Concepedia

The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study

Mohsen Doust Mohammadi, Majid Hamzehloo

Computational and Theoretical Chemistry · 2018 · 113 citations · 55 references

Concepts

Materials ScienceChemical EngineeringAluminum NitrideExterior SurfaceEngineeringHexagonal Boron NitrideNanomaterialsNanotechnologyBoron NitrideSurface ScienceChemisorptionAdsorptionChemistryQtaim StudyCarbon Nanotubes

References

55

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

Helical microtubules of graphitic carbon

Sumio Iijima · Nature · 1991 · 42.5K citations

Materials Science, Engineering, Carbon-based Material +4

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations

Engineering, Electron Diffraction, Computational Chemistry +17

The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 12.5K citations

Engineering, Theoretical Inorganic Chemistry, System Programming +21

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.7K citations