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Relativistic molecular orbital study of the optical and magnetic properties of hexachloro protactinate (iv): pacl62-
(AMERICAN INSTITUTE OF PHYSICS, 2006)
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Molecular orbital study of crystalline p-benzoquinone
(AMERICAN CHEMICAL SOCIETY, 1999)
Condensation of the highest occupied molecular orbital within the electron localization function domains
(GURU NAK DEV UNIVERSITY, 2005)
Local reactivity descriptors from degenerate frontier molecular orbitals
(2009)
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting ...