selected publications
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academic article
- Experimental Verification of the Homoaromaticity of 1,3,5-Cycloheptatriene and Evaluation of the Aromaticity of Tropone and the Tropylium Cation by Use of the Dimethyldihydropyrene Probe. Journal of the American Chemical Society. 134:16742-16752. 2012
- Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form. Journal of Organic Chemistry. 70:3437-3449. 2005
- A DFT study of the thermal, orbital symmetry forbidden, cyclophanediene to dihydropyrene electrocyclic reaction. Predictions to improve the dimethyldihydropyrene photoswitches. Journal of the American Chemical Society. 127:16207-16214. 2005
- Thermosolvatochromism of phenol blue in polar and nonpolar solvents. Journal of Physical Chemistry A. 108:1515-1523. 2004
- Investigation of the solvatochromic electronic transitions of [Ru(NH3)(4)bipyridine](2+). Chemical Physics Letters. 312:369-375. 1999
- Theoretical study of solvent effects on the intramolecular charge transfer of a hemicyanine dye. Journal of Physical Chemistry A. 102:2739-2748. 1998
- Pyramidalized olefins: Ab initio study and X-ray structure determination of bicyclo[2.2.2]octadienes. Journal of Organic Chemistry. 63:5268-5271. 1998
- Theoretical study and X-ray structure determination of dimethyldihydropyrene. Journal of Organic Chemistry. 63:3125-3127. 1998
- Restricted CIS gradients via CPHF equations. International Journal of Quantum Chemistry. 63:1037-1049. 1997
- Ab Initio Study Of The Ground And 1st Excited State Of LiAr. International Journal of Quantum Chemistry. 53:607-615. 1995
- Excited-State Gradients Via CPHF Equations. International Journal of Quantum Chemistry. 395-410. 1995
- A Study Of The Weak Interaction In SCO/He And SCO/N2 Systems. International Journal of Quantum Chemistry. 46:623-634. 1993
- Intermolecular Ground And Excited-State Potential Energy Surfaces And Charge Transfer Spectrum Of Benzene: TCNE Electron Donor-Acceptor Complex. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 48:715-724. 1992
- Correlated Ab initio Geometry And Vibrational Spectra Of Imidazole And Its Different Forms. International Journal of Quantum Chemistry. 409-420. 1992
- Symmetry-Breaking Solvent Effects On The Electronic-Structure And Spectra Of A Series Of Triphenylmethane Dyes. Journal of the American Chemical Society. 114:2342-2348. 1992
- Theoretical-Study Of The Charge-Transfer Spectrum Of The Indene Tetracyanoethylene Electron-Donor Acceptor Complex. Journal of Physical Chemistry. 94:5748-5752. 1991
- Weak Bonds In The Topological Theory Of Atoms In Molecules. Journal of the American Chemical Society. 113:1083-1085. 1991
- Intermolecular Dynamics For Weakly Bound Donor-Acceptor Complexes. International Journal of Quantum Chemistry. 40:347-358. 1991
- 4-Isoxazolyl-1,4-Dihydropyridines - Biological, Theoretical, And Structural Studies. Journal of Medicinal Chemistry. 33:2255-2259. 1990
- Fluorescence Characteristics Of Difenzoquat. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 46:1313-1318. 1990
- Theoretical Calculations On Calcium Channel Drugs: Is Electron-Transfer Involved Mechanistically?. Chemico-Biological Interactions. 75:61-70. 1990
- Theoretical Studies Of Phenol Disubstituted Porphyrins. International Journal of Quantum Chemistry. 473-482. 1989
- Theoretical-Studies On Mechanism Of Mptp Action - Et Interference By Mpp+ (1-Methyl-4-Phenylpyridinium) With Mitochondrial Respiration Vs Oxidative Stress. Free Radical Research Communications. 14:25-32. 1989
- Electronic Structure And Spectra Of Various Spin States Of (Porphinato)Iron(III) Chloride. Journal of Physical Chemistry. 92:6188-6197. 1988
- Molecular Basis For Bleomycin Amplification Conformational And Stereoelectronic Effects In Unfused Amplifiers. Journal of Medicinal Chemistry. 31:1231-1240. 1988
- Complex Solutions To Simple Molecular Orbital Problems. International Journal of Quantum Chemistry. 549-556. 1988