Dalton Transactions · 2022 · 12 citations · 55 references
Natural SciencesChemistryMaterials ScienceCrystal StructureMaterials ChemistrySolid-state ChemistryAtomic PackingCrystal ChemistryCrystal LatticeCrystalline MaterialsCrystallographyMolecular SymmetryCrystal Packing GeometryCrystal Structure PredictionCrystal Structure-property RelationshipsDense PackingHigh-pressure CrystallographyMolecular CrystalsMolecular PackingOrganic Crystals
A new all-nitrogen molecular crystal N 16 with aromatic units, high molecular symmetry, and efficient crystal packing is predicted as a promising high-energy-density material that can be obtained under high pressure.
55
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
Natural Sciences, Chemistry, Physics +17