WP2.6 Modelling of hydrogen in new materials

WP2.6 Modelling of hydrogen in new materials - 2010

Aguey-Zinsou, K.F.; Shevlin, S.A.; Guo Z. X. Reactive hydrogen desorption from intermixed ammonia borane and MgH₂. Submitted to J. Mater. Chem.
Catlow, C.R.A.; Guo Z.X.; Miskufova M.; Shevlin S.A.; Smith, A.G.H.; Sokol, A.A.; Walsh, A.; Wilson, D.J.; Woodley S.M. Advancements in computational studies of energy materials. Phil. Trans. R. Soc. A, 2010, 368, 3379.
Cazorla, C.; Shevlin, S.A.; Guo Z. X. First-principles study of the stability of calcium-decorated carbon nanostructures. Submitted to Phys. Rev. B.
Shevlin, S.A.; Kerkeni, B. and Guo, Z.X. Dehydrogenation Mechanisms and Thermodynamics of MNH₂BH₃ (M = Li, Na, MgH) Metal Amidoboranes as Predicted from First Principles. Submitted to Inorg. Chem