(Abstracts listed thereafter in alphabetical order – first author)
june 29, 2019
Material properties of doped salt hydrates for thermochemical heat storage using ab-initio methods
Koen Heijmans, Ionut Tranca, Silvia Nedea, David Smeulders
DFT study of novel 3D C60polymers
J. Laranjeiraa, L. Marquesa, N. Fortunatoa, M. Melle-Francob, K. Strutyńskib and M. Barrosoc
Tin-nitrogen binary phase diagram under pressure (0-200 GPa): Emergence of novel SnxNycompositions and polynitrogen nets
Rabii Larhlimi, Busheng Wang, Hubert Valencia, Gilles Frapper
DFT modeling of CO clathrate hydrates
Claire Petuya, Ludovic Martin-Gondre, Cyrielle Metais, Françoise Damay, Arnaud Desmedt
First principles study of surface states and energies of Mg2Si surfaces
M. Ramesh, Manish K Niranjan
Theoretical investigation of pressure induced topological phase transition in TmSb
Payal Wadhwa, Shailesh Kumar, Alok Shukla, Rakesh Kumar
Infinite carbon chains sandwiched by copper monolayers: Cu2C, a novel 2D material
Busheng Wang, Gilles Frapper
Predicted two-dimensional silicon nitrides: SiN2, Si3N4, and SiN
Heng Zhang, Junjie Wang, Frédéric Guégan, Artem R. Oganov, Gilles Frapper