Browsing by Subject "Density functional theory"
Now showing items 1-20 of 21
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Adsorption of common solvent molecules on graphene and MoS2 from first-principles
(2018)Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid-phase exfoliation of layered materials requires a solvent to prevent the resulting monolayers ... -
Complex band structure with non-orthogonal basis set: analytical properties and implementation in the SIESTA code
(2022)The complex band structure (CBS), although not directly observable, determines many properties of a material where the periodicity is broken, such at surfaces, interfaces and defects. Furthermore, its knowledge helps in ... -
Computational modelling of water oxidation catalysts
(2018)In this opinion, we review the state-of-the-art in the modelling of the water oxidation reaction catalysed by homogeneous and heterogeneous systems. We start by introducing the potential and current limitations in the ... -
Dataset associated to Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
(Trinity College Dublin, 2019)Dataset associated to the article Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal‐Free N‐Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction -
Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
(2019)Chiroptically active fluorescent semiconductor nanocrystals, quantum dots (QDs), are of high interest from a theoretical and technological point of view, because they are promising candidates for a range of potential ... -
Effect of molecular conformations on the electronic transport in oxygen-substituted alkanethiol molecular junctions
(2018)The relationship between the molecular structure and the electronic transport properties of molecular junctions based on thiol-terminated oligoethers, which are obtained by replacing every third methylene unit in the ... -
Interlayer dielectric function of a type-II van der Waals semiconductor: The HfS2/PtS2 heterobilayer
(American Physical Society (APS), 2019)Heterogeneous stacks of two-dimensional transition-metal dichalcogenides can be arranged so as to have a type-II band alignment, where the valence band maximum and the conduction band minimum are located on different layers. ... -
Machine learning density functional theory for the Hubbard model
(2019)The solution of complex many-body lattice models can often be found by defining an energy functional of the relevant density of the problem. For instance, in the case of the Hubbard model the spin-resolved site occupation is ... -
Machine-learning semilocal density functional theory for many-body lattice models at zero and finite temperature
(2021)We introduce a machine-learning density-functional-theory formalism for the spinless Hubbard model in one dimension at both zero and finite temperature. In the zero-temperature case this establishes a one-to-one ... -
Manganese Coordination Complexes: From Magnetism to Water Oxidation
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2020)Ever increasing energy demands and the closely related issue of global warming derived from fossil fuel combustion have encouraged the development of renewable energy sources and energy storage concepts as one of the most ... -
Nontrivial spatial dependence of the spin torques in L10 FePt-based tunneling junctions
(2019)We present an ab initio study of the spin-transfer torque in Fe/MgO/FePt/Fe magnetic tunnel junctions. We consider an FePt film with a thickness up to six unit cells, either in direct contact with the MgO spacer or with ... -
A photochemical approach for a fast and self-limited covalent modification of surface supported graphene with photoactive dyes.
(2018)Herein, we report a simple method for a covalent modification of surface supported graphene with photoactive dyes. Graphene was fabricated on cubic-SiC/Si(001) wafers due to their low cost and suitability for mass-production ... -
Physicochemical Characterization of a Co-Amorphous Atorvastatin-Irbesartan System with a Potential Application in Fixed-Dose Combination Therapy
(2021)The aim of this study was to characterize a 1:1 molar ratio of a pharmacologically relevant co-amorphous atorvastatin-irbesartan (ATR-IRB) system obtained by quench cooling of the crystalline ATR/IRB physical mixture for ... -
Reflectance anisotropy spectroscopy of Fe3O4(110): Anisotropic strain
(2018)We present a study of (110)-terminated magnetite using a range of surface-sensitive techniques, the foremost of those being reflectance anisotropy spectroscopy (RAS). The anisotropic optical response of the as-polished and ... -
Salinity-Dependent Adhesion Response Properties of Aluminosilicate (K-Feldspar) Surfaces
(2017)Flooding sandstone oil reservoirs with low salinity water can lead to a significant increase in oil recovery, a phenomenon called “the low salinity effect”. Although there are many factors that contribute to this response, ... -
Search for alternative magnetic tunnel junctions based on all-Heusler stacks
(2018)By imposing the constraints of structural compatibility, stability, and a large tunneling magneto-resistance, we have identified the Fe3Al/BiF3/Fe3Al stack as a possible alternative to the well-established FeCoB/MgO/FeCoB ... -
Sterically induced distortions of nickel(II) porphyrins ??" Comprehensive investigation by DFT calculations and resonance Raman spectroscopy
(2018)A series of 5,15-disubstituted and 5,10,15,20-tetrasubstituted, and 5,10,15,20-tetrasubstituted-2,3,7,8,12,13,17,18-octaethyl nickel(II) porphyrins in dichloromethane is reported to comprehensively access their sterically ... -
Transition voltages of vacuum-spaced and molecular junctions with Ag and Pt electrodes
(2014)The transition voltage of vacuum-spaced and molecular junctions constructed with Ag and Pt electrodes is investigated by non-equilibrium Green's function formalism combined with density functional theory. Our calculations ... -
Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
(2019)A major roadblock in realizing large-scale production of hydrogen via electrochemical water splitting is the cost and inefficiency of current catalysts for the oxygen evolution reaction (OER). Computational research has ... -
Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
(2019)Metal-free carbon electrodes with well-defined composition and smooth topography were prepared via sputter deposition followed by thermal treatment with inert and reactive gases. XPS and Raman ...