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The controlled and reversible interconversion between the free-base and the doubly dehydrogenated form of a 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin molecule in an ordered array is demonstrated. This is achieved through voltage pulses by…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…
This paper introduces a new formulation for material homogenization of thin-shell microstructures. It addresses important challenges that limit the quality of previous approaches: methods that fit the energy response neglect visual impact,…
Vanadium oxides are strongly correlated materials which display metal-insulator transitions as well as various structural and magnetic properties that depend heavily on oxygen stoichiometry. Therefore, it is crucial to precisely control…
New ternary Mg-Ni-Mn intermetallics have been successfully synthesized by High Energy Ball Milling (HEBM) and have been studied as possible materials for efficient hydrogen storage applications. The microstructures of the as-cast and milled…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
Enzymes utilize protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here we use experiments, combined with ab initio simulations that exactly include…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
Nickel carbon nanotube composites with varying amounts of carbon nanotubes are deformed by high pressure torsion at different deformation temperatures to high strains, where no further refinement of the Nickel matrix microstructure is…
Transition metal dichalcogenide (TMDC) monolayers present a remarkable multifunctional material with potential to enable the development of a wide range of novel devices. However, the functionalities observed often fall short of the…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes…
In materials that are exposed to thermodynamic potential gradients, i.e., gradients of chemical potentials, electrical potential, temperature, or pressure, transport processes of the mobile components occur. These transport processes and…
The thermoelectric voltage developed across an atomic metal junction (i.e., a nanostructure in which one or a few atoms connect two metal electrodes) in response to a temperature difference between the electrodes, results from the quantum…
TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material…
Failures attributed to hydrogen embrittlement are a major concern for metals so a better understanding of damage micro-mechanisms and hydrogen diffusion within the metal is needed. Local concentrations depend on transport phenomena…