CHBC Faculty Publications

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Author: Kozlowski, Pawel M.

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TitlePublication NamePub. TypeYear
GIAO nuclear magnetic shielding tensors in free base porphyrin and in magnesium and zinc metalloporphyrinsJournal of Physical Chemistry AJournal Article1999
The unrestricted natural orbital-restricted active space method: methodology and implementationTheoretical Chemistry AccountsJournal Article1998
The inner-hydrogen migration in free base porphyrinTheoretical Chemistry AccountsJournal Article1997
Scaled quantum mechanical and experimental vibrational spectra of magnesium and zinc porphyrinsSpectrochimica Acta, Part A-Molecular and Biomolecular SpectroscopyJournal Article1997
Vibrational assignment and definite harmonic force field for porphine .2. Comparison with nonresonance Raman dataJournal of Physical ChemistryJournal Article1996
Vibrational assignment and definite harmonic force field for porphine .1. Scaled quantum mechanical results and comparison with empirical force fieldJournal of Physical ChemistryJournal Article1996
An accurate in-plane force field for porphine. A scaled quantum mechanical studyChemical Physics LettersJournal Article1995
Potential Symmetry-Breaking, Structure and Definite Vibrational Assignment for Azulene - Multiconfigurational and Density-Functional ResultsJournal of Chemical PhysicsJournal Article1995