A digitally reconstructed radiograph algorithm calculated from first principles

Ionic adsorbate structures on metal electrodes calculated from first principles

1 The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it using the co-adsorption of bromide and hydrogen ...

Optical Properties of Materials Calculated from First Principles Theory

Gpu-accelerated Digitally Reconstructed Radiographs

Intensity based two-dimensional to three-dimensional (2D3D) registration algorithms usually rely on the generation of a Digitally Reconstructed Radiograph (DRR) in each iteration of the registration algorithm. The vast majority of the computation time of such registration algorithms can be contributed to the calculations needed to produce DRRs. Since 2D-3D registration often is applied during c...

MRI Visualisation by Digitally Reconstructed Radiographs

Visualising volumetric medical images such as computed tomography and magnetic resonance imaging (MRI) on picture archiving and communication systems (PACS) clients is often achieved by image browsing in sagittal, coronal or axial views or three-dimensional (3D) rendering. This latter technique requires fine thresholding for MRI. On the other hand, computing virtual radiograph images, also refe...

First-principles calculated decomposition pathways for LiBH4 nanoclusters

We analyze thermodynamic stability and decomposition pathways of LiBH4 nanoclusters using grand-canonical free-energy minimization based on total energies and vibrational frequencies obtained from density-functional theory (DFT) calculations. We consider (LiBH4)n nanoclusters with n = 2 to 12 as reactants, while the possible products include (Li)n, (B)n, (LiB)n, (LiH)n, and Li2BnHn; off-stoichi...