Organometallic complexes have potential applications as the optically active components of organic light emitting diodes (OLEDs) and organic photovoltaics (OPV). Development of more effective complexes may be aided by un...
Metal-organic frameworks (MOFs) are a new family of nanoporous materials that combine the advantages of both inorganic and organic materials with great variety in functionality, pore size and topology. Gas separation is ...
When first principles calculations are systematically made with high numerical accuracy, they can be successfully combined with statistical thermodynamics in order not only to "reproduce" the experimental data but also t...
To reveal the role of interface chemistry in Schottky barrier formation for metals on a given semiconductor, we re-examine the reported empirical models that correlate Schottky barrier heights or metal work functions to ...
We investigate using quantum density functional theory (DFT) the electronic structure of sodium dodecyl sulfate Newton Black Films (NBF), consisting of water sandwiched between surfactants surrounded by vacuum. We genera...
Molecular dynamics (MD) computer simulations are used to evaluate the effect of composition of the IGF on the location and energetics of La ions in silicon oxy-nitride intergranular films (IGFs) between basal and prism o...
Many soft-matter and biophysical systems are composed of monomers that reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crys...
Using theory and simulation, we design a system of interacting microcapsules that effectively act like a relay: receiving a chemical signal from one capsule and transmitting this signal to another, so that a "message" is...
Molecular dynamics simulations were performed for multi-layer pentacene thin films using a simple model surface. Two pentacene polymorphs, low-temperature (LT) and high-temperature (HT), were compared by examining their ...
We examine the form of clusters and islands formed by oxides and halides on ionic substrates where there is an appreciable lattice mismatch between substrate and adsorbate. Structures are optimised in the static limit us...
In this paper, neutron diffraction studies are reported on the La1-xBa1+xGaO4-x/2 system in order to locate the proton sites. Difference Fourier maps suggested the presence of unfitted nuclear density (negative for H2O t...
Imogolite (Al-2(OH)(3)SiO3OH) single-walled nanotubes are simulated at the ab initio level by using an all electron Gaussian type basis set and the hybrid B3LYP functional. Full exploitation of the roto-translational sym...
Strong binding of isolated carbon dioxide (CO2) on aluminium nitride (AlN) single walled nanotubes is verified using two different functionals. Two optimized configurations corresponding to physisorption and chemisorptio...
We present the ReaxFF reactive force field methodology for modeling a gold-oxygen binary system. The force field parameters were fitted against a data set including equations of state, heats of formation and binding ener...
Indium sesquioxide is a transparent conducting oxide material widely used in photovoltaic and solid-state lighting devices. We report a study of the surface properties of the thermodynamically stable bixbyite phase of In...
Dislocations are known to influence the formation and migration of point defects in crystalline materials. We use a recently developed method for the simulation of the cores of dislocations in ionic materials to study th...