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Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

RSC Advances · 2016 · Vol. 6(51) · pp. 45727–45747

Nidia Gabaldon Limas(New Mexico State University)Thomas A. Manz✉(New Mexico State University)

Abstract

DDEC6 atomic population analysis gives excellent performance for small and large molecules, porous solids, dense solids, solid surfaces, organometallic complexes, nanoclusters, and magnetic materials.

Advanced Chemical Physics Studies Surface Chemistry and Catalysis Metal-Organic Frameworks: Synthesis and ApplicationsRange (aeronautics)PopulationMaterials sciencePhysicsComposite materialDemography

Funding

National Science Foundation
San Diego Supercomputer Center

Citations

526

FWCI

21.35

field-weighted impact

References

113

Percentile

100%

vs. same field & year

Citations per year

Cited by

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RSC Advances · 2016 · 914 citations

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

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