Concepedia

Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling

Witold Piskorz, Grzegorz Adamski, Andrzej Kotarba, Zbigniew Sojka, C. Sayag, Gérald Djéga‐Mariadassou

Catalysis Today · 2006 · 23 citations · 22 references

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22

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

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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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Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

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Charge, bond order and valence in the AB initio SCF theory

I. Mayer · Chemical Physics Letters · 1983 · 2.2K citations

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