School of Physics
Recent Submissions
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Real-World Urban Light Emission Functions and Quantitative Comparison with Spacecraft Measurements
(2023)We provide quantitative results from GIS-based modelling of urban emission functions for a range of representative low- and mid-rise locations, ranging from individual streets to residential communities within cities, as ... -
Ab initio study of alkali-metal-based bismuth selenides (A BiSe2; A = K, Na) for photovoltaic and thermoelectric applications
(2024)Iron pentacarbonyl (IPC) gas forms upon the reaction of carbon monoxide with Fe containing metallic surfaces under gas reforming conditions. IPC formation can sometimes reach alarming levels that cause metal loss, pipeline ... -
Monitoring and Modelling Geomagnetic and Geoelectric Fields in Ireland
(Trinity College Dublin. School of Physics. Discipline of PhysicsTrinity College Dublin, School of Physics, 2024)Geomagnetic storms form in response to the arrival of solar storms at the Earth, which interact with the Earth's magnetic field and can lead to geomagnetic storms. Magnetic field variations generated during geomagnetic ... -
Plasmonic interactions of gold nanoparticles with photoluminescent materials
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The variable plasmonic resonances of metal nanoparticles have many applications across a wide range of fields, including the modification of the emission of photoluminescent materials. The plasmonic interactions of gold ... -
Hemicellulose pyrolysis: mechanism and kinetics of functionalized xylopyranose
(2024)This work analyzes the thermochemical kinetic influence of the most prominent functionalizations of the β-d-xylopyranose motif, specifically 4-methoxy, 5-carboxyl, and 2-O-acetyl, regarding the pyrolytic depolymerization ... -
Surface Studies of Niobium Oxides
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)In this thesis, two important niobium-oxygen systems are studied. The first system is the NbO "nanocrystal" termination of Nb(110). A new model to explain this structure based on a monolayer of oxygen covering the surface ... -
Thermometry by correlated dephasing of impurities in a one-dimensional Fermi gas
(2024)We theoretically investigate the pure dephasing dynamics of two static impurity qubits embedded within a common environment of ultracold fermionic atoms, which are confined to one spatial dimension. Our goal is to ... -
Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams
(Journal of Chemical Information and Modeling, 2024-01-25)In the search for novel intermetallic ternary alloys, much of the effort goes into performing a large number of ab initio calculations covering a wide range of compositions and structures. These are essential to building ... -
A TEM Heart Transplant: The Development of a User Adjustable Pole-piece (UAP)
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Transmission Electron Microscopes (TEMs) have massively accelerated progress in many areas of science, particularly biology and material science. Atomic-scale resolution was achieved soon after the invention of the TEM, ... -
Cluster expansion constructed over Jacobi-Legendre polynomials for accurate force fields
(2023)We introduce a compact cluster expansion method constructed over Jacobi and Legendre polynomials to generate highly accurate and flexible machine-learning force fields. The constituent many-body contributions are separated, ... -
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations
(2023)As the go-to method to solve the electronic structure problem, Kohn-Sham density functional theory (KS-DFT) can be used to obtain the ground-state charge density, total energy, and several other key materials’ properties. ... -
Mechanical Characterisation of Printed Nanosheet Network Thin Films
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The response of materials to applied stress and the resulting deformation is a fundamental cornerstone of condensed matter physics and materials research. From exciting new prospects such as the conductive nanosheet ... -
Modelling electromechanical properties of 2D materials and heterostructures
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural, electronic, and transport properties of 2D and layered materials. Uniaxial or biaxial heterostrain (i.e. ... -
The Jacobi-Legendre framework for Machine Learning in Materials Investigation and Discovery
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Machine-learning models have rapidly become fundamental tools in the study of materials properties. In the past few years there has been a surge of interest in the construction of new models and descriptors to accelerate ... -
Arrangements of lines of hard and soft spheres in confinement
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Chains of particles, ranging from one-dimensional to three-dimensional structures, offer an avenue of research spanning condensed matter physics to microengineering, providing insights into material behaviour across diverse ... -
Magnetic Fields and Accretion Processes in Young Stars: A case study of the classical T Tauri star DK Tau
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Low-mass young stars that are a few million years old and called classical T Tauri stars (cTTs) experience magnetospheric accretion. They are surrounded by a circumstellar disk (which consists of an inner and outer disk) ... -
Fast automated mineral differentiation using optical hyperspectral imaging
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The processing of mineral-bearing rocks in the mining industry is a highly energy and resource-intensive process. This has motivated the development of more effective ways to automatically sort valuable ore from barren ... -
Novel Characterisation and Modelling Techniques for Spintronic Materials
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Spintronic materials have the potential to revolutionise certain aspects of information technology. An ideal material for spintronics is a zero-moment half-metal (ZMHM), which exhibits no stray magnetic field but simultaneously ... -
Ab Initio and Kinetic Modeling of β-d-Xylopyranose under Fast Pyrolysis Conditions
(2024)Lignocellulosic biomass is an abundant renewable resource that can be upgraded to chemical and fuel products through a range of thermal conversion processes. Fast pyrolysis is a promising technology that uses high temperatures ... -
Spectroscopic Identification of the Charge Transfer State in Thiophene/Fullerene Heterojunctions: Electroabsorption Spectroscopy from GW/BSE Calculations
(2023)Creation of charge transfer (CT) states in bulk heterojunction systems such as C60/polymer blends is an important intermediate step in creation of carriers in organic photovoltaic systems. CT states generally have ...