Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one million APT dataset ...
Synthetic magnetic resonance spectra (MRS) are mathematically generated spectra which can be used to investigate the assumptions of data analysis strategies, optimize experimental design, and as training data for the development and validation of machine l ...
The electronic structure of metallic Bi2Ir2O7 has been investigated by a combination of soft x-ray absorption spectroscopy, x-ray emission spectroscopy (XES), and resonant inelastic x-ray scattering (RIXS) in the vicinity of the oxygen K edge. The O K-edge ...
Platinum -based anticancer drugs, while potent, are associated with numerous and severe side effects. Hyperthermia therapy is an effective adjuvant in anticancer treatment, however, clinically used platinum drugs have not been optimised for combination wit ...
Combining angle-resolved photoemission spectroscopy and density functional theory calculations, we addressed the surface electronic structure of bent SrTiO 3 (STO) (001) wafers. Using a custom-made device, we observe that the low-dimensional states that em ...
Here, we report on three new triphenylamine-based enamines synthesized by condensation of an appropriate primary amine with 2,2-diphenylacetaldehyde and characterized by experimental techniques and density functional theory (DFT) computations. Experimental ...
The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...
We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a ...
