Browsing by Subject "Density Functional Theory"
Now showing items 1-15 of 15
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Ab Initio calculation of parameters for electron and spin transport in organic crystals
(Trinity College Dublin. School of Physics. Discipline of Physics, 2018)Organic semiconductors offer several crucial advantages over their inorganic counterparts in electronic and spintronic applications. Besides offering structural advantages such as variety and flexibility, organic semiconductors ... -
Characterisation of Structure-Property Relationships in Novel Chalcogenides Systems
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2024)As devices become smaller and head towards the atomic limits, minute changes in their structure, in the form of defects, can have an oversized effect on the device properties. This is especially true for novel classes of ... -
Charge localization increases chemical expansion in cerium-based oxides
(2012)In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO 2-? and BaCeO 3-?. Using Density Functional Theory calculations, we ... -
Computational Modelling of Perovskite-based Materials for Solid Oxide Fuel Cell Applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2022)The development and use of clean and renewable modes of power generation is essential to address the increasing environmental and health concerns associated with fossil fuel consumption. Solid oxide fuel cells (SOFCs) ... -
Computational Modelling, Synthesis and Biological Evaluation of Guanidinium-like Derivatives as Protein Kinase Inhibitors for the Treatment of Cancer
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2018)Kinases have emerged as one of the most intensively pursued targets in current medicinal chemistry research, and to date, the FDA has approved 31 small molecule kinase inhibitors (SMKI), with several therapeutic applications, ... -
Computationally probing the performance of hybrid, heterogeneous and homogeneous Ir-based catalysts for water oxidation
(2016)An attractive strategy to improve the performance of water oxidation catalysts would be to anchor a homogeneous molecular catalyst on a heterogeneous solid surface to create a hybrid catalyst. The idea of this combined ... -
Data-driven enhancement of cubic phase stability in mixed-cation perovskites
(2021)Mixing cations has been a successful strategy in perovskite synthesis by solution-processing, delivering improvements in the thermodynamic stability as well as in the lattice parameter control. Unfortunately, the relation ... -
Defect chemistry of LaGaO3 doped with divalent cations
(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 ... -
Design of Novel Magnetic Materials with Machine-Learning and High-Throughput Techniques
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)The importance of magnetic materials in modern applications is unquestionable. They are used in a wide range of applications, going from data storage devices to green energy production. This class of materials is well known ... -
Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2
(2014)Mechanisms for H2 dissociation on metal oxides have been typically inferred from the infrared spectra of reaction products on the basis of the presence or lack of M–H fingerprints. Here, we demonstrate by means of ... -
Is bicarbonate stable in and on the calcite surface?
(2016)We have used density functional theory with the COSMO-RS implicit solvent model to predict the pKa for the deprotonation of bicarbonate to carbonate, i.e. HCO3− <=> CO32− + H+, when HCO3− is included in, and adsorbed on, ... -
Prediction of the two-dimensional Janus ferrovalley material LaBrI
(2021)Two-dimensional (2D) ferrovalley materials, displaying coexistence of spontaneous spin and valley polarizations, have recently attracted significant attention due to their potential for applications in the fields of ... -
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 ... -
Theoretical proton affinities of alpha1 adrenoceptor ligands
(2006)A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the ?1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were ... -
Understanding and tuning the intrinsic hydrophobicity of rare-earth oxides: A DFT+U study
(2016)Rare-Earth Oxides (REOs) possess a remarkable intrinsic hydrophobicity, making them candidates for a myriad of applications. Although the superhydrophobicity of REOs has been explored experimentally, the atomistic details ...