Browsing Chemistry by Subject "Density Functional Theory"
Now showing items 1-8 of 8
-
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 ... -
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 ... -
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 ... -
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 ...