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Natural materials often feature a combination of soft and stiff phases, arranged to achieve excellent mechanical properties, such as high strength and toughness. Many natural materials have even independently evolved to have similar…
We present results of computer simulations of amorphous Si3B3N7 ceramics. The computed pair correlation functions are in agreement with the experimental results. Regarding the structural properties of the B-N, Si-N and N-Si/B coordination…
The mechanical behavior of composite materials is significantly influenced by their structure and constituent materials. One emerging class of composite materials is irregular network reinforced composites (NRC's), whose reinforcing phase…
Motivated by experimentally observed biocompatibility enhancement of nanoengineered cubic zirconia ZrO2 coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one of known…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
The discovery of new functional materials is one of the key challenges in materials science. Combinatorial high-throughput approaches using reactive sputtering are commonly employed to screen unexplored phase spaces. During reactive…
Electrically manipulating the quantum properties of nano-objects, such as atoms or molecules, is typically done using scanning tunnelling microscopes and lateral junctions. The resulting nanotransport path is well established in these model…
Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
Nuclear spins in certain solids couple weakly to their environment, making them attractive candidates for quantum information processing and inertial sensing. When coupled to the spin of an optically-active electron, nuclear spins can be…
The Zhang-Rice (ZR) state is a strongly hybridized bound state formed by the transition metal and oxygen atoms. The spin-fluctuations within the ZR state are known to play an important role in high-$T_\mathrm{c}$ superconductivity in…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
Electrochemical CO2 reduction reaction (CO2RR) using 2D nanomaterials has emerged as a sophisticated approach to mitigate industrial CO2 emissions. In this work, the potential application of pristine as well as strategically Fe, Co,…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…
For large-scale deployment and use of polymer electrolyte fuel cells, high-performance electrocatalysts with low platinum consumption are desirable. One promising strategy to meet this demand is to explore alternative materials that retain…
Van der Waals layered materials are a focus of materials research as they support strong quantum effects and can easily form heterostructures. Electron spins in van der Waals materials played crucial roles in many recent breakthroughs,…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
Electrocatalyst surfaces continuously reorganize on the timescale of catalytic turnover, obscuring the identification of active sites under operando conditions and hindering rational catalyst design. Here, we resolve the operando Cu(111)…
The efficiency of dipole-dipole coupling driven coherence transfer experiments in solid-state NMR spectroscopy of powder samples is limited by dispersion of the orientation of the internuclear vectors relative to the external magnetic…