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The Onsager-Stefan-Maxwell (OSM) equations are an important model of mass transport in multicomponent flows with multiple chemical species. They describe the coupling of diffusive fluxes between species, accounting for their interactions…
Area-selective atomic layer deposition is a key technology for modern microelectronics as it eliminates alignment errors inherent to conventional approaches by enabling material deposition only in specific areas. Typically, the selectivity…
Chemical reactions are usually studied under the assumption that both substrates and catalysts are well mixed (WM) throughout the system. Although this is often applicable to test-tube experimental conditions, it is not realistic in…
The conditions of optimum orientations (lowest barrier and largest interaction radius) for deformed colliding nuclei are introduced in "cold" fusion of superheavy nuclei. Also, the role of (octupole and) hexadecupole deformations is…
Large aromatic carbon nanostructures are cornerstone materials due to their increasingly active role in functional devices, but their synthesis in solution encounters size and shape limitations. New on-surface strategies facilitate the…
Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…
The globalization of the electronics supply chain requires effective methods to thwart reverse engineering and IP theft. Logic locking is a promising solution, but there are many open concerns. First, even when applied at a higher level of…
A domain decomposition method for the solution of general variable-coefficient elliptic partial differential equations on regular domains is introduced. The method is based on tessellating the domain into overlapping thin slabs or shells,…
The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given…
Entanglement is a crucial resource for achieving quantum advantages in quantum computation, quantum sensing, and quantum communication. As shown in this Letter, entanglement is also a valuable resource for the coherent control of the large…
Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…
We report on the non-trivial nanoscale kinetics of the deposition of novel complex oxide heterostructures composed of a unit-cell thick correlated metal LaNiO3 and dielectric LaAlO3. The multilayers demonstrate exceptionally good…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology.…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
Early stage drug discovery and molecular design projects often follow iterative design-make-test cycles. The selection of which compounds to synthesize from all possible candidate compounds is a complex decision inherent to these design…
Chemical reactions typically proceed via stochastic encounters between reactants. Going beyond this paradigm, we combine exactly two atoms into a single, controlled reaction. The experimental apparatus traps two individual laser-cooled…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…