Atomically detailed simulations have become an important complement to experimental studies of nanoporous materials. Large databases of crystalline porous material structures have been available for s
Structure of MAPbI 3 surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1.
This dataset contains AMS-BAND electronic structures and pEDA+NOCV data (PBE+D3(BJ) / TZ2P / small frozen cores on all but Cl / ZORA / Gamma-point ) of H2O adsorptions onto a (2×2×4) unit cell large Y
Doping MoS2 with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS2 has been previously mainly studied in the monolayer or few-layer form but can also be relev
