169 citations · 493 across the 16 of their papers we have counts for
3 papers · 1 filter
Identification of ferrimagnetic orbitals preventing spinel degradation by charge ordering in LiMnO
Hasnain Hafiz, Kosuke Suzuki, Bernardo Barbiellini +10
Spinel LiMnO is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery…
Many-body effects in porphyrin-like transition metal complexes embedded in graphene
Andrew Allerdt, Hasnain Hafiz, Bernardo Barbiellini +2
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density m…
Engineering Three-Dimensional (3D) Out-of-Plane Graphene Edge Sites for Highly-Selective Two-Electron Oxygen Reduction Electrocatalysis
Daniel San Roman, Dilip Krishnamurthy, Raghav Garg +4
Selective two-electron oxygen reduction reaction (ORR) offers a promising route for hydrogen peroxide synthesis, and defective sp2 carbon-based materials are attractive, low-cost e…