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The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coordination polymers are emerging as promising sensing molecular…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The discovery and design of new materials are paramount in the development of green technologies. High entropy oxides represent one such group that has only been tentatively explored, mainly due to the inherent problem of navigating vast…
A fundamental challenge in materials science pertains to elucidating the relationship between stoichiometry, stability, structure, and property. Recent advances have shown that machine learning can be used to learn such relationships,…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Globular clusters (GCs) are bright objects that span a wide range of galactocentric distances, and are thus probes of the structure of dark matter (DM) haloes. In this work, we explore whether the projected radial profiles of GCs can be…
The formation of Correlated Electron Pairs Oscillating around the Fermi level in Resonant Quantum States (CEPO-RQS), when a metal is cooled to its critical temperature T=Tc, is studied. The necessary conditions for the existence of CEPO-RQS…
Strong correlation, in concert with symmetry and topology, engenders novel gapless phases of matter, though only a tip of the iceberg has been seen. An exemplary framework is provided by Weyl-Kondo semimetals, in which Weyl fermions develop…
Recently, the effects of spin-orbit coupling (SOC) in correlated materials have become one of the most actively studied subjects in condensed matter physics, as correlations and SOC together can lead to the discovery of new phases. Among…
Topological magnons give rise to possibilities for engineering novel spintronics devices with critical applications in quantum information and computation, due to its symmetry-protected robustness and low dissipation. However, to make…
A hallmark of the phase diagrams of quantum materials is the existence of multiple electronic ordered states, which, in many cases, are not independent competing phases, but instead display a complex intertwinement. In this review, we focus…
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier ($E_m$) governing the motion of the intercalant ion, which is a difficult-to-estimate quantity both…
To realize novel topological phases and to pursue potential applications in low-energy consumption spintronics, the study of magnetic topological materials is of great interest. Starting from the theory of nonmagnetic topological quantum…
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…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
There have been several proposals for platforms sustaining topological superconductivity in high temperature superconductors, in order to make use of the larger superconducting gap and the expected robustness of Majorana zero modes towards…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Among different topological and related phases of condensed matter, nodal semimetals occupy a special place - the electronic band topology in these materials is related to three-dimensional bulk, rather than to surface, states. A great…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…