Our group applies "state-of-the-art" theoretical techniques to chemical problems of current interest to practicing inorganic, organometallic, and biological chemists. We also develop new algorithms that are especially suited to electronic structure problems in large transition metal molecules.

selected publications
Academic Articles474
  • Martinez, Z. M., Folsom, T. M., Tong, Y., Archambeau, A. K., Darensbourg, D. J., Hall, M. B., Powell, C. B., & Powell, G. L. (2022). Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms. Inorganic Chemistry. 61(1), 246-253.
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  • Yruegas, S., Tang, H., Bornovski, G. Z., Su, X., Sung, S., Hall, M. B., Nippe, M., & Martin, C. D. (2021). Nickel–Borolide Complexes and Their Complex Electronic Structure. Inorganic Chemistry. 60(21), 16160-16167.
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  • Bonde, N. J., Hall, M. B., Yang, X., Brennessel, W. W., McClendon, N. N., & Chin, R. M. (2021). Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands. Organometallics. 40(19), 3341-3350.
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  • Zhu, Y., Ehnbom, A., Fiedler, T., Shu, Y. i., Bhuvanesh, N., Hall, M. B., & Gladysz, J. A. (2021). Platinum(ii) alkyl complexes of chelating dibridgehead diphosphines P((CH2)n)3P (n = 14, 18, 22); facile cis/trans isomerizations interconverting gyroscope and parachute like adducts. Dalton Transactions. 50(36), 12457-12477.
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  • Castillo Molina, D. A., Wititsuwannakul, T., Hampel, F., Hall, M. B., & Gladysz, J. A. (2021). Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products. Chemistry – A European Journal. 27(53), 13399-13417.
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  • Ding, S., & Hall, M. B. (2016). The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes. Structure and Bonding. The Chemical Bond I. 199-248. Springer International Publishing.
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  • Tye, J. W., Darensbourg, M. Y., & Hall, M. B. (2006). The Activation of Dihydrogen. Activation of Small Molecules. 121-158. Wiley-VCH Verlag GmbH & Co. KGaA.
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  • Webster, C. E., & Hall, M. B. (2005). Forty years of Fenske-Hall molecular orbital theory. Theory and Applications of Computational Chemistry. 1143-1165. Elsevier.
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Conference Papers24
  • Zari, S. D., Mili, M., Stevi, M., Holclajtner-Antunovi, I., & Hall, M. B. (2019). Fenske-Hall Calculations on Polyoxometalate Anion. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B. 7A-B, 607-610.
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  • Hall, M. B. (2017). Intriguing aspects of non-innocent ligands in transition metal complexes. Acta Crystallographica Section A Foundations and Advances. 73(a1), a28-a28.
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  • Hsieh, C., Erdem, O. F., Harman, S. D., Singleton, M. L., Reijerse, E., Lubitz, W., ... Darensbourg, M. Y. (2012). Structural and Spectroscopic Features of Mixed Valent FeIIFeI Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase. Journal of the American Chemical Society. 134(31), 13089-13102.
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  • Tye, J. W., Darensbourg, M. Y., Hall, M. B., & Hartwig, J. F. (2008). AEI 50-Synergy between experiment and theory: Iron-catalyzed dihydrogen production and copper-catalyzed C-N bond formation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236,
  • Yang, X., & Hall, M. B. (2008). INOR 122-Carbon-hydrogen vs. carbon-halogen bond activation: A new look at an old mechanism. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236,
chaired theses and dissertations
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mailing address
Texas A&M University; Chemistry Department; 3255 TAMU
College Station, TX 77843-3255