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An Evaluation Of Exchange-Correlation Functionals For The Calculations Of The Ionization Energies For Atoms And Molecules. Journal of Electron Spectroscopy and Related Phenomena 2009, 171, 18-23.
Synthesis And Structural Studies Of Amido, Hydrazido And Imido Zirconium(Iv) Complexes Incorporating A Diamido/diamine Cyclam-Based Ligand. Dalton Transactions 2009, 7494-7508.
Synthesis, Reactivity, And Dft Studies Of Tantalum Complexes Incorporating Diamido-N-Heterocyclic Carbene Ligands. Facile Endocyclic C-H Bond Activation. Journal of the American Chemical Society 2006, 128, 12531-12543.
A Six-Bowl Carceplex That Entraps Seven Guest Molecules. Journal of the American Chemical Society 2005, 127, 12363-12367.
Is Ham/3 (Hydrogenic Atoms In Molecules, Version 3) A Semiempirical Version Of Dft (Density Functional Theory) For Ionization Processes?. Journal of the Brazilian Chemical Society 2004, 15, 282-291.
Mechanisms Of Staudinger Reactions Within Density Functional Theory. J. Org. Chem. 2004, 69, 4299-4308.
Formation Of A Tris-Capsule And A Tris-Carceplex From A Cyclic Six-Bowl Assembly. Chemical Communications 2002, 1672-1673.
Interpretation Of The Kohn-Sham Orbital Energies As Approximate Vertical Ionization Potentials. Journal of Chemical Physics 2002, 116, 1760-1772.
Pw86-Pw91 Density Functional Calculation Of Vertical Ionization Potentials: Some Implications For Present-Day Functionals. International Journal of Quantum Chemistry 2001, 81, 34-52.
Crystal Structure And Thermodynamics Of Reversible Molecular Capsules. Journal of the American Chemical Society 1998, 120, 6252-6260.
Crystal Structure And Thermodynamics Of Reversible Molecular Capsules. Journal of the American Chemical Society 1998, 120, 6252-6260.
Reversible Molecular Capsules Composed Of Two Cavitands Linked Via An Assortment Of Charged-Hydrogen Bonds And Covalent Bonds. Journal of the American Chemical Society 1998, 120, 9818-9826.