Concepedia

Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies

Yosslen Aray, Jesús Rodríguez, Alba B. Vidal, Santiago Coll

Journal of Molecular Catalysis A Chemical · 2007 · 20 citations · 86 references

DOI

Concepts

References

86

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

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A Bond Path:  A Universal Indicator of Bonded Interactions

R. F. W. Bader · The Journal of Physical Chemistry A · 1998 · 1.7K citations

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Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

Carlo Gatti, V. R. Saunders, C. Roetti · The Journal of Chemical Physics · 1994 · 782 citations

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