methods are becoming increasingly important for the development of materials science. In spite of this, the use of image analysis in the development of these systems is still recent and underexplored, especially in…
We examined high-pressure electronic structure of a single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) at room temperature, based on the crystal structure determined by single crystal…