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The control of material properties at the atomic scale remains a central challenge in materials science. Transition metal dichalcogenides (TMDCs) offer remarkable electronic and optical properties, but their functionality is largely…
Complete control of electromagnetic fields requires particles that exhibit bianisotropic constituent parameters (i.e. permittivity, permeability, and chirality). Here, methods to analyze and synthesize two-dimensional, bianisotropic…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
Heterogeneous catalysts possess complex surface and bulk structures, relatively poor intrinsic contrast, and often a sparse distribution of the catalytic nanoparticles (NPs), posing a significant challenge for image segmentation, including…
Dynamic Nuclear Polarization (DNP) is a powerful suite of techniques that deliver multifold signal enhancements in NMR and MRI. The generated athermal spin states can also be exploited for quantum sensing and as probes for many-body…
The hydrogen evolution reaction (HER) is a key process in electrochemical water splitting. To lower the cost and environmental impact of this process, it is highly motivated to develop electrocatalysts with low or no content of noble…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
The magnetic properties of platinum nano-particles ranging in size from a few to up 300 atoms are investigated through first-principle calculations. It is found that the total magnetization depends strongly on the local atomic…
The plasmon resonances (modes) of a metal nanostructure can be defined as a dipole, a quadrupole, or high-order modes depending on the surface charge distribution induced by the incident field. In a non-symmetrical environment or clusters,…
A heterogeneous and dilute suspension of catalytically active colloids is studied as a non-equilibrium analogue of ionic systems, which has the remarkable feature of action-reaction symmetry breaking. Symmetrically coated colloids are found…
Atom probe tomography (APT) provides the three-dimensional composition of materials at near-atomic length scales, achieving detection limits in the range of tens of atomic parts-per-million regardless of element type. APT requires the…
The random-phase-approximation semiclassical scheme for description of plasmon excitations in large metallic nanospheres, with radius range 10-60 nm, is formulated in an all-analytical version. The spectrum of plasmons is determined…
Reproducing the exquisite ion selectivity displayed by biological ion channels in artificial nanopore systems has proven to be one of the most challenging tasks undertaken by the nanopore community, yet a successful achievement of this goal…
Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…
The polymer of intrinsic microporosity PIM 1 is employed to disperse and deposit a Pt at titanate nanosheet photocatalyst film. The resulting microporous films allow electrolyte and oxygen permeation to give conventional oxygen reduction…
Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models…
Dynamical Phase transitions (DPTs) describe the abrupt change in the dynamical properties of open systems when a single control parameter is slightly modified. Recently we found that this phenomenon is also present in a simple model of a…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
Nanocrystal gelation provides a powerful framework to translate nanoscale properties into bulk materials and to engineer emergent properties through the assembled microstructure. However, many established gelation strategies rely on…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…