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A variety of chromate-free conversion coatings are being actively investigated to improve the corrosion performance of light-weight alloys for aerospace and defense applications. Advancing conversion coating, however, requires an in-depth…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
Cuprates currently hold the record for the highest temperature superconductivity at ambient pressure, but the microscopic understanding of these materials remains elusive. Here we utilize nuclear magnetic resonance (NMR) data of planar…
In the development of low cost, sustainable, and energy-dense batteries, chloride-based compounds are promising catholyte materials for solid-state batteries owing to their high Na-ion conductivities and oxidative stabilities. The ability…
X-ray diffraction pattern and Raman spectrum authenticate the monoclinic P21/n structure of polycrystalline Pr$_2$ZnMnO$_6$ (PZM) synthesized by the solid-state reaction technique. The X-ray photoemission spectrum suggests the existence of…
The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…
Atomic intercalation in two dimensional (2D) layered materials can engineer the electronic structure at the atomic scale, bringing out tunable physical and chemical properties which are quite distinct in comparison with pristine one. Among…
We undertook an ab-initio study of hexagonal boron nitride (hBN) sandwiched between Ni(111) layers to examine the interface of this material structure. We considered Ni(111)/hBN/Ni(111) with a slab with three Ni atomic layers to determine…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
Quantum computing promises to solve previously intractable problems, with neutral atoms emerging as a promising technology. Zoned neutral atom architectures allow for immense parallelism and higher coherence times by shielding idling atoms…
Non-invasive imaging of the atomic arrangement in two-dimensional (2D) Ruddlesden-Popper hybrid Perovskites (RPPs), as well as understanding the related effects is challenging, due to the insulating nature and softness of the organic layers…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
By means of electron spin resonance investigations we revealed the crucial role of the interchain coupling in the spin dynamics of the spin-1/2 Heisenberg antiferromagnetic (AF) chain material copper-pyrazine-dinitrate,…
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…
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…
Layered double hydroxides (LDHs) serve a score of applications in catalysis, drug delivery, and environmental remediation. Smarter crystallography, combining X-ray diffraction and NMR spectroscopy revealed how interplay between carbonate…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
Copper is a highly promising catalyst for the electrochemical CO$_2$ reduction reaction (CO2RR) since it is the only pure metal that can form highly added-value products such as ethylene and ethanol. Since the CO2RR takes place in aqueous…