204 citations · 978 across the 32 of their papers we have counts for
4 papers · 1 filter
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
Said Hamad, Norge C. Hernandez, Alex G. Aziz +3
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecul…
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation
Sharmila N. Shirodkar, Umesh V. Waghmare, Timothy S. Fisher +1
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent ex…
First-principles study of the inversion thermodynamics and electronic structure of Fe (thio)spinels ( Cr, Mn, Co, Ni; O, S)
David Santos-Carballal, Alberto Roldan, Ricardo Grau-Crespo +1
Fe spinels, where is a transition metal and is oxygen or sulfur, are candidate materials for spin filters, one of the key devices in spintronics. We present here a…
The importance of anisotropic Coulomb interaction in LaMnO
Thomas A. Mellan, Furio Cora, Ricardo Grau-Crespo +1
In low-temperature anti-ferromagnetic LaMnO, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density…