Browsing by Author "Watson, Graeme"
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Altering the nature of coupling by changing the oxidation state in a {Mn6} cage
Watson, Graeme; Schmitt, Wolfgang; Venkatesan, Munuswamy (2020)Polynuclear transition metal complexes have continuously attracted interest owing to their peculiar electronic and magnetic properties which are influenced by the symmetry and connectivity of the metal centres. Understanding ... -
Computationally Driven Discovery of Layered Quinary Oxychalcogenides: Potential p-Type Transparent Conductors?
Watson, Graeme (2020)n-type transparent conductors (TCs) are key materials in the modern optoelectronics industry. Despite years of research, the development of a high-performance p-type TC has lagged far behind that of its n-type counterparts, ... -
A cubane-type manganese complex with H2O oxidation capabilities
Watson, Graeme; Schmitt, Wolfgang; Venkatesan, Munuswamy (2020)We report the synthesis and characterisation of [Mn8K2O4(OH)2((CH3)3CCOO)16(CH3CN)2] whose cluster core shares some features with the oxygen evolving complex (OEC), the natural water oxidation catalyst. Importantly, this ... -
Defect chemistry of LaGaO3 doped with divalent cations
Watson, Graeme (2022)Solid oxide fuel cells are highly efficient energy conversion devices and can produce electrical energy from a variety of fuels. One of the main challenges is to decrease its operating temperatures, since the high temperatures ... -
Flexible Metal−Organic Frameworks for Light-Switchable CO2 Sorption Using an Auxiliary Ligand Strategy
Watson, Graeme; Schmitt, Wolfgang (2019)We report the synthesis and characterization of two photoactive metal–organic frameworks (MOFs), TCM-14 and TCM-15. The compounds were synthesized by incorporating 4,4′-azopyridine auxiliary ligands into pto-type scaffolds ... -
Hyper-crosslinked 4-amino-1,8-naphthalimide Tröger’s base containing pyridinium covalent organic polymer (COP) for discriminative fluorescent sensing of chemical explosives
Watson, Graeme; Schmitt, Wolfgang; Gunnlaugsson, Thorfinnur (2020)A new hyper-crosslinked 4-amino-1,8-naphthalimide Tröger’s base containing pyridinium covalent organic polymer, TBNap-COP, was synthesised and employed as a ‘turn-off’ fluorescent chemosensor for nitroaromatic explosives. ... -
J2suscep: Calculation of magnetic exchange coupling and temperature dependence of magnetic susceptibility
Watson, Graeme; Tandon, Swetanshu; Schmitt, Wolfgang (2021)The field of molecular magnetism has attracted significant interest owing to the rising need to miniaturize magnets. Advances in this field require a deep understanding of the electronic structure of magnets, and computational ... -
Layered CeSO and LiCeSO Oxide Chalcogenides Obtained via Topotactic Oxidative and Reductive Transformations
Watson, Graeme (2019)The chemical accessibility of the CeIV oxidation state enables redox chemistry to be performed on the naturally coinage-metal-deficient phases CeM1–xSO (M = Cu, Ag). A metastable black compound with the PbFCl structure ... -
Modulating Structural and Electronic Properties of Rare Archimedean and Johnson-Type Mn Cages
Schmitt, Wolfgang; Venkatesan, Munuswamy; Watson, Graeme (2021)High-nuclearity Mn complexes have attracted significant scientific attention due to their fascinating magnetic properties and their relevance to bioinorganic systems and catalysis. In this work, we demonstrate how the ... -
Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH <inf>3</inf> NH <inf>3</inf> GeI <inf>3</inf> for Photovoltaic Applications
Watson, Graeme (2019)Lead-free organic−inorganic halide perovskites have gained much attention as nontoxic alternatives to CH3NH3PbI3 in next-generation solar cells. In this study, we have examined the geometric and electronic properties of ... -
Synthesis, structural characterisation and antiproliferative activity of a new fluorescent 4-amino-1,8-naphthalimide Tröger's base-Ru(ii)-curcumin organometallic conjugate
Watson, Graeme; Gunnlaugsson, Thorfinnur (2018)The synthesis, photophysics and biological investigation of fluorescent 4-amino-1,8-naphthalimide Tröger's bases (TB-1–TB-3) and a new Tröger's base p-cymene–Ru(II)–curcumin organometallic conjugate (TB–Ru–Cur) are described; ... -
"Turn-on" fluorescence sensing of volatile organic compounds using a 4-amino-1,8-naphthalimide Tröger's base functionalised triazine organic polymer
Watson, Graeme; Schmitt, Wolfgang; Gunnlaugsson, Thorfinnur (2019)The 4-amino-1,8-naphthalimide Tröger's base functionalized triazine covalent organic polymer TB-TZ-COP was synthesised and employed as a “turn-on” fluorescent and a colorimetric sensor for the discriminative sensing of ...