Molecular Modeling of Energetic Materials:  The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field von Bunte, S. W, Sun, H

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Energetics of Cation Radical Formation at the Proximal Active Site Tryptophan of Cytochrome c Peroxidase and Ascorbate Peroxidase von Jensen, G. M, Bunte, S. W, Warshel, A, Goodin, D. B

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Density Functional and MP2 Calculations of Spin Densities of Oxidized 3-Methylindole:  Models for Tryptophan Radicals von Jensen, G. M, Goodin, D. B, Bunte, S. W

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Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals von Bunte, S.W., Jensen, G.M., McNesby, K.L., Goodin, D.B., Chabalowski, C.F., Nieminen, R.M., Suhai, S., Jalkanen, K.J.

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Temperature and concentration profiles in hydrogennitrous oxide flames von Vanderhoff, John A., Bunte, Steven W., Kotlar, Anthony J., Beyer, Richard A.

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INFRARED-ABSORPTION SPECTROSCOPY OF THE WEAKLY BONDED CO-CL2 COMPLEX von BUNTE, SW, MILLER, JB, HUANG, ZS, VERDASCO, JE, WITTIG, C, BEAUDET, RA

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NEW SYNTHESIS, CRYSTAL-STRUCTURE, AND VIBRATIONAL-SPECTRA OF TETRAMETHYLAMMONIUM AZIDE AND REACTIONS OF THE FLUORIDE ANION WITH HN3 AND OF THE AZIDE ANION WITH HF von CHRISTE, KO, WILSON, WW, BAU, R, BUNTE, SW

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A liposomal dispersion formulation of propofol: formulation, pharmacokinetics, stability, and identification of an oxidative degradant von Jensen, G. M., Ashvar, C. S., Bunte, S. W., Barzak, C. D., Bunch, T. H., Fahrner, R. L., Hu, N., Kennavane, J., Pham, H., Skenes, C., Yang, S.

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Ab initio study of the weakly bonded CO-Cl2 complex von BUNTE, S. W, CHABALOWSKI, C. F, WITTIG, C, BEAUDET, R. A

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A Pseudoatom Approach to Molecular Truncation:  Application in ab Initio MBPT Methods von Taylor, DeCarlos E, Bunte, Steven W, Runge, Keith

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Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the p... von Musah, Rabi A, Jensen, Gerard M, Bunte, Steven W, Rosenfeld, Robin J, Goodin, David B

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Variation in Strength of an Unconventional C−H to O Hydrogen Bond in an Engineered Protein Cavity von Musah, Rabi A, Jensen, Gerard M, Rosenfeld, Robin J, McRee, Duncan E, Goodin, David B, Bunte, Steven W

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Ab initio study of the weakly bonded carbonyl-chlorine molecule complex von Bunte, S. W, Chabalowski, C. F, Wittig, C, Beaudet, R. A

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Infrared absorption spectroscopy of the weakly bonded carbon monoxide-chlorine complex von Bunte, S. W, Miller, J. B, Huang, Z. S, Verdasco, J. E, Wittig, C, Beaudet, R. A

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An ab Initio QCISD Study of the Potential Energy Surface for the Reaction HNO + NO → N2O + OH von Bunte, Steven W, Rice, Betsy M, Chabalowski, Cary F

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Unique one- and two-photon absorption processes near 6000 Å in nascent CN in a flame. Direct and collision-assisted population of the B2Σ+ electronic state von GUTHRIE, J. A, BOWEN, T. S, ANDERSON, W. R, KOTLAR, A. J, BUNTE, S. W

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Measurement of Franck-Condon factors for the v'=0 progression in the B-X system of PO von ANDERSON, W. R, BUNTE, S. W, KOTLAR, A. J

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Formic Acid Investigation for the Prediction of High Explosive Detonation Properties and Performance von Baker, E L, Capellos, C, Stiel, L I, Rice, B M, Bunte, S W, Byrd, E F

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Density Functional and MP2 Calculations of Spin Densities of Oxidized 3-Methyl Indole. Models for Tryptophan Radicals von Jensen, G. M, Goodin, D. B, Bunte, S. W

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Energetics of Cation Radical Formation at the Proximal Active Site Tryptophan of Cytochrome-c-Peroxidase and Ascorbate Peroxidase von Jensen, G. M, Bunte, S. W, Warshel, A, Goodin, D. B

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