Browsing School of Physics by Title
Now showing items 21-40 of 2103
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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 ... -
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 ... -
Ab initio calculation of the biasdependent transport properties of Mn12 molecules
(2009)The bias-dependent transport properties of a device constructed by sandwiching a Mn 12 single molecule magnet between gold electrodes are investigated within an ab initio framework combining the nonequilibrium Green?s ... -
Ab initio electron theory for magnetism in Fe: Pressure dependence of spin-wave energies, exchange parameters, and Curie temperature
(American Physical Society, 2003)The spin-wave spectra for bcc Fe at various lattice constants are calculated by the ab initio density functional electron theory for various lattice constants, and the exchange parameters of a Heisenberg model are determined ... -
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
(2010)The bias-dependent transport properties of short poly (G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green's function ... -
Ab initio study on the magnetostructural properties of MnAs
(2006)The magnetic and structural properties of MnAs are studied with ab initio methods and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and ... -
Ab initio theory for current-induced molecular switching: Melamine on Cu(001)
(2013)Melamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends ... -
Ab initio transport across bismuth selenide surface barriers.
(2014)We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of large-scale ab initio transport simulations. Our results demonstrate ... -
Ab initio treatment of noncollinear spin systems within the atomic-sphere approximation and beyond
(American Physical Society, 2000)The properties of noncollinear magnets are often calculated within the framework of density-functional theory in local-spin-density approximation with the additional use of the atomic-sphere approximation for the spin ... -
Ab-initio study of the electronic and vibrational properties on low-dimensional nanostructures made of layered transition metal di-chalcogenides
(Trinity College (Dublin, Ireland). School of Physics, 2013)The controlled modulation of the electronic and phonon properties of low dimensional materials via external perturbations such as electric fields, doping, and strain, do represent an important step in the development of ... -
Absorption and photoluminescence study of CdS quantum dots: the role of host matrix and nanocrystal size and density
(Materials Research Society, 1999) -
Accelerating Materials Discovery with Machine Learning
(Trinity College Dublin. School of Physics. Discipline of Physics, 2024)Materials discovery has always been constrained by the classic approach to scientific discovery, often characterized by a combination of either human intuition or luck. Machine learning (ML) gives us the opportunity to ... -
Acceptance angle influence on optimum incident spot size for high-finesse microcavity two-photon absorption photodetectors
(2009)The influence of the limited acceptance angle of a high-finesse microcavity two-photon absorption photodetector on its response has been investigated. It is shown that the limited acceptance angle of the microcavity ... -
Activation behaviour and dielectric relaxation in polyvinyl alcohol and multiwall carbon nanotube composite films
(2011)The dc and ac electrical transport property of Polyvinyl Alcohol-Multiwall Carbon Nanotubes (PVA-MWNT) composites has been investigated within a temperature range 77?T?300K and in the frequency range 20Hz to 1MHz. The ... -
Additive Manufacturing of Li-Ion Batteries: A Comparative Study between Electrode Fabrication Processes
(2023)Additive manufacturing strategies are gaining more importance in the context of lithium-ion batteries. The rapid prototyping, reduced waste and complex 3D structures achievable are powerful and attractive tools that are ... -
Additive-free MXene inks and direct printing of micro-supercapacitors
(2019)Direct printing of functional inks is critical for applications in diverse areas including elec-trochemical energy storage, smart electronics and healthcare. However, the available prin-table ink formulations are far from ... -
Adhesion interaction between atomically defined tip and sample
(American Physical Society, 1998)We have measured forces between an atomically defined W(111) tip and an Au(111) sample in ultrahigh vacuum at 150 K. The W tips are manipulated and characterized on an atomic scale both before and after sample approach by ...