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The many surface reconstructions of (110)-oriented lanthanum--strontium manganite (La$_{0.8}$Sr$_{0.2}$MnO$_3$, LSMO) were followed as a function of the oxygen chemical potential ($\mu_\text{O}$) and the surface cation composition.…
Owing to their high surface area, their high stability, and their hydrophobicity, periodic mesoporous organosilica (PMO) materials represent promising catalytic support for environmentally friendly chemical processes in water. We…
We developed a facile and scalable 3-step hydrothermal, electrodeposition, and annealing technique to synthesize a variety of nanowire heterostructures. The heterojunction catalysts of CP-ZnO-MoS2 and CP-ZnO-ZnS-MoS2 both saw an increase in…
Scaffold proteins organize cellular processes by bringing signaling molecules into interaction, sometimes by forming large signalosomes. Several of these scaffolds are known to polymerize. Their assemblies should therefore not be understood…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
Well-ordered organic molecular layers on oxide surfaces are key for organic electronics. Using a combination of scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) we probe the structures of copper…
A general spin-state model and a qualitative physical picture have been proposed for a class of lately synthesized layered cobalt oxides (LCOs) by means of density functional calculations. As the plane corrugation of the cobalt-oxygen layer…
Glucose oxidation is a key reaction in biosensing and energy conversion, with anodized copper electrodes showing great potential as catalysts for its enhancement. This study explores the relationship between anodization parameters and…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
The introduction of manganite buffer layers, La7/8Sr1/8MnO3 (LSMO) in particular, at the metallic interface between SrTiO3 (STO) and another band insulator suppresses the carrier density of the interfacial two-dimensional electron gas…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
The transition metal-oxygen bond appears very prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of…
We propose structure models of the unique long-period stacking/order (LPSO) phases formed in the Mg-Zn-RE alloys, based on Z-contrast scanning transmission electron microscopy (STEM) observations and first-principles calculations. The LPSO…
The integration of functional molecules onto conductive or dielectric surfaces represents a promising avenue for employing molecule-centric technologies, encompassing sensor development, electrochromic, and the facilitation of charge and…
In this work, the polymerization of limonene oxide (LO) has been optimized at room temperature with two different aluminium-based catalysts [AlMeX{2,6-(CHPh$_2$)$_2$-4-tBu-C$_6$H$_2$O}] (X = Me (1), Cl (2)). A fully bio-based ether,…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Large scale implementation of electrochemical water splitting for hydrogen evolution requires cheap and efficient catalysts to replace expensive platinum. Molybdenum disulfide is one of the most promising alternative catalysts but its…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…