A theoretical study of the electronic and optical properties of the graphite intercalation compound K(NH3)(4)C-24 by Bernasconi, L, Madden, P

Structure and short timescale ion dynamics of potassium-ammonia graphite intercalation compounds by Bernasconi, L, Madden, P

Optimally localized Wannier functions within the Vanderbilt ultrasoft pseudo-potential formalism by Bernasconi, L, Madden, P

Cation polarizability from first-principles: Sn2+ by Bernasconi, L, Wilson, M, Madden, P

A transferable interatomic potential for MgO from ab initio molecular dynamics by Aguado, A, Bernasconi, L, Madden, P

Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO by Aguado, A, Bernasconi, L, Madden, P

Ionic to molecular transition in AlCl3: an examination of the electronic structure by Bernasconi, L, Madden, P, Wilson, M

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations. by Aguado, A, Bernasconi, L, Jahn, S, Madden, P

Simulating the pyrolysis of polyazides: a mechanistic case study of the [[P(N3)6]- anion. by Domene, C, Portius, P, Fowler, P, Bernasconi, L