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Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and energy decomposition analysis

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Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes
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Bond Orbitals from Chemical Valence Theory
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Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence
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Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set
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Natural population analysis
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Density functional calculations of molecular bond energies
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The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration
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Application of density functional theory to infrared absorption intensity calculations on main group molecules
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Terminal coordination of diatomic boron monofluoride to iron
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The Triple-Decker Complex [Cp*Fe(µ,η5:η5-P5)Mo(CO)3] as a Building Block in Coordination Chemistry

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