Goldene, bandstructure, graphene, Dirac cones, two-dimensional electron gas, Wigner crystallization
Metal-organic frameworks, functional groups, indole, adsorption energy, and modeling
Fe-Ga alloy, electronic structure, density functional theory, Magnetostriction
Integrated Computational-Experimental Study of Novel Graphene-Bi2S3-Mgh2 Composite Systems for Efficient Hydrogen Storage at Moderate Temperatures
Graphene, Bi2S3, Mgh2, Hydrogen Storage, Hydrogenation/Dehydrogenation, DFT
Neutron dripline, shell model, magic numbers, Isotopes, quantum theoretical, Proton
Friedel-Crafts acylation, metal triflate catalyst M(OTf)n (M=Y, In, Bi, La), Indole, reaction mechanisms, DFT calculation.
CO2 to methanol conversion, graphene, Copper clusters, Density functional theory, catalyst, Hydrogenation
Porous metallic carbon, 5-7 nanoribbons, Sodium-ion battery anode
Electrochemical nitrogen reduction, Ammonia electrosynthesis, Cr-doped ReS2, Neutral electrolyte, DFT screening, XANES/EXAFS
Gold nanotube, goldspherene, Au60, AIMD, DFT, biomedical
