Representative Publications
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E. R. Talaty, M. E. Zandler and E. B. Dreger "Ab Initio Potential Energy Profiles
for the Isomerization of Ten- Valence-Electron Species of Type HOX: Analysis of Anomalous
Bending Potentials", to be submitted.
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M. E. Zandler and F. D'Souza, "Structural and Electronic Properties of Beta-Pyrrole
Brominated Tetraaryl Porphyrins: Semi-empirical and Ab Initio Investigations", in
preparation.
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M. E. Zandler and F. D'Souza, "Ab Initio Hartree-Fock and Density Functional Calculations
on Metalloporphyrins and Metalloporphycenes: Effect of Metal Ion Size on Relative
Energies", in preparation.
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A. S. D. Sandanayaka, Y. Araki, O. Ito, G. R. Deviprasad, P. M. Smith, L. M. Rogers,
M. E. Zandler, F. D'Souza, "Photoinduced Electron Transfer in Fullerene Triads Bearing
Pyrene and Fluorene" Chem. Phys., 325, 452-460 (2006)
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P. A. Karr, M. E. Zandler, M. Beck, J. D. Jaeger, A. L. McCarty, P. M. Smith, F. D'Souza,
"Predicting the Site of Electron Transfer Using DFT Frontier Orbitals: Studies on
Porphyrin Attached Either to Quinone or Hydroquinone, and Quinhydrone Self-Assembled
Supramolecular Complexes", THEOCHEM , 765, 91-103 (2006)
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J. P. Hill, Y. Wakayama, W. Schmitt, T. Tsuruoka, T. Nakanishi, M. E. Zandler, A.
L. McCarty, F. D'Souza, L. R. Milgram, K. Ariga, "Regulating the Stability of 2D Crystal
Structures Using an Oxidation State-Dependent Molecular Conformation", Chem. Commun., (22) 2320-2322 (2006).
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M. E. Zandler, F. D'Souza, "The Remarkable Ability of B3LYP/3-21G(*) Calculations
to Describe Geometry, Spectral and Electrochemical Properties of Molecular and Supramolecular
Porphyrin-Fullerene Conjugates" Comptes Rendus Chimie, 9, 960-981 (2006).
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G. R. Deviprasad, P. M. Smith, M. E. Zandler, L. M. Rogers, F. D'Souza,"Fluorophores(s)
Appended Fullerene Dyads and Triads for Probing Photoinduced Energy Transfer: Syntheses,
Electronic Structure, and Fluorescence Studies", Photosynthesis Research, 87, 105-114 (2006).
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