Ab initio phonon dispersion curves used to check experimentally determined elastic constants of the MAX phase Ti₃SiC₂

- Kirstein, Oliver, Zhang, Jian Feng, Kisi, Erich H., Riley, D. P.

Shear stiffness in nanolaminar Ti₃SiC₂ challenges ab initio calculations

- Kisi, E. H., Zhang, J. F., Kirstein, O., Riley, D. P., Styles, M. J., Paradowska, A. M.

Optical properties of anatase and rutile titanium dioxide: ab initio calculations for pure and anion-doped material

- Hossain, Faruque M., Sheppard, Leigh, Nowotny, Janusz, Murch, Graeme E.

Ab initio calculations of the electronic structure of the ground states of HBeHe⁺ and BeHe²₂⁺

- Page, Alister J., Wilson, David J. D., von Nagy-Felsobuki, Ellak I.

Clean and metal-doped bundles of boron-carbide nanotubes: a density functional study

- Ponomarenko, O., Radny, M. W., Smith, P. V.

Small-radius clean and metal-doped boron carbide nanotubes: a density functional study

- Ponomarenko, Olena, Radny, M. W., Smith, P. V.

Ab initio calculations of the electronic structure and bonding characteristics of LaB₆

- Hossain, Faruque M., Riley, Daniel P., Murch, Graeme E.

Phosphine adsorption and dissociation on the Si(001) surface: an ab initio survey of structures

- Warschkow, O., Wilson, H. F., Marks, N. A., Schofield, S. R., Curson, N. J., Smith, P. V., Radny, M. W., McKenzie, D. R., Simmons, M. Y.