Michael B. Hall Publications
  1. Sil, D.; Martinez, Z.; Ding, S. D.; Bhuvanesh, N.; Darensbourg, D. J.; Hall, M. B.; Darensbourg, M. Y., Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. Journal of the American Chemical Society 2018, 140 (31), 9904-9911.
  2. Peng, Q.; Wang, Z. W.; Zaric, S. D.; Brothers, E. N.; Hall, M. B., Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society 2018, 140 (11), 3929-3939.
  3. Malenov, D. P.; Janjic, G. V.; Medakovic, V. B.; Hall, M. B.; Zaric, S. D., Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). Coordination Chemistry Reviews 2018, 376, 590-590.
  4. Malenov, D. P.; Hall, M. B.; Zaric, S. D., Influence of metal ion on chelate-aryl stacking interactions. International Journal of Quantum Chemistry 2018, 118 (16).
  5. Malenov, D. P.; Antonijevic, I. S.; Hall, M. B.; Zaric, S. D., Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. Crystengcomm 2018, 20 (31), 4506-4514.
  6. Li, H. X.; Obligacion, J. V.; Chirik, P. J.; Hall, M. B., Cobalt Pincer Complexes in Catalytic C-H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes. Acs Catalysis 2018, 8 (11), 10606-10618.
  7. Harrison, D. J.; Daniels, A. L.; Guan, J.; Gabidullin, B. M.; Hall, M. B.; Baker, R. T., Nickel Fluorocarbene Metathesis with Fluoroalkenes. Angewandte Chemie-International Edition 2018, 57 (20), 5772-5776.
  8. Hall, M. B.; Guidry, J. J.; Jones, L. A., Examining the role of cultural competence in mammography adherence: Perceptions of African American residents of Harris County, Texas. Cancer Epidem Biomar 2018, 27 (7), 203-203.
  9. Guan, J.; Zaric, S. D.; Brothers, E. N.; Hall, M. B., Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes. International Journal of Quantum Chemistry 2018, 118 (9).
  10. Guan, J.; Wriglesworth, A.; Sun, X. Z.; Brothers, E. N.; Zaric, S. D.; Evans, M. E.; Jones, W. D.; Towrie, M.; Hall, M. B.; George, M. W., Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society 2018, 140 (5), 1842-1854.
  11. Ghosh, P.; Ding, S. D.; Quiroz, M.; Bhuvanesh, N.; Hsieh, C. H.; Palacios, P. M.; Pierce, B. S.; Darensbourg, M. Y.; Hall, M. B., Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N2S2-Fe(NO)(2). Chemistry-a European Journal 2018, 24 (60), 16003-16008.
  12. Burns, C. P.; Yang, X.; Wofford, J. D.; Bhuvanesh, N. S.; Hall, M. B.; Nippe, M., Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes. Angewandte Chemie-International Edition 2018, 57 (27), 8144-8148.
  13. Burns, C. P.; Yang, X.; Sung, S. Y.; Wofford, J. D.; Bhuvanesh, N. S.; Hall, M. B.; Nippe, M., Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex. Chemical Communications 2018, 54 (77), 10893-10896.
  14. Brazzolotto, D.; Wang, L. K.; Tang, H.; Gennari, M.; Queyriaux, N.; Philouze, C.; Demeshko, S.; Meyer, F.; Orio, M.; Artero, V.; Hall, M. B.; Duboc, C., Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process. Acs Catalysis 2018, 8 (11), 10658-10667.
  15. Tang, H.; Hall, M. B., Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis? Journal of the American Chemical Society 2017, 139 (49), 18065-18070.
  16. Tang, H.; Brothers, E. N.; Hall, M. B., The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes. Inorganic Chemistry 2017, 56 (1), 583-593.
  17. Szatkowskit, L.; Hall, M. B., Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen. Inorganic Chemistry 2017, 56 (16), 9653-9659.
  18. Stankovic, I. M.; Bozinovski, D. M.; Brothers, E. N.; Belic, M. R.; Hall, M. B.; Zaric, S. D., Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth & Design 2017, 17 (12), 6353-6362.
  19. Stankovic, I.; Hall, M. B.; Zaric, S.; Zaric, S. D., Construction of Amyloid PDB Files Database. Ipsi Bgd Transactions on Internet Research 2017, 13 (1).
  20. Ninkovic, D. B.; Moncho, S.; Petrovic, P. V.; Zaric, S. D.; Hall, M. B.; Brothers, E. N., Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry 2017, 56 (15), 9264-9272.
  21. Ninkovic, D. B.; Malenov, D. P.; Petrovic, P. V.; Brothers, E. N.; Niu, S. Q.; Hall, M. B.; Belic, M. R.; Zaric, S. D., Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. Chemistry-a European Journal 2017, 23 (46), 11046-11053.
  22. Malenov, D. P.; Janjic, G. V.; Medakovic, V. B.; Hall, M. B.; Zaric, S. D., Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. Coordination Chemistry Reviews 2017, 345, 318-341.
  23. Lunsford, A. M.; Goldstein, K. F.; Cohan, M. A.; Denny, J. A.; Bhuvanesh, N.; Ding, S. D.; Hall, M. B.; Darensbourg, M. Y., Comparisons of MN2S2 vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)(3)Cl complexes. Dalton Transactions 2017, 46 (16), 5175-5182.
  24. Hall, M. B.; Eden, T. M.; Bess, J. J.; Landrine, H.; Corral, I.; Guidry, J. J.; Efird, J. T., Rural Shop-Based Health Program Planning: a Formative Research Approach Among Owners. J Racial Ethn Health 2017, 4 (3), 507-514.
  25. Ghosh, P.; Ding, S. D.; Chupik, R. B.; Quiroz, M.; Hsieh, C. H.; Bhuvanesh, N.; Hall, M. B.; Darensbourg, M. Y., A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts. Chemical Science 2017, 8 (12), 8291-8300.
  26. Ding, S. D.; Ghosh, P.; Darensbourg, M. Y.; Hall, M. B., Interplay of hemilability and redox activity in models of hydrogenase active sites. Proceedings of the National Academy of Sciences of the United States of America 2017, 114 (46), E9775-E9782.
  27. Zhang, S. G.; Li, H. X.; Appel, A. M.; Hall, M. B.; Bullock, R. M., Facile P-C/C-H Bond-Cleavage Reactivity of Nickel Bis(diphosphine) Complexes. Chemistry-a European Journal 2016, 22 (28), 9493-9497.
  28. Yuan, S.; Zou, L. F.; Li, H. X.; Chen, Y. P.; Qin, J. S.; Zhang, Q.; Lu, W. G.; Hall, M. B.; Zhou, H. C., Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts. Angewandte Chemie-International Edition 2016, 55 (36), 10776-10780.
  29. Szatkowski, L.; Hall, M. B., Dehalogenation of chloroalkanes by nickel( I) porphyrin derivatives, a computational study. Dalton Transactions 2016, 45 (42), 16869-16877.
  30. Sredojevic, D. N.; Petrovic, P. V.; Janjic, G. V.; Brothers, E. N.; Hall, M. B.; Zaric, S. D., The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. Journal of Molecular Modeling 2016, 22 (1).
  31. Ninkovic, D. B.; Vojislavljevic-Vasilev, D. Z.; Medakovic, V. B.; Hall, M. B.; Brothers, E. N.; Zaric, S. D., Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. Phys Chem Chem Phys 2016, 18 (37), 25791-25795.
  32. Ninkovic, D. B.; Moncho, S.; Petrovic, P. V.; Zaric, S. D.; Hall, M. B.; Brothers, E. N., Carbon-hydrogen bond activation by a titanium neopentylidene complex. Journal of Coordination Chemistry 2016, 69 (11-13), 1759-1768.
  33. Lunsford, A. M.; Beto, C. C.; Ding, S. D.; Erdem, O. F.; Wang, N.; Bhuvanesh, N.; Hall, M. B.; Darensbourg, M. Y., Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase. Chemical Science 2016, 7 (6), 3710-3719.
  34. Ding, S. D.; Hall, M. B., The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes. Chemical Bond I: 100 Years Old and Getting Stronger 2016, 169, 199-248.
  35. Ding, S.; Ghosh, P.; Lunsford, A. M.; Wang, N.; Bhuvanesh, N.; Hall, M. B.; Darensbourg, M. Y., Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H-2 Production Electrocatalysts. Journal of the American Chemical Society 2016, 138 (39), 12920-12927.
  36. Tang, H.; Guan, J.; Hall, M. B., Understanding the Radical Nature of an Oxidized Ruthenium Tris(thiolate) Complex and Its Role in the Chemistry. Journal of the American Chemical Society 2015, 137 (50), 15616-15619.
  37. Szatkowski, L.; Hall, M. B., Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. Inorganic Chemistry 2015, 54 (13), 6380-6385.
  38. Pitts, A. L.; Hall, M. B., Carbon Hydrogen Bond Activation in Bis(2,6-dimethylbenzenethiolato)tris(trimethylphosphine)ruthenium(II): Ligand Dances and Solvent Transformations. Organometallics 2015, 34 (13), 3129-3140.
  39. Moncho, S.; Brothers, E. N.; Hall, M. B., Addition of ethylene to a pi-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. Journal of Molecular Modeling 2015, 21 (5).
  40. Liu, C. P.; Liu, T. B.; Hall, M. B., Influence of the Density Functional and Basis Set on the Relative Stabilities of Oxygenated Isomers of Diiron Models for the Active Site of [FeFe]-Hydrogenase. Journal of Chemical Theory and Computation 2015, 11 (1), 205-214.
  41. Li, H. X.; Hall, M. B., Computational Mechanistic Studies on Reactions of Transition Metal Complexes with Noninnocent Pincer Ligands: Arorriatization Dearomatization or Not. Acs Catalysis 2015, 5 (3), 1895-1913.
  42. Li, H. X.; Hall, M. B., Role of the Chemically Non-Innocent Ligand in the Catalytic Formation of Hydrogen and Carbon Dioxide from Methanol and Water with the Metal as the Spectator. Journal of the American Chemical Society 2015, 137 (38), 12330-12342.
  43. Hall, M. B.; Carter-Francique, A. R.; Lloyd, S. M.; Eden, T. M.; Zuniga, A. V.; Guidry, J. J.; Jones, L. A., Bias Within: Examining the Role of Cultural Competence Perceptions in Mammography Adherence. Sage Open 2015, 5 (1).
  44. Crouthers, D. J.; Ding, S. D.; Denny, J. A.; Bethel, R. D.; Hsieh, C. H.; Hall, M. B.; Darensbourg, M. Y., A Reduced 2Fe2S Cluster Probe of Sulfur-Hydrogen versus Sulfur-Gold Interactions. Angewandte Chemie-International Edition 2015, 54 (38), 11102-11106.
  45. Bethel, R. D.; Crouthers, D. J.; Hsieh, C. H.; Denny, J. A.; Hall, M. B.; Darensbourg, M. Y., Regioselectivity in Ligand Substitution Reactions on Diiron Complexes Governed by Nucleophilic and Electrophilic Ligand Properties. Inorganic Chemistry 2015, 54 (7), 3523-3535.
  46. Adams, R. D.; Pearl, W. C.; Wong, Y. O.; Hall, M. B.; Walensky, J. R., Host-Guest Behavior of a Heavy-Atom Heterocycle Re-4(CO)(16)(mu-SbPh2)(2)(mu-H)(2) Obtained from a Palladium-Assisted Ring Opening Dimerization of Re-2(CO)(8)(mu-SbPh2)(mu-H). Inorganic Chemistry 2015, 54 (7), 3536-3544.
  47. Zheng, D. H.; Wang, N.; Wang, M.; Ding, S. D.; Ma, C. B.; Darensbourg, M. Y.; Hall, M. B.; Sun, L. C., Intramolecular Iron-Mediated C-H Bond Heterolysis with an Assist of Pendant Base in a [FeFe]-Hydrogenase Model. Journal of the American Chemical Society 2014, 136 (48), 16817-16823.
  48. Xu, Z. G.; Hall, M. B., Computational study of the cycloaddition reactivity of the osmium silylyne. Inorganica Chimica Acta 2014, 422, 40-46.
  49. Pulukkody, R.; Kyran, S. J.; Bethel, R. D.; Hsieh, C. H.; Hall, M. B.; Darensbourg, D. J.; Darensbourg, M. Y., Carbon Monoxide Induced Reductive Elimination of Disulfide in an N-Heterocyclic Carbene (NHC)/Thiolate Dinitrosyl Iron Complex (DNIC). Journal of Biological Inorganic Chemistry 2014, 19, S419-S419.
  50. Powers, D. C.; Anderson, B. L.; Hwang, S. J.; Powers, T. M.; Perez, L. M.; Hall, M. B.; Zheng, S. L.; Chen, Y. S.; Nocera, D. G., Photocrystallographic Observation of Halide-Bridged Intermediates in Halogen Photoeliminations. Journal of the American Chemical Society 2014, 136 (43), 15346-15355.
  51. Pitts, A. L.; Wriglesworth, A.; Sun, X. Z.; Calladine, J. A.; Zaric, S. D.; George, M. W.; Hall, M. B., Carbon-Hydrogen Activation of Cycloalkanes by Cyclopentadienylcarbonylrhodium-A Lifetime Enigma. Journal of the American Chemical Society 2014, 136 (24), 8614-8625.
  52. Li, H. X.; Hall, M. B., Mechanism of the Formation of Carboxylate from Alcohols and Water Catalyzed by a Bipyridine-Based Ruthenium Complex: A Computational Study. Journal of the American Chemical Society 2014, 136 (1), 383-395.
  53. Li, H. X.; Brothers, E. N.; Hall, M. B., Computational Exploration of Alternative Catalysts for Olefin Purification: Cobalt and Copper Analogues Inspired by Nickel Bis(dithiolene) Electrocatalysis. Inorganic Chemistry 2014, 53 (18), 9679-9691.
  54. Hsieh, C. H.; Ding, S. D.; Erdem, O. F.; Crouthers, D. J.; Liu, T. B.; McCrory, C. C. L.; Lubitz, W.; Popescu, C. V.; Reibenspies, J. H.; Hall, M. B.; Darensbourg, M. Y., Redox active iron nitrosyl units in proton reduction electrocatalysis. Nature Communications 2014, 5.
  55. Darensbourg, M. Y.; Hsieh, C.; Lunsford, A. M.; Ding, S.; Reibenspies, J. H.; Hall, M. B., Resolving the Roles of Dissimilar Irons in a Proton Reduction Electrocatalyst: [(NO)Fe(N2S2)Fe(NO)(2)](+) and Its Reduced Analogue. Journal of Biological Inorganic Chemistry 2014, 19, S139-S139.
  56. Dang, L.; Ni, S. F.; Hall, M. B.; Brothers, E. N., Uptake of One and Two Molecules of 1,3-Butadiene by Platinum Bis(dithiolene): A Theoretical Study. Inorganic Chemistry 2014, 53 (18), 9692-9702.
  57. Zhou, J.; Hall, M. B., The mechanism of addition of aldehydes to germene in different solvents: A DFT study. Journal of Organometallic Chemistry 2013, 748, 8-12.
  58. Walensky, J. R.; Fafard, C. M.; Guo, C. Y.; Brammell, C. M.; Foxman, B. M.; Hall, M. B.; Ozerov, O. V., Understanding Pd-Pd Bond Length Variation in (PNP)Pd-Pd(PNP) Dimers. Inorganic Chemistry 2013, 52 (5), 2317-2322.
  59. Sredojevic, D. N.; Ninkovic, D. B.; Janjic, G. V.; Zhou, J.; Hall, M. B.; Zaric, S. D., Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies. Chemphyschem 2013, 14 (9), 1797-1800.
  60. Shibl, M. F.; Dang, L.; Raju, R. K.; Hall, M. B.; Brothers, E. N., A mechanism for the addition of ethylene to nickel bis-dithiolene. International Journal of Quantum Chemistry 2013, 113 (11), 1621-1625.
  61. Pulukkody, R.; Kyran, S. J.; Bethel, R. D.; Hsieh, C. H.; Hall, M. B.; Darensbourg, D. J.; Darensbourg, M. Y., Carbon Monoxide Induced Reductive Elimination of Disulfide in an N-Heterocyclic Carbene (NHC)/Thiolate Dinitrosyl Iron Complex (DNIC). Journal of the American Chemical Society 2013, 135 (22), 8423-8430.
  62. Pitts, A. L.; Hall, M. B., Investigating the Electronic Structure of the Atox1 Copper(I) Transfer Mechanism with Density Functional Theory. Inorganic Chemistry 2013, 52 (18), 10387-10393.
  63. Hsieh, C. H.; Brothers, S. M.; Reibenspies, J. H.; Hall, M. B.; Popescu, C. V.; Darensbourg, M. Y., Ambidentate Thiocyanate and Cyanate Ligands in Dinitrosyl Iron Complexes. Inorganic Chemistry 2013, 52 (4), 2119-2124.
  64. Hayes, P. G.; Xu, Z. G.; Beddie, C.; Keith, J. M.; Hall, M. B.; Tilley, T. D., The Osmium-Silicon Triple Bond: Synthesis, Characterization, and Reactivity of an Osmium Silylyne Complex. Journal of the American Chemical Society 2013, 135 (32), 11780-11783.
  65. DeBord, J. D.; Verkhoturov, S. V.; Perez, L. M.; North, S. W.; Hall, M. B.; Schweikert, E. A., Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions. Journal of Chemical Physics 2013, 138 (21).
  66. Dang, L.; Shibl, M. F.; Yang, X. Z.; Harrison, D. J.; Alak, A.; Lough, A. J.; Fekl, U.; Brothers, E. N.; Hall, M. B., Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex: The Reaction Mechanism Involves Reduced, Dimetallic Intermediates. Inorganic Chemistry 2013, 52 (7), 3711-3723.
  67. Salembier, H.; Mauldin, J.; Hammond, T.; Wallace, R.; Alqassab, E.; Hall, M. B.; Perez, L. M.; Chen, Y. J. A.; Turner, K. E.; Bockoven, E.; Brennessel, W.; Chin, R. M., Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand. Organometallics 2012, 31 (13), 4838-4848.
  68. Li Manni, G.; Walensky, J. R.; Kraft, S. J.; Forrest, W. P.; Perez, L. M.; Hall, M. B.; Gagliardi, L.; Bart, S. C., Computational Insights into Uranium Complexes Supported by Redox-Active alpha-Diimine Ligands. Inorganic Chemistry 2012, 51 (4), 2058-2064.
  69. Hsieh, C. H.; Erdem, O. F.; Harman, S. D.; Singleton, M. L.; Reijerse, E.; Lubitz, W.; Popescu, C. V.; Reibenspies, J. H.; Brothers, S. M.; Hall, M. B.; Darensbourg, M. Y., Structural and Spectroscopic Features of Mixed Valent (FeFeI)-Fe-II Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase. Journal of the American Chemical Society 2012, 134 (31), 13089-13102.
  70. Dang, L.; Yang, X. Z.; Zhou, J.; Brothers, E. N.; Hall, M. B., Computational Studies on Ethylene Addition to Nickel Bis(dithiolene). Journal of Physical Chemistry A 2012, 116 (1), 476-482.
  71. Dang, L.; Shibl, M. F.; Yang, X. Z.; Alak, A.; Harrison, D. J.; Fekl, U.; Brothers, E. N.; Hall, M. B., The Mechanism of Alkene Addition to a Nickel Bis(dithiolene) Complex: The Role of the Reduced Metal Complex. Journal of the American Chemical Society 2012, 134 (10), 4481-4484.
  72. Adams, R. D.; Kan, Y. W.; Zhang, Q.; Hall, M. B.; Trufan, E., Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru-3(CO)(8)(mu(3)-CMe)(mu-H)(2)(mu(3)-H)](2). Organometallics 2012, 31 (1), 50-53.
  73. Adams, R. D.; Fang, F.; Zhang, Q.; Hall, M. B.; Trufan, E., alpha-Cleavage of Phenyl Groups from GePh3 Ligands in Iridium Carbonyl Cluster Complexes. A Mechanism and Its Role in the Synthesis of Bridging Germylene Ligands. Organometallics 2012, 31 (7), 2621-2630.
  74. Travia, N. E.; Xu, Z. G.; Keith, J. M.; Ison, E. A.; Fanwick, P. E.; Hall, M. B.; Abu-Omar, M. M., Observation of Inductive Effects That Cause a Change in the Rate-Determining Step for the Conversion of Rhenium Azides to Imido Complexes. Inorganic Chemistry 2011, 50 (20), 10505-10514.
  75. Renz, A. L.; Perez, L. M.; Hall, M. B., Carbon-Bromine Bond Formation through a Nickel-Centered Spin-Crossing Mechanism. Organometallics 2011, 30 (23), 6365-6371.
  76. Liu, C. P.; Peck, J. N. T.; Wright, J. A.; Pickett, C. J.; Hall, M. B., Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe-2(mu-pdt)(CO)(4)(PMe3)(2) and Subsequent Isomerization Pathways. European Journal of Inorganic Chemistry 2011, (7), 1080-1093.
  77. Keith, J. M.; Meyerstein, D.; Hall, M. B., Computational Investigations into Hydrogen-Atom Abstraction from Rhodium Hydride Complexes by Methyl Radicals in Aqueous Solution. European Journal of Inorganic Chemistry 2011, (31), 4901-4905.
  78. Keith, J. M.; Abu-Omar, M. M.; Hall, M. B., Computational Investigation of the Concerted Dismutation of Chlorite Ion by Water-Soluble Iron Porphyrins. Inorganic Chemistry 2011, 50 (17), 7928-7930.
  79. Huang, S. H.; Wang, X. P.; Nesterov, V.; Hrovat, D. A.; Hall, M. B.; Richmond, M. G., Allyl Ligand Reactivity in Tantalum(V) Compounds: Experimental and Computational Evidence for Allyl Transfer to the Formamidinate Ligand in fac-Ta(NMe2)(3)(eta(1)-allyl)[(PrNC)-Pr-i(H)(NPr)-Pr-i] via a Metallo-Claisen Rearrangement. Organometallics 2011, 30 (21), 5832-5843.
  80. Hsieh, C. H.; Chupik, R. B.; Brothers, S. M.; Hall, M. B.; Darensbourg, M. Y., cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(mu-SR)[Fe(NO)(2)] and an unexpected, abbreviated metalloadamantyl cluster, Ni-2(mu-SR)(4)[Fe(NO)(2)](3). Dalton Transactions 2011, 40 (22), 6047-6053.
  81. Hess, J. L.; Hsieh, C. H.; Brothers, S. M.; Hall, M. B.; Darensbourg, M. Y., Self-Assembly of Dinitrosyl Iron Units into Imidazolate-Edge-Bridged Molecular Squares: Characterization Including Mossbauer Spectroscopy. Journal of the American Chemical Society 2011, 133 (50), 20426-20434.
  82. George, M. W.; Hall, M. B.; Portius, P.; Renz, A. L.; Sun, X. Z.; Towrie, M.; Yang, X. Z., Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp ' Rh(CO)(2) (Cp ' = eta(5)-C5H5 or eta(5)-C5Me5). Dalton Transactions 2011, 40 (8), 1751-1757.
  83. Brothers, S. M.; Darensbourg, M. Y.; Hall, M. B., Modeling Structures and Vibrational Frequencies for Dinitrosyl Iron Complexes (DNICs) with Density Functional Theory. Inorganic Chemistry 2011, 50 (17), 8532-8540.
  84. Adams, R. D.; Pearl, W. C.; Wong, Y. O.; Zhang, Q.; Hall, M. B.; Walensky, J. R., Tetrarhena-heterocycle from the Palladium-Catalyzed Dimerization of Re-2(CO)(8)(mu-SbPh2)(mu-H) Exhibits an Unusual Host-Guest Behavior. Journal of the American Chemical Society 2011, 133 (33), 12994-12997.
  85. Yang, X. Z.; Hall, M. B., Unexpected mu-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes. Journal of Coordination Chemistry 2010, 63 (14-16), 2846-2853.
  86. Yang, X. Z.; Hall, M. B., Mechanism of Water Splitting and Oxygen-Oxygen Bond Formation by a Mononuclear Ruthenium Complex. Journal of the American Chemical Society 2010, 132 (1), 120-130.
  87. Wei, C. S.; Jimenez-Hoyos, C. A.; Videa, M. F.; Hartwig, J. F.; Hall, M. B., Origins of the Selectivity for Borylation of Primary over Secondary C-H Bonds Catalyzed by Cp*-Rhodium Complexes. Journal of the American Chemical Society 2010, 132 (9), 3078-3091.
  88. Wang, Q. S.; Wei, C. Y.; Perez, L. M.; Rogers, W. J.; Hall, M. B.; Mannan, M. S., Thermal Decomposition Pathways of Hydroxylamine: Theoretical Investigation on the Initial Steps. Journal of Physical Chemistry A 2010, 114 (34), 9262-9269.
  89. Surawatanawong, P.; Tye, J. W.; Hall, M. B., Density Functional Theory Applied to a Difference in Pathways Taken by the Enzymes Cytochrome P450 and Superoxide Reductase: Spin States of Ferric Hydroperoxo Intermediates and Hydrogen Bonds from Water. Inorganic Chemistry 2010, 49 (1), 188-198.
  90. Surawatanawong, P.; Tye, J. W.; Darensbourg, M. Y.; Hall, M. B., Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: A density functional theory study of proton dissociation constants and electrode reduction potentials. Dalton Transactions 2010, 39 (12), 3093-3104.
  91. Surawatanawong, P.; Hall, M. B., Density Functional Study of the Thermodynamics of Hydrogen Production by Tetrairon Hexathiolate, Fe-4[MeC(CH2S)(3)](2)(CO)(8), a Hydrogenase Model. Inorganic Chemistry 2010, 49 (12), 5737-5747.
  92. Liu, T. B.; Li, B.; Popescu, C. V.; Bilko, A.; Perez, L. M.; Hall, M. B.; Darensbourg, M. Y., Analysis of a Pentacoordinate Iron Dicarbonyl as Synthetic Analogue of the Hmd or Mono-Iron Hydrogenase Active Site. Chemistry-a European Journal 2010, 16 (10), 3083-3089.
  93. Kraft, S. J.; Walensky, J.; Fanwick, P. E.; Hall, M. B.; Bart, S. C., Crystallographic Evidence of a Base-Free Uranium(IV) Terminal Oxo Species. Inorganic Chemistry 2010, 49 (17), 7620-7622.
  94. Keith, J. M.; Tomic, Z. D.; Zaric, S. D.; Hall, M. B., Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems. Journal of Molecular Catalysis a-Chemical 2010, 324 (1-2), 15-23.
  95. Keith, J. M.; Hall, M. B., Potential Hydrogen Bottleneck in Nickel-Iron Hydrogenase. Inorganic Chemistry 2010, 49 (14), 6378-6380.
  96. Huang, S. H.; Keith, J. M.; Hall, M. B.; Richmond, M. G., Ortho-Metalation Dynamics and Ligand Fluxionality in the Conversion of Os-3(CO)(10)(dppm) to HOs3(CO)(8)[mu-PhP(C6H4-mu(2),eta(1))CH2PPh2]: Experimental and DFT Evidence for the Participation of Agostic C-H and pi-Aryl Intermediates at an Intact Triosmium Cluster. Organometallics 2010, 29 (18), 4041-4057.
  97. George, M. W.; Hall, M. B.; Jina, O. S.; Portius, P.; Sun, X. Z.; Towrie, M.; Wu, H.; Yang, X. Z.; Zaric, S. D., Understanding the factors affecting the activation of alkane by Cp ' Rh(CO)(2) (Cp ' = Cp or Cp*). Proceedings of the National Academy of Sciences of the United States of America 2010, 107 (47), 20178-20183.
  98. Yang, X. Z.; Hall, M. B., Density Functional Theory Study of the Reaction Mechanism for Competitive Carbon-Hydrogen and Carbon-Halogen Bond Activations Catalyzed by Transition Metal Complexes. Journal of Physical Chemistry A 2009, 113 (10), 2152-2157.
  99. Yang, X. Z.; Hall, M. B., Density functional theory study of the mechanism for Ni(NHC)(2) catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage. Journal of Organometallic Chemistry 2009, 694 (17), 2831-2838.
  100. Yang, X. Z.; Hall, M. B., Monoiron Hydrogenase Catalysis: Hydrogen Activation with the Formation of a Dihydrogen, Fe-H delta-center dot center dot center dot H delta+-O, Bond and Methenyl-H4MPT+ Triggered Hydride Transfer. Journal of the American Chemical Society 2009, 131 (31), 10901-10908.
  101. Wu, H.; Hall, M. B., Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT. Dalton Transactions 2009, (30), 5933-5942.
  102. Wu, H.; Hall, M. B., Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system - A density functional theory study. Canadian Journal of Chemistry 2009, 87 (10), 1460-1469.
  103. Wu, H.; Hall, M. B., Kinetic C-H Oxidative Addition vs Thermodynamic C-X Oxidative Addition of Chlorobenzene by a Neutral Rh(I) System. A Density Functional Theory Study. Journal of Physical Chemistry A 2009, 113 (43), 11706-11712.
  104. Vastine, B. A.; Hall, M. B., The molecular and electronic structure of carbon-hydrogen bond activation and transition metal assisted hydrogen transfer. Coordination Chemistry Reviews 2009, 253 (7-8), 1202-1218.
  105. Liu, T. B.; Li, B.; Singleton, M. L.; Hall, M. B.; Darensbourg, M. Y., Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities. Journal of the American Chemical Society 2009, 131 (23), 8296-8307.
  106. Douglas, T. M.; Chaplin, A. B.; Weller, A. S.; Yang, X. Z.; Hall, M. B., Monomeric and Oligomeric Amine-Borane sigma-Complexes of Rhodium. Intermediates in the Catalytic Dehydrogenation of Amine-Boranes. Journal of the American Chemical Society 2009, 131 (42), 15440-15456.
  107. Adams, R. D.; Hall, M. B.; Pearl, W. C.; Yang, X. Z., Transformations and Reactions of Re-2(CO)(8)(mu-SbPh2)(mu-H) Induced by the Addition of a Platinum(tri-t-butylphosphine) Group. Inorganic Chemistry 2009, 48 (2), 652-662.
  108. Yang, X. Z.; Hall, M. B., The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation. Journal of the American Chemical Society 2008, 130 (6), 1798-+.
  109. Yang, X. Z.; Hall, M. B., Trigger Mechanism for the Catalytic Hydrogen Activation by Monoiron (Iron-Sulfur Cluster-Free) Hydrogenase. Journal of the American Chemical Society 2008, 130 (43), 14036-+.
  110. Wu, H.; Hall, M. B., Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity? Comptes Rendus Chimie 2008, 11 (8), 790-804.
  111. Wu, H.; Hall, M. B., A New Mechanism for the Conversion of Transition Metal Azides to Imido Complexes. Journal of the American Chemical Society 2008, 130 (49), 16452-+.
  112. Vastine, B. A.; Hall, M. B., Density functional theory investigation into the mechanism for eta(2)-alkyne to vinylidene isomerization by the addition of phenylacetylene to [(eta(3)-C(3)H(5))Rh(PiPr(3))(2)]. Organometallics 2008, 27 (17), 4325-4333.
  113. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B., Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy. Inorganic Chemistry 2008, 47 (7), 2380-2388.
  114. Thomas, C. M.; Liu, T. B.; Hall, M. B.; Darensbourg, M. Y., Regioselective (CO)-C-12/(CO)-C-13 exchange activity of a mixed-valent Fe(II) Fe(I) model of the H-ox state of [FeFe]-hydrogenase. Chemical Communications 2008, (13), 1563-1565.
  115. Thomas, C. M.; Liu, T. B.; Hall, M. B.; Darensbourg, M. Y., Series of mixed valent Fe(II)Fe(I) complexes that model the H-ox state of [FeFe]hydrogenase: Redox properties, density-functional theory investigation, and reactivities with extrinsic CO. Inorganic Chemistry 2008, 47 (15), 7009-7024.
  116. Surawatanawong, P.; Hall, M. B., Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and "Ligand-Free" Palladium Intermediates. Organometallics 2008, 27 (23), 6222-6232.
  117. Surawatanawong, P.; Fan, Y.; Hall, M. B., Density functional study of the complete pathway for the Heck reaction with palladium diphosphines. Journal of Organometallic Chemistry 2008, 693 (8-9), 1552-1563.
  118. Perez, L. M.; Webster, C. E.; Low, A. A.; Hall, M. B., Theoretical study of the biologically important dioxo diiron diamond core structures. Theoretical Chemistry Accounts 2008, 120 (4-6), 467-478.
  119. Malkov, S. N.; Zivkovic, M. V.; Beljanski, M. V.; Hall, M. B.; Zaric, S. D., A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure. Journal of Molecular Modeling 2008, 14 (8), 769-775.
  120. Blake, A. J.; George, M. W.; Hall, M. B.; McMaster, J.; Portius, P.; Sun, X. Z.; Towrie, M.; Webster, C. E.; Wilson, C.; Zaric, S. D., Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations. Organometallics 2008, 27 (2), 189-201.
  121. Bengali, A. A.; Hall, M. B.; Wu, H., Linkage Isomerization Reactions of M(CO)(2)L Complexes (M = (eta(5)-C5H5)Mn, (eta(5)-C5H5)Re, or (eta(6)-C6H6)Cr; L=2,3-Dihydrofuran): A Step-Scan FTIR and DFT Study. Organometallics 2008, 27 (22), 5826-5829.
  122. Adams, R. D.; Boswell, E. M.; Hall, M. B.; Yang, X. Z., Activation of hydrogen and related small molecules by the unsaturated cluster complex PtOs3(CO)(7)(PBu3t)(mu-PBu2t)(mu 4-CHCMeCH). Organometallics 2008, 27 (19), 4938-4947.
  123. Adams, R. D.; Boswell, E. M.; Captain, B.; Miao, S.; Beddie, C.; Webster, C. E.; Hall, M. B.; Dalal, N. S.; Kaur, N.; Zipse, D., Disulfido iron-manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)(7)(mu(3)-S-2)(2). Journal of Organometallic Chemistry 2008, 693 (16), 2732-2738.
  124. Yang, X. Z.; Hall, M. B., An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. Journal of the American Chemical Society 2007, 129 (6), 1560-1567.
  125. Vastine, B. A.; Hall, M. B., Carbon-hydrogen bond activation: Two, three, or more mechanisms? Journal of the American Chemical Society 2007, 129 (40), 12068-+.
  126. Thomas, C. M.; Rudiger, O.; Liu, T.; Carson, C. E.; Hall, M. B.; Darensbourg, M. Y., Synthesis of carboxylic acid-modified [FeFe]-hydrogenase model complexes amenable to surface immobilization. Organometallics 2007, 26 (16), 3976-3984.
  127. Thomas, C. M.; Darensbourg, M. Y.; Hall, M. B., Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state. Journal of Inorganic Biochemistry 2007, 101 (11-12), 1752-1757.
  128. Siegbahn, P. E. M.; Tye, J. W.; Hall, M. B., Computational studies of [NiFe] and [FeFe] hydrogenases. Chemical Reviews 2007, 107 (10), 4414-4435.
  129. Pardo, A.; De Lacey, A. L.; Fernandez, V. M.; Fan, Y. B.; Hall, M. B., Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory. Journal of Biological Inorganic Chemistry 2007, 12 (6), 751-760.
  130. Niu, S. Q.; Derecskei-Kovacs, A.; Hall, M. B., A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study. Journal of Organometallic Chemistry 2007, 692 (21), 4760-4767.
  131. Borg, S. J.; Tye, J. W.; Hall, M. B.; Best, S. P., Assignment of molecular structures to the electrochemical reduction products of diiron compounds related to [Fe-Fe] hydrogenase: A combined experimental and density functional theory study. Inorganic Chemistry 2007, 46 (2), 384-394.
  132. Adams, R. D.; Captain, B.; Smith, M. D.; Beddie, C.; Hall, M. B., Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity. Journal of the American Chemical Society 2007, 129 (18), 5981-5991.
  133. Adams, R. D.; Captain, B.; Hall, M. B.; Trufan, E.; Yang, X. Z., Synthesis, characterization, and electronic structures of a series of two-dimensional trimetallic cluster complexes, Ru-3(CO)(9)(mu-SnPh2)(3)[Pt(PBu3t)](x),x=0-3. Journal of the American Chemical Society 2007, 129 (40), 12328-12340.
  134. Adams, R. D.; Captain, B.; Beddie, C.; Hall, M. B., Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex. Journal of the American Chemical Society 2007, 129 (4), 986-1000.
  135. Zaric, S. D.; Milcic, M.; Stevic, M.; Holclajtner-Antunovic, I.; Hall, M. B., Fenske-Hall calculations on polyoxometalate anion. Recent Progress in Computational Sciences and Engineering, Vols 7a and 7b 2006, 7a-B, 607-+.
  136. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B., De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase. Inorganic Chemistry 2006, 45 (4), 1552-1559.
  137. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B., Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron-iron hydrogenase enzyme active site. Journal of Computational Chemistry 2006, 27 (12), 1454-1462.
  138. Tye, J. W.; Darensbourg, M. Y.; Hall, M. B., The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity. Journal of Molecular Structure-Theochem 2006, 771 (1-3), 123-128.
  139. Spencer, L. P.; Beddie, C.; Hall, M. B.; Fryzuk, M. D., Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation. Journal of the American Chemical Society 2006, 128 (38), 12531-12543.
  140. Pardo, A.; De Lacey, A. L.; Fernandez, V. M.; Fan, H. J.; Fan, Y. B.; Hall, M. B., Density functional study of the catalytic cycle of nickel-iron [NiFe] hydrogenases and the involvement of high-spin nickel(II). Journal of Biological Inorganic Chemistry 2006, 11 (3), 286-306.
  141. Niu, S. Q.; Thomson, L.; Li, S. H.; Cao, Z. X.; Fan, H. J.; Fan, Y. B.; Pardo, A.; Hall, M. B., Modelling metalloenzymes: Nickel-iron and Di-iron hydrogenases. Recent Progress in Computational Sciences and Engineering, Vols 7a and 7b 2006, 7a-B, 1295-1295.
  142. Kail, B. W.; Perez, L. M.; D Zaric, S.; Millar, A. J.; Young, C. G.; Hall, M. B.; Basu, P., Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes. Chemistry-a European Journal 2006, 12 (28), 7501-7509.
  143. Hayes, P. G.; Beddie, C.; Hall, M. B.; Waterman, R.; Tilley, T. D., Hydrogen-substituted osmium silylene complexes: Effect of charge localization on catalytic hydrosilation. Journal of the American Chemical Society 2006, 128 (2), 428-429.
  144. Beddie, C.; Hall, M. B., Do B3LYP and CCSD(T) predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation. Journal of Physical Chemistry A 2006, 110 (4), 1416-1425.
  145. Webster, C. E.; Hall, M. B., Forty years of Fenske-Hall molecular orbital theory. Theory and Applications of Computational Chemistry: The First Forty Years 2005, 1143-1165.
  146. Webster, C. E.; Gross, C. L.; Young, D. M.; Girolami, G. S.; Schultz, A. J.; Hall, M. B.; Eckert, J., Electronic and steric effects on molecular dihydrogen activation in [Cp*OsH4(L)](+) (L = PPh3, AsPh3, and PCy3). Journal of the American Chemical Society 2005, 127 (43), 15091-15101.
  147. Tye, J. W.; Lee, J.; Wang, H. W.; Mejia-Rodriguez, R.; Reibenspies, J. H.; Hall, M. B.; Darensbourg, M. Y., Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound. Inorganic Chemistry 2005, 44 (16), 5550-5552.
  148. Tye, J. W.; Hall, M. B.; Darensbourg, M. Y., Better than platinum? Fuel cells energized by enzymes. Proceedings of the National Academy of Sciences of the United States of America 2005, 102 (47), 16911-16912.
  149. Hartwig, J. F.; Cook, K. S.; Hapke, M.; Incarvito, C. D.; Fan, Y. B.; Webster, C. E.; Hall, M. B., Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes. Journal of the American Chemical Society 2005, 127 (8), 2538-2552.
  150. Georgakaki, I. P.; Thomson, L. M.; Lyon, E. J.; Hall, M. B.; Darensbourg, M. Y., Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site (vol 238, pg 255, 2003). Coordination Chemistry Reviews 2005, 249 (9-10), 1133-1133.
  151. Fan, Y. B.; Hall, M. B., The competition between allene and butadiene in the carbon-hydrogen bond activation initiated by a tungsten allyl complex: A DFT study. Organometallics 2005, 24 (16), 3827-3835.
  152. Cui, X. H.; Fan, Y. B.; Hall, M. B.; Burgess, K., Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes. Chemistry-a European Journal 2005, 11 (23), 6859-6868.
  153. Beddie, C.; Webster, C. E.; Hall, M. B., Urea decomposition facilitated by a urease model complex: a theoretical investigation. Dalton Transactions 2005, (21), 3542-3551.
  154. Adams, R. D.; Captain, B.; Hall, M. B.; Smith, J. L.; Webster, C. E., High nuclearity iridium-platinum clusters: Synthesis, structures, bonding, and reactivity. Journal of the American Chemical Society 2005, 127 (3), 1007-1014.
  155. Zampella, G.; Kravitz, J. Y.; Webster, C. E.; Fantucci, P.; Hall, M. B.; Carlson, H. A.; Pecoraro, V. L.; De Gioia, L., Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase. Inorganic Chemistry 2004, 43 (14), 4127-4136.
  156. Webster, C. E.; Darensbourg, M. Y.; Lindahl, P. A.; Hall, M. B., Structures and energetics of models for the active site of acetyl-coenzyme a synthase: Role of distal and proximal metals in catalysis. Journal of the American Chemical Society 2004, 126 (11), 3410-3411.
  157. Wang, H. D.; Webster, C. E.; Perez, L. M.; Hall, M. B.; Gabbai, F. P., Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: Formation of a cation containing a C-F -> C bridge. Journal of the American Chemical Society 2004, 126 (26), 8189-8196.
  158. Tye, J. W.; Hall, M. B.; Georgakaki, I. P.; Darensbourg, M. Y., Synergy between theory and experiment as applied to H/D exchange activity assays in [Fe]H(2)ase active site models. Adv Inorg Chem 2004, 56, 1-26.
  159. Fan, Y. B.; Cui, X. H.; Burgess, K.; Hall, M. B., Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes. Journal of the American Chemical Society 2004, 126 (51), 16688-16689.
  160. Fan, Y.; Hall, M. B., Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism. Chemistry-a European Journal 2004, 10 (7), 1805-1814.
  161. Cotton, F. A.; Donahue, J. P.; Hall, M. B.; Murillo, C. A.; Villagran, D., Reaction products of W(CO)6 with formamidines; Electronic structure of a W-2(mu-CO)(2) core with unsymmetric bridging carbonyls. Inorganic Chemistry 2004, 43 (22), 6954-6964.
  162. Cook, K. S.; Incarvito, C. D.; Webster, C. E.; Fan, Y. B.; Hall, M. B.; Hartwig, J. F., Rhodium silyl boryl hydride complexes: Comparison of bonding and the rates of elimination of borane, silane, and dihydrogen. Angewandte Chemie-International Edition 2004, 43 (41), 5474-5477.
  163. Beddie, C.; Hall, M. B., A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: Evidence to support an exciting new mechanistic proposal. Journal of the American Chemical Society 2004, 126 (42), 13564-13565.
  164. Adams, R. D.; Miao, S.; Smith, M. D.; Farach, H.; Webster, C. E.; Manson, J.; Hall, M. B., Nickel-manganese sulfido carbonyl cluster complexes. Synthesis, structure, and properties of the unusual paramagnetic complexes Cp2Ni2Mn(CO)(3)(mu 3-E)(2), E = S, Se. Inorganic Chemistry 2004, 43 (8), 2515-2525.
  165. Adams, R. D.; Captain, B.; Smith, J. L.; Hall, M. B.; Beddie, C. L.; Webster, C. E., Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes. Inorganic Chemistry 2004, 43 (24), 7576-7578.
  166. Adams, R. D.; Captain, B.; Fu, W.; Hall, M. B.; Smith, M. D.; Webster, C. E., Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: Synthesis, structures, and bonding. Inorganic Chemistry 2004, 43 (13), 3921-3929.
  167. Adams, R. D.; Captain, B.; Fu, W.; Hall, M. B.; Manson, J.; Smith, M. D.; Webster, C. E., Bimetallic cluster complexes: The synthesis, structures, and bonding of ruthenium carbonyl cluster complexes containing palladium and platinum with the bulky tri-tert-butyl-phosphine ligand. Journal of the American Chemical Society 2004, 126 (16), 5253-5267.
  168. Webster, C. E.; Hall, M. B., De Novo design in organometallic chemistry: stabilizing iridium(V). Coordination Chemistry Reviews 2003, 238, 315-331.
  169. Webster, C. E.; Fan, Y. B.; Hall, M. B.; Kunz, D.; Hartwig, J. F., Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation. Journal of the American Chemical Society 2003, 125 (4), 858-859.
  170. Saraf, S. R.; Rogers, W. J.; Mannan, M. S.; Hall, M. B.; Thomson, L. M., Theoretical thermochemistry: Ab initio heat of formation for hydroxylamine. Journal of Physical Chemistry A 2003, 107 (8), 1077-1081.
  171. Peterson, K. A.; Li, Y. M.; Francisco, J. S.; Zou, P.; Webster, C. E.; Perez, L. M.; Hall, M. B.; North, S. W., The role of triplet states in the long wavelength absorption region of bromine nitrate. Journal of Chemical Physics 2003, 119 (15), 7864-7870.
  172. Hall, M. B.; Fan, H. J., Density functional studies of iridium catalyzed alkane dehydrogenation. Adv Inorg Chem 2003, 54, 321-349.
  173. Georgakaki, I. P.; Thomson, L. M.; Lyon, E. J.; Hall, M. B.; Darensbourg, M. Y., Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site. Coordination Chemistry Reviews 2003, 238, 255-266.
  174. Webster, C. E.; Hall, M. B., Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes. Inorganica Chimica Acta 2002, 330, 268-282.
  175. Webster, C. E.; Hall, M. B., Factors affecting the structure of substituted tris(pryazolyl) borate rhodium dicarbonyl complexes (vol 330, pg 268, 2002). Inorganica Chimica Acta 2002, 336, 168-168.
  176. Fan, Y. B.; Hall, M. B., How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: Predictions by density functional theory. Journal of the American Chemical Society 2002, 124 (41), 12076-12077.
  177. Fan, Y.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. Part 21. Carbon-hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl. J Chem Soc Dalton 2002, (5), 713-718.
  178. Fan, H. J.; Hall, M. B., High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase. Journal of the American Chemical Society 2002, 124 (3), 394-395.
  179. Fan, H. J.; Hall, M. B., Density functional studies of catalytic alkane dehydrogenation by an iridium pincer complex with and without a hydrogen acceptor. Journal of Molecular Catalysis a-Chemical 2002, 189 (1), 111-118.
  180. Eckert, J.; Webster, C. E.; Hall, M. B.; Albinati, A.; Venanzi, L. M., The vibrational spectrum of Tp(3,5-Me)RhH(2)(H-2): a computational and inelastic neutron scattering study. Inorganica Chimica Acta 2002, 330, 240-249.
  181. DeLacey, A. L.; Stadler, C.; Fernandez, V. M.; Hatchikian, E. C.; Fan, H. J.; Li, S. H.; Hall, M. B., IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry 2002, 7 (3), 318-326.
  182. Webster, C. E.; Singleton, D. A.; Szymanski, M. J.; Hall, M. B.; Zhao, C. Y.; Jia, G. C.; Lin, Z. Y., Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C-3 upsilon capped octahedron. Journal of the American Chemical Society 2001, 123 (40), 9822-9829.
  183. Webster, C. E.; Hall, M. B., The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase. Journal of the American Chemical Society 2001, 123 (24), 5820-5821.
  184. Webster, C. E.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 20. Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes. Organometallics 2001, 20 (26), 5606-5613.
  185. Thomson, L. M.; Hall, M. B., A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: A molybdenum oxotransferase analogue. Journal of the American Chemical Society 2001, 123 (17), 3995-4002.
  186. Li, S. H.; Hall, M. B., Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory. Inorganic Chemistry 2001, 40 (1), 18-24.
  187. Li, S. H.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex. Organometallics 2001, 20 (11), 2153-2160.
  188. Hall, M. B.; Webster, C. E., The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase. Journal of Inorganic Biochemistry 2001, 86 (1), 246-246.
  189. Hall, M. B.; Cao, Z. X.; Fan, H. J.; Li, S. H.; Niu, S. Q.; Thomson, L., Theoretical studies on the reaction mechanisms of the nickel-iron and iron only hydrogenases. Journal of Inorganic Biochemistry 2001, 86 (1), 245-245.
  190. Haenel, M. W.; Oevers, S.; Angermund, K.; Kaska, W. C.; Fan, H. J.; Hall, M. B., Thermally stable homogeneous catalysts for alkane dehydrogenation. Angewandte Chemie-International Edition 2001, 40 (19), 3596-+.
  191. Fan, H. J.; Hall, M. B., Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry 2001, 6 (4), 467-473.
  192. Fan, H. J.; Hall, M. B., A capable bridging ligand for Fe-only hydrogenase: Density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen. Journal of the American Chemical Society 2001, 123 (16), 3828-3829.
  193. Fan, H. J.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 19. Substitution reaction in cyclopentadienyl metal dicarbonyls. Organometallics 2001, 20 (26), 5724-5730.
  194. Cao, Z. X.; Hall, M. B., Modeling the active sites in metalloenzymes. 3. Density functional calculations on models for [Fe]-hydrogenase: Structures and vibrational frequencies of the observed redox forms and the reaction mechanism at the diiron active center. Journal of the American Chemical Society 2001, 123 (16), 3734-3742.
  195. Bluhm, B. K.; Shields, S. J.; Bayse, C. A.; Hall, M. B.; Russell, D. H., Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study. Int J Mass Spectrom 2001, 204 (1-3), 31-46.
  196. Thomson, L. M.; Hall, M. B., Theoretical study of the thermal decomposition of N,N '-diacyl-N,N '-dialkoxyhydrazines: A comparison of HF, MP2, and DFT. Journal of Physical Chemistry A 2000, 104 (26), 6247-6252.
  197. Niu, S. Q.; Hall, M. B., Theoretical studies on reactions of transition-metal complexes. Chemical Reviews 2000, 100 (2), 353-405.
  198. Low, A. A.; Hall, M. B., Benzene chromium tricarbonyl revisited: Theoretical study of the structure and dynamics of (eta(6)-C(6)H(6))Cr(CO)(3). International Journal of Quantum Chemistry 2000, 77 (1), 152-160.
  199. Li, S. H.; Hall, M. B.; Eckert, J.; Jensen, C. M.; Albinati, A., Transition metal polyhydride complexes. 10. Intramolecular hydrogen exchange in the octahedral iridium(III) dihydrogen dihydride complexes IrXH(2)(eta(2)-H(2))(PR(3))(2) (X = Cl, Br, I). Journal of the American Chemical Society 2000, 122 (12), 2903-2910.
  200. Li, G. M.; Niu, S.; Segi, M.; Tanaka, K.; Nakajima, T.; Zingaro, R. A.; Reibenspies, J. H.; Hall, M. B., On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction. J Org Chem 2000, 65 (20), 6601-6612.
  201. Hall, M. B., Perspective on "The spectra and electronic structure of the tetrahedral ions MnO4-, CrO4-, and ClO4-" - Wolfsberg M, Helmholz L (1952) J Chem Phys 20 : 837-843. Theoretical Chemistry Accounts 2000, 103 (3-4), 221-224.
  202. Cao, Z. X.; Niu, S. Q.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 16. Oxidative promotion of the migratory insertion of carbon monoxide in cyclopentadienylmethyldicarbonyliron (II). Journal of Physical Chemistry A 2000, 104 (31), 7324-7332.
  203. Cao, Z. X.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 17. Unprecedented C-C bond activation at rhodium(I) and iridium(I). Organometallics 2000, 19 (17), 3338-3346.
  204. Niu, S. Q.; Thomson, L. M.; Hall, M. B., Theoretical characterization, of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas. Journal of the American Chemical Society 1999, 121 (16), 4000-4007.
  205. Niu, S. Q.; Hall, M. B., Theoretical studies of inorganic and-organometallic reaction mechanisms. 15. Catalytic alkane dehydrogenation by iridium(III) complexes. Journal of the American Chemical Society 1999, 121 (16), 3992-3999.
  206. Miller, T. F.; Hall, M. B., Structural and bonding trends in platinum-carbon clusters. Journal of the American Chemical Society 1999, 121 (32), 7389-7396.
  207. Li, S. H.; Hall, M. B., Transition metal polyhydride complexes. 11. mechanistic studies of the cis to trans isomerization of the iridium(III) dihydride Ir(H)(2)(CO)L (L = C6H3(CH2P(H)(2))(2)). Organometallics 1999, 18 (26), 5682-5687.
  208. Li, G. M.; Niu, S. Q.; Segi, M.; Zingaro, R. A.; Yamamoto, H.; Watanabe, K.; Nakajima, T.; Hall, M. B., [4+2] dimerization and cycloaddition reactions of alpha,beta-unsaturated selenoaldehydes and selenoketones. J Org Chem 1999, 64 (5), 1565-1575.
  209. Hall, M. B.; Thomson, L. M., Theoretical study of biologically important diiron diamond core compounds. Journal of Inorganic Biochemistry 1999, 74 (1-4), 314-314.
  210. Hall, M. B.; Niu, S. Q.; Thomson, L., Theoretical characterization of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas. Journal of Inorganic Biochemistry 1999, 74 (1-4), 152-152.
  211. Hall, M. B.; Niu, S. Q.; Reibenspies, J. H., On the origin of apparently short carbon-carbon double bonds in transition-metal vinyl complexes. Polyhedron 1999, 18 (12), 1717-1724.
  212. Bayse, C. A.; Hall, M. B., Prediction of the geometries of simple transition metal polyhydride complexes by symmetry analysis. Journal of the American Chemical Society 1999, 121 (6), 1348-1358.
  213. Zaric, S.; Hall, M. B., Prediction of the reactive intermediates in alkane activation by tris(pyrazolyl borate)rhodium carbonyl. Journal of Physical Chemistry A 1998, 102 (11), 1963-1964.
  214. Strout, D. L.; Miller, T. F.; Hall, M. B., Structure and stability of palladium-carbon cations. Journal of Physical Chemistry A 1998, 102 (31), 6307-6310.
  215. Strout, D. L.; Hall, M. B., Structure and stability of lanthanum-carbon cations. Journal of Physical Chemistry A 1998, 102 (3), 641-645.
  216. Niu, S. Q.; Zaric, S.; Bayse, C. A.; Strout, D. L.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms. 14. beta-hydrogen transfer and alkene/alkyne insertion at a cationic iridium center. Organometallics 1998, 17 (23), 5139-5147.
  217. Niu, S. Q.; Hall, M. B., Inter- and intramolecular C-H activation by a cationic iridium(III) center via oxidative-addition reductive-elimination and sigma-bond metathesis pathways. Journal of the American Chemical Society 1998, 120 (24), 6169-6170.
  218. Miller, T. F.; Strout, D. L.; Hall, M. B., Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine. Organometallics 1998, 17 (19), 4164-4168.
  219. Bayse, C. A.; Hall, M. B.; Pleune, B.; Poli, R., Experimental and theoretical studies of nonclassical d(0) cyclopentadienyl polyhydride complexes of molybdenum and tungsten. Organometallics 1998, 17 (19), 4309-4315.
  220. Bayse, C. A.; Hall, M. B., Transition metal polyhydride complexes. 9. The effect of ligand sigma- and pi-bonding on the H-Ta-H bond angle in six-coordinate tantalum(V) dihydride complexes. Organometallics 1998, 17 (22), 4861-4868.
  221. Zaric, S.; Hall, M. B., Ab initio calculations of the geometries and bonding energies of alkane and fluoroalkane complexes with tungsten pentacarbonyl. Journal of Physical Chemistry A 1997, 101 (25), 4646-4652.
  222. Zaric, S.; Couty, M.; Hall, M. B., Ab initio calculations of the geometry and vibrational frequencies of the triplet state of tungsten pentacarbonyl amine: A model for the unification of the preresonance Raman and the time-resolved infrared experiments. Journal of the American Chemical Society 1997, 119 (12), 2885-2888.
  223. Thomas, J. L. C.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms .12. Intramolecular carbon-hydrogen bond activation in (butenyl)manganese tricarbonyl. Organometallics 1997, 16 (11), 2318-2324.
  224. Thomas, J. L. C.; Bauschlicher, C. W.; Hall, M. B., Binding of nitric oxide to first-transition-row metal cations: An ab initio study. Journal of Physical Chemistry A 1997, 101 (45), 8530-8539.
  225. Niu, S. Q.; Hall, M. B., Comparison of Hartree-Fock, density functional, Moller-Plesset perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond. Journal of Physical Chemistry A 1997, 101 (7), 1360-1365.
  226. Niu, S. Q.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms .11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds. Journal of the American Chemical Society 1997, 119 (13), 3077-3086.
  227. JimenezCatano, R.; Niu, S. Q.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms .10. Reversal in stability of rhodium and iridium eta(2)-ethene and hydridovinyl complexes. Organometallics 1997, 16 (9), 1962-1968.
  228. Couty, M.; Hall, M. B., Generalized molecular orbital theory .2. Journal of Physical Chemistry A 1997, 101 (37), 6936-6944.
  229. Couty, M.; Bayse, C. A.; Hall, M. B., Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method. Theoretical Chemistry Accounts 1997, 97 (1-4), 96-109.
  230. Bayse, C. A.; Hall, M. B., Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal polyhydride complexes. Inorganica Chimica Acta 1997, 259 (1-2), 179-184.
  231. Abugideiri, F.; Fettinger, J. C.; Pleune, B.; Poli, R.; Bayse, C. A.; Hall, M. B., Synthesis, structure, and hydride-deuteride exchange studies of CpMoH(3)(PMe(2)Ph)(2) and theoretical studies of the CpMoH(3)(PMe(3))(2) model system. Organometallics 1997, 16 (6), 1179-1185.
  232. Strout, D. L.; Zaric, S.; Niu, S. Q.; Hall, M. B., Methane metathesis at a Cationic Iridium Center. Journal of the American Chemical Society 1996, 118 (25), 6068-6069.
  233. Strout, D. L.; Hall, M. B., Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable. J Phys Chem-Us 1996, 100 (46), 18007-18009.
  234. Pietsch, M. A.; Hall, M. B., Theoretical studies on models for the oxo-transfer reaction of dioxomolybdenum enzymes. Inorganic Chemistry 1996, 35 (5), 1273-1278.
  235. JimenezCatano, R.; Hall, M. B., Theoretical studies of inorganic and organometallic reaction mechanisms .9. Intermolecular versus intramolecular carbon-hydrogen bond activation in zirconium, rhodium, and iridium complexes. Organometallics 1996, 15 (7), 1889-1897.
  236. Couty, M.; Hall, M. B., Basis sets for transition metals: Optimized outer p functions. Journal of Computational Chemistry 1996, 17 (11), 1359-1370.
  237. Couty, M.; Bayse, C. A.; JimenezCatano, R.; Hall, M. B., Controversial exothermicity of the oxidative addition of methane to (cyclopentadienyl)rhodium carbonyl. J Phys Chem-Us 1996, 100 (33), 13976-13978.
  238. Bayse, C. A.; Couty, M.; Hall, M. B., Transition metal polyhydride complexes .8. Pentahydrido(cyclopentadienyl)osmium(VI). Journal of the American Chemical Society 1996, 118 (37), 8916-8919.
  239. Taylor, D. K.; Bytheway, I.; Barton, D. H. R.; Bayse, C. A.; Hall, M. B., Toward the Generation of No in Biological-Systems - Theoretical-Studies of the N2o2 Grouping. J Org Chem 1995, 60 (2), 435-444.
  240. Pietsch, M. A.; Couty, M.; Hall, M. B., Comparison of Moller-Plesset Perturbation-Methods, Complete Active Space Self-Consistent-Field Theory, and a New Generalized Molecular-Orbital Method for Oxygen-Atom Transfer from a Molybdenum Complex to a Phosphine. J Phys Chem-Us 1995, 99 (44), 16315-16319.
  241. Dealmeida, M. V.; Barton, D. H. R.; Bytheway, I.; Ferreira, J. A.; Hall, M. B.; Liu, W. S.; Taylor, D. K.; Thomson, L., Preparation and Thermal-Decomposition of N,N'-Diacyl-N,N'-Dialkoxyhydrazines - Synthetic Applications and Mechanistic Insights. Journal of the American Chemical Society 1995, 117 (17), 4870-4874.
  242. Bytheway, I.; Hall, M. B., Electronic-Structures of Peroxonickel(Ii) Bis(Isocyanide) Complexes. Inorganic Chemistry 1995, 34 (14), 3741-3746.
  243. Pietsch, M. A.; Hall, M. B., Donor-Acceptor (Push-Pull) Ethanes - Possible Bond-Stretch Isomers of 1,1,1-Triamino-2,2,2-Tricyanoethane and 1,1,1-Triamino-2,2,2-Trinitroethane. J Phys Chem-Us 1994, 98 (44), 11373-11378.
  244. Lin, Z. Y.; Hall, M. B.; Guest, M. F.; Sherwood, P., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .8. Hydrogen-Exchange in the Beta-Agostic Ethylene Complex of Cyclopentadienyl Rhodium. Journal of Organometallic Chemistry 1994, 478 (1-2), 197-203.
  245. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .7. Classical and Nonclassical Structures of [Reh4(Co)(Pr(3))(3)](+). Journal of the American Chemical Society 1994, 116 (10), 4446-4448.
  246. Lin, Z. Y.; Hall, M. B., Stabilities of Metallacyclobutadiene and Metallatetrahedrane Complexes. Organometallics 1994, 13 (7), 2878-2884.
  247. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes - a Theoretical View. Coordination Chemistry Reviews 1994, 135, 845-879.
  248. Hew, J. F.; Hall, M. B.; Alvaradoswaisgood, A. E.; Munson, E. J.; Lin, Z. Y.; Beck, L. W.; Howard, T., Integrated Nmr and Ab-Initio Study of Acetonitrile in Zeolites - a Reactive Complex Model of Zeolite Acidity. Journal of the American Chemical Society 1994, 116 (16), 7308-7318.
  249. Cotton, F. A.; Hall, M. B.; Pietsch, M. A., Electronic-Structures of Tetrachlorobis(Phosphine)Niobium(Iv) Complexes. Inorganic Chemistry 1994, 33 (7), 1473-1475.
  250. Bytheway, I.; Hall, M. B., Theoretical Calculations of Metal-Dioxygen Complexes. Chemical Reviews 1994, 94 (3), 639-658.
  251. Song, J.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .7. Abinitio Potential-Energy Surfaces of Co Substitutions on 6-Coordinate Trans-W(Co)4(No)Cl and Re(Co)5cl. Journal of the American Chemical Society 1993, 115 (1), 327-336.
  252. Song, J.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .6. Methane Activation on Transient Cyclopentadienylcarbonylrhodium. Organometallics 1993, 12 (8), 3118-3126.
  253. Song, J.; Hall, M. B., Electronic-Structures of the Isolobal Pair, Ru-3(Co)(9)(Ch)(2) and (Bh)(3)(Ch)(2) - the 18-Electron Rule Versus Skeletal Electron-Pair Counting. Inorganica Chimica Acta 1993, 213 (1-2), 75-82.
  254. Richardson, N. A.; Hall, M. B., Theoretical-Study of the Nature of the (Eta-5-Cyclopentadienyl) Dicarbonyliron Arene Bond - Significance of the Pi Interaction. Organometallics 1993, 12 (4), 1338-1343.
  255. Richardson, N. A.; Hall, M. B., The Potential-Energy Surface of Xenon Dichloride. J Phys Chem-Us 1993, 97 (42), 10952-10954.
  256. Low, A. A.; Hall, M. B., Nature of Metal-Metal Interactions in Systems with Bridging Ligands .2. Electronic and Molecular-Structure of the Cyclopentadienylnitrosylcobalt Dimer and Related Molecules. Inorganic Chemistry 1993, 32 (18), 3880-3889.
  257. Lin, Z. Y.; Hall, M. B., Geometric Distortions in 4-Legged Piano-Stool Cyclopentadienyl Transition-Metal Complexes. Organometallics 1993, 12 (1), 19-23.
  258. Lin, Z. Y.; Hall, M. B., A Group Theoretical-Analysis on Transition-Metal Complexes with Metal-Ligand Multiple Bonds. Coordination Chemistry Reviews 1993, 123 (1-2), 149-167.
  259. Lin, Z. Y.; Hall, M. B., Structure and Bonding in Chain-Like Polyhalonium Cations and Polyhalide Anions. Polyhedron 1993, 12 (12), 1499-1504.
  260. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .6. Cpml6-Nhn (N = 4-6) Complexes. Organometallics 1993, 12 (10), 4046-4050.
  261. Lin, Z. Y.; Hall, M. B., Theoretical-Studies on the Stability of M8c12 Clusters. Journal of the American Chemical Society 1993, 115 (24), 11165-11168.
  262. Barton, D. H. R.; Hall, M. B.; Lin, Z. Y.; Parekh, S. I.; Reibenspies, J., Unusual Attractive Interactions between Selenium and Oxygen in Selenoiminoquinones. Journal of the American Chemical Society 1993, 115 (12), 5056-5059.
  263. Barton, D. H. R.; Hall, M. B.; Lin, Z. Y.; Parekh, S. I., Structure and Bonding in Cyclic Tetrameric Selenium Nitrogen and Phosphorus Nitrogen Systems - a Comparative View. Journal of the American Chemical Society 1993, 115 (3), 955-958.
  264. Simpson, C. Q.; Hall, M. B., Linear Semibridging Carbonyls .4. A Consequence of Steric Crowding and Strong Metal-to-Metal Bonding. Journal of the American Chemical Society 1992, 114 (5), 1641-1645.
  265. Sargent, A. L.; Hall, M. B.; Guest, M. F., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .3. The Origin of the Difference in the Barrier for the Kinetic and Thermodynamic Products for the Oxidative Addition of Dihydrogen to a Square-Planar Iridium Complex. Journal of the American Chemical Society 1992, 114 (2), 517-522.
  266. Sargent, A. L.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .4. Oxidative Addition of Dihydrogen to D8 Square-Planar Iridium Complexes with Trans Phosphines. Inorganic Chemistry 1992, 31 (2), 317-321.
  267. Luo, X. L.; Michos, D.; Crabtree, R. H.; Hall, M. B., Synthesis and Characterization of Some New Complexes of the Vaska-Type Trans-[Irx(Co)L2] (X = Cl or I - L = Phosphite, Phosphinite or Phosphonite) and the Direction of Dihydrogen Addition to These Species. Inorganica Chimica Acta 1992, 198, 429-435.
  268. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .2. Theoretical Methods for the Determination of Stabilities of Classical and Nonclassical Isomers. Journal of the American Chemical Society 1992, 114 (8), 2928-2932.
  269. Lin, Z. Y.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .5. Substitution-Reactions of 17-Electron and 18-Electron Transition-Metal Hexacarbonyl Complexes. Inorganic Chemistry 1992, 31 (13), 2791-2797.
  270. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .3. Relative Stabilities of Classical and Nonclassical Isomers. Journal of the American Chemical Society 1992, 114 (15), 6102-6108.
  271. Lin, Z. Y.; Hall, M. B., Electron-Density Analysis of the Transition-States of Substitution-Reactions of 17-Electron and 18-Electron Hexacarbonyl Complexes. Journal of the American Chemical Society 1992, 114 (16), 6574-6575.
  272. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .4. Highly Stable Nonclassical Isomers with Octahedral Structures. Inorganic Chemistry 1992, 31 (21), 4262-4265.
  273. Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .5. Complexes with a Cyclopentadienyl Ligand. Organometallics 1992, 11 (11), 3801-3804.
  274. Lin, Z. Y.; Hall, M. B., Structure and Bonding in M8c12 Clusters. Journal of the American Chemical Society 1992, 114 (25), 10054-10055.
  275. Song, J.; Hall, M. B., Bond-Stretch Isomers of Transition-Metal Complexes - Do They Exist. Inorganic Chemistry 1991, 30 (23), 4433-4437.
  276. Simpson, C. Q.; Hall, M. B.; Guest, M. F., Explanation of the Unexpected Differences in the Ground-States of Dimethyl and Dichlorobis(1,2-Bis(Dimethylphosphino)Ethane)Titanium. Journal of the American Chemical Society 1991, 113 (8), 2898-2903.
  277. Simpson, C. Q.; Hall, M. B., Abinitio Calculations on the Structure and Conformation of Group-V Bent Metallocenethiolates. New J Chem 1991, 15 (10-11), 763-768.
  278. Sargent, A. L.; Hall, M. B., Basis-Sets for Geometry Optimizations of 2nd-Row Transition-Metal Inorganic and Organometallic Complexes. Journal of Computational Chemistry 1991, 12 (8), 923-933.
  279. Low, A. A.; Kunze, K. L.; Macdougall, P. J.; Hall, M. B., Nature of Metal Metal Interactions in Systems with Bridging Ligands .1. Electronic-Structure and Bonding in Octacarbonyldicobalt. Inorganic Chemistry 1991, 30 (5), 1079-1086.
  280. Lin, Z. Y.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .2. The Trans Effect in Square-Planar Platinum(Ii) and Rhodium(I) Substitution-Reactions. Inorganic Chemistry 1991, 30 (4), 646-651.
  281. Lin, Z. Y.; Hall, M. B., Hydride Locations and Bonding Studies in Some Silyl Polyhydride Rhenium Complexes. Inorganic Chemistry 1991, 30 (11), 2569-2572.
  282. Lin, Z. Y.; Hall, M. B., Closed-Shell Electronic-Structures for Linear Lnmxmln Dinuclear Transition-Metal Complexes. Inorganic Chemistry 1991, 30 (20), 3817-3822.
  283. Sargent, A. L.; Hall, M. B., Linear Semibridging Carbonyls .3. Carbonyl and Thiocarbonyl Ligands as 4-Electron Donors. Polyhedron 1990, 9 (15-16), 1799-1808.
  284. Low, A. A.; Hall, M. B., Separation of Hybridization, Delocalization, and Constructive Interference in the Electron Deformation Densities of the 1st-Row Hydrides. J Phys Chem-Us 1990, 94 (2), 628-637.
  285. Low, A. A.; Hall, M. B., Origin of Inequivalent Chromium Carbonyl Bond Lengths in Chlorotetracarbonylethylidynechromium. Organometallics 1990, 9 (3), 701-708.
  286. Williamson, R. L.; Hall, M. B., Optimizations of the Geometry of Tetrahedral Ti(Iv) Complexes - a Basis Set and Correlation Study of Tetrachlorotitanium and Trichloromethyltitanium. Acs Sym Ser 1989, 394, 17-36.
  287. Sargent, A. L.; Hall, M. B., Linear Semibridging Carbonyls .2. Heterobimetallic Complexes Containing a Coordinatively Unsaturated Late Transition-Metal Center. Journal of the American Chemical Society 1989, 111 (5), 1563-1569.
  288. Macdougall, P. J.; Hall, M. B.; Bader, R. F. W.; Cheeseman, J. R., Extending the Vsepr Model through the Properties of the Laplacian of the Charge-Density. Can J Chem 1989, 67 (11), 1842-1846.
  289. Davy, R. D.; Hall, M. B., Theoretical-Studies of Bridging-Ligand Effects in Quadruply Bonded Dichromium(Ii) Compounds .3. The 1st Complete Geometry Optimizations of Transition-Metal Dimer Complexes. Journal of the American Chemical Society 1989, 111 (4), 1268-1275.
  290. Davy, R. D.; Hall, M. B., Theoretical-Studies of Inorganic and Organometallic Reaction-Mechanisms .1. Cis Labilization in Carbonyl Substitution-Reactions of Hexacoordinate Chromium(0) and Manganese(I) Pentacarbonyl Complexes. Inorganic Chemistry 1989, 28 (18), 3524-3529.
  291. Adams, R. D.; Babin, J. E.; Estrada, J.; Wang, J. G.; Hall, M. B.; Low, A. A., Cluster Synthesis .23. The Synthesis, Structure and Bonding of Fe4(Co)10(Mu-Co)(Mu-4-S)2. Polyhedron 1989, 8 (15), 1885-1890.
  292. Williamson, R. L.; Hall, M. B., Calculations of the Geometric and Electronic-Structure of Trichloromethyltitanium - Is There an Agostic Hydrogen Interaction. Journal of the American Chemical Society 1988, 110 (13), 4428-4429.
  293. Griewe, G. L.; Hall, M. B., Electronic-Structure of Metal-Clusters .6. Photoelectron-Spectra and Molecular-Orbital Calculations of Bis(Mu-3-Sulfido)Nonacarbonyltriosmium and Bis(Mu-3-Selenido)Nonacarbonyltriosmium. Inorganic Chemistry 1988, 27 (13), 2250-2255.
  294. Griewe, G. L.; Hall, M. B., Electronic-Structure of Metal Dimers - Photoelectron-Spectra and Molecular-Orbital Calculations of Dicarbonyl-Bridged and Dinitrosyl-Bridged Cobalt, Rhodium, and Iridium Cyclopentadienyl Dimers. Organometallics 1988, 7 (9), 1923-1930.
  295. Davy, R. D.; Hall, M. B., Effect of D-Orbital Occupation on the Coordination Geometry of Metal Hydrates - Full-Gradient Abinitio Calculations on Metal-Ion Monohydrates. Inorganic Chemistry 1988, 27 (8), 1417-1421.
  296. Williamson, R. L.; Hall, M. B., Geometry Optimization of Organometallic Complexes - a Study of Basis-Sets. International Journal of Quantum Chemistry 1987, 503-512.
  297. Meyers, G. F.; Hall, M. B., A Study of Catalysts Derived from Supported Cobalt Carbonyl Clusters - Carbon-Monoxide Hydrogenation and Xps Analysis. Inorganica Chimica Acta 1987, 129 (2), 153-161.
  298. Kunze, K. L.; Hall, M. B., Abinitio Calculation of the Electron-Density of Tetraazatetraoxatricyclotetradecane - an Explanation for the Deficiency of Charge-Density in Certain Covalent Bonds. Journal of the American Chemical Society 1987, 109 (25), 7617-7623.
  299. Hall, M. B., Problems in the Theoretical Description of Metal Metal Multiple Bonds or How I Learned to Hate the Electron Correlation-Problem. Polyhedron 1987, 6 (4), 679-684.
  300. Byers, B. P.; Hall, M. B., Interruption of Conjugation in Transition-Metal-Bound Polyenes - a Reinvestigation of the X-Ray Crystal-Structure of (Hexamethylbenzene)Tricarbonylchromium. Inorganic Chemistry 1987, 26 (13), 2186-2188.
  301. Byers, B. P.; Hall, M. B., Comparison of Isolobal Fragments - Photoelectron-Spectra and Molecular-Orbital Calculations of (Arene)Tricarbonylchromium, (Arene)Tricarbonylmolybdenum, and (Arene)Tricarbonyltungsten Complexes. Organometallics 1987, 6 (11), 2319-2325.
  302. Ash, C. E.; Darensbourg, M. Y.; Hall, M. B., Temperature and Solvent Dependence of Scalar Coupling-Constants in Salts of Trans-Hfe(Co)3pr3-. Journal of the American Chemical Society 1987, 109 (14), 4173-4180.
  303. Williamson, R. L.; Hall, M. B., The Nature of the Tin Lone Pair and Phenyl Ring Packing in Decaphenylstannocene. Organometallics 1986, 5 (10), 2142-2143.
  304. Kunze, K. L.; Hall, M. B., Why the Accumulation of Electron-Density Appears Weak or Absent in Certain Covalent Bonds. Journal of the American Chemical Society 1986, 108 (17), 5122-5127.
  305. Halpin, C. F.; Hall, M. B., Quantum-Mechanical Prediction of Hydride Locations in Transition-Metal Systems. Journal of the American Chemical Society 1986, 108 (7), 1695-1696.
  306. Hall, M. B., Charge-Densities in Simple Molecules and Metal-Complexes. Chem Scripta 1986, 26 (3), 389-394.
  307. Taylor, T. E.; Hall, M. B., Problems in the Theoretical Structure of Organometallic Molecules - Generalized Molecular-Orbital, Configuration-Interaction Calculations on Ferrocene. Chem Phys Lett 1985, 114 (3), 338-342.
  308. Newton, J. E.; Hall, M. B., Generalized Molecular-Orbital Calculations on Transition-Metal Dioxygen Complexes - Model for Manganese Porphyrin. Inorganic Chemistry 1985, 24 (16), 2573-2577.
  309. Meyers, G. F.; Hall, M. B.; Chinn, J. W.; Lagow, R. J., X-Ray Photoelectron-Spectra of Methyllithium and Dilithiomethane. Journal of the American Chemical Society 1985, 107 (5), 1413-1414.
  310. Meyers, G. F.; Hall, M. B., Reactions of Silica-Alumina Supported Benzylidynenonacarbonyltricobalt under Hydrogen, Carbon-Monoxide, and Synthesis Gas. Organometallics 1985, 4 (10), 1770-1775.
  311. Kok, R. A.; Hall, M. B., Theoretical-Studies of Bridging-Ligand Effects in Quadruply Bonded Dichromium(Ii) Compounds. Inorganic Chemistry 1985, 24 (10), 1542-1546.
  312. Kok, R. A.; Hall, M. B., Theoretical Electron Deformation Density Studies on Chromium Benzene Tricarbonyl. Journal of the American Chemical Society 1985, 107 (9), 2599-2604.
  313. Taylor, T. E.; Hall, M. B., Theoretical Comparison between Nucleophilic and Electrophilic Transition-Metal Carbenes Using Generalized Molecular-Orbital and Configuration-Interaction Methods. Journal of the American Chemical Society 1984, 106 (6), 1576-1584.
  314. Powell, C. B.; Hall, M. B., Molecular-Orbital Calculations on Dinitrogen-Bridged Transition-Metal Dimers. Inorganic Chemistry 1984, 23 (26), 4619-4627.
  315. Newton, J. E.; Hall, M. B., Generalized Molecular-Orbital Calculations on Transition-Metal Dioxygen Complexes - Models for Iron and Cobalt Porphyrins. Inorganic Chemistry 1984, 23 (26), 4627-4632.
  316. Morrissherwood, B. J.; Powell, C. B.; Hall, M. B., Photoelectron-Spectra and Molecular-Orbital Calculations on Bis(Cyclopentadienyldicarbonylchromium, Molybdenum, and Tungsten) - Nature of the Bonding of Linear Semibridging Carbonyls. Journal of the American Chemical Society 1984, 106 (18), 5079-5083.
  317. Meyers, G. F.; Hall, M. B., Characterization of a Fischer-Tropsch Catalyst Prepared by Decarbonylation of Dodecacarbonyltetracobalt on Alumina. Inorganic Chemistry 1984, 23 (2), 124-131.
  318. Hall, M. B., Theoretical Interpretation of Charge-Densities. Acta Crystallogr A 1984, 40, C155-C155.
  319. Chinn, J. W.; Hall, M. B., Comparison of Isolobal Fragments - Bonding of Tricarbonyliron and Cyclopentadienylcobalt to Cyclobutadiene and Cyclopentadienone. Organometallics 1984, 3 (2), 284-288.
  320. Chesky, P. T.; Hall, M. B., Electronic-Structure of Triple-Decker Sandwiches - Photoelectron-Spectra and Molecular-Orbital Calculations of Bis(Eta-5-Cyclopentadienyl)(Mu,Eta-6-Benzene)Divanadium and Bis(Eta-5-Cyclopentadienyl)(Mu,Eta-6-Mesitylene)Divanadium. Journal of the American Chemical Society 1984, 106 (18), 5186-5188.
  321. Sherwood, D. E.; Hall, M. B., Theoretical-Study of the Dissociation of a Single Carbonyl from Chromium Hexacarbonyl. Inorganic Chemistry 1983, 22 (1), 93-100.
  322. Schoonheydt, R. A.; Hall, M. B.; Lunsford, J. H., Silver Clusters in Zeolites - Fenske-Hall Self-Consistent Field Molecular-Orbital Calculations. Inorganic Chemistry 1983, 22 (26), 3834-3839.
  323. Kok, R. A.; Hall, M. B., Bridging Ligand Effects in Quadruply Bonded Dichromium(Ii) Compounds. Journal of the American Chemical Society 1983, 105 (3), 676-677.
  324. Kok, R. A.; Hall, M. B., Electronic-Structure and Dissociation-Energy of the Molybdenum-to-Molybdenum Triple Bond. Inorganic Chemistry 1983, 22 (5), 728-734.
  325. Kok, R. A.; Hall, M. B., A Theoretical Investigation of the Bond Length of Dichromium. J Phys Chem-Us 1983, 87 (5), 715-717.
  326. Chinn, J. W.; Hall, M. B., Interruption of Conjugation in Polyenes Bound to Transition-Metal Fragments. Journal of the American Chemical Society 1983, 105 (15), 4930-4941.
  327. Chinn, J. W.; Hall, M. B., Generalized Molecular-Orbital Calculations on the Ground and Ionic States of (Eta-4-Cyclobutadiene)Tricarbonyliron(0). Inorganic Chemistry 1983, 22 (19), 2759-2766.
  328. Chesky, P. T.; Hall, M. B., Localized Ion States in the Valence Photoelectron-Spectra of Mixed-Metal Carbonyl Sulfide Clusters. Inorganic Chemistry 1983, 22 (15), 2102-2104.
  329. Chesky, P. T.; Hall, M. B., Electronic-Structure of Metal-Clusters .4. Photoelectron-Spectra and Molecular-Orbital Calculations on Cobalt, Iron, Ruthenium, and Osmium Sulfide Nonacarbonyl Clusters. Inorganic Chemistry 1983, 22 (21), 2998-3007.
  330. Chesky, P. T.; Hall, M. B., Electronic-Structure of Metal-Clusters .5. Photoelectron-Spectra and Molecular-Orbital Calculations of Hydrogen-Bridged and Halogen-Bridged Triosmium Decacarbonyls. Inorganic Chemistry 1983, 22 (22), 3327-3335.
  331. Sherwood, D. E.; Hall, M. B., Electronic-Structure of Metal-Clusters .2. Photo-Electron Spectrum and Molecular-Orbital Calculations of Decacarbonyldihydridotriosmium. Inorganic Chemistry 1982, 21 (9), 3458-3464.
  332. Sherwood, D. E.; Hall, M. B., Electronic-Structure of Metal-Clusters .3. Photoelectron-Spectra and Molecular-Orbital Calculations on Nonacarbonyltris (Mu-Hydrido) (Mu-Alkylidyne)Triruthenium. Organometallics 1982, 1 (11), 1519-1524.
  333. Bursten, B. E.; Cotton, F. A.; Hall, M. B.; Najjar, R. C., Survey of the Bonding in Several Structural Types of Trinuclear Molybdenum and Tungsten Cluster Compounds. Inorganic Chemistry 1982, 21 (1), 302-307.
  334. Morrissherwood, B. J.; Kolthammer, B. W. S.; Hall, M. B., Photoelectron-Spectra of and Molecular-Orbital Calculations on (Eta-5-Cyclopentadienyl)Dinitrosylhalochromium and (Eta-5-Cyclopentadienyl)Dinitrosylhalotungsten. Inorganic Chemistry 1981, 20 (9), 2771-2776.
  335. Morrissherwood, B. J.; Hall, M. B., Theoretical-Study of the Structure of Tetraborane(10). Chem Phys Lett 1981, 84 (1), 194-196.
  336. Chesky, P. T.; Hall, M. B., Electronic-Structure of Metal-Clusters .1. Photo-Electron Spectra and Molecular-Orbital Calculations on (Alkylidyne)Tricobalt Nonacarbonyl Clusters. Inorganic Chemistry 1981, 20 (12), 4419-4425.
  337. Taylor, T. E.; Hall, M. B., Generalized Molecular-Orbital Theory - Application to Borane and Diborane. Journal of the American Chemical Society 1980, 102 (19), 6136-6142.
  338. Sherwood, D. E.; Hall, M. B., Theoretical-Study of Vibrational Interaction Coordinates and Pi-Bonding in Chromium Hexacarbonyl - Comparison with Cobalt Hexacyanide and Nickel Tetracarbonyl. Inorganic Chemistry 1980, 19 (6), 1805-1809.
  339. Pearce, J. R.; Sherwood, D. E.; Hall, M. B.; Lunsford, J. H., Physical and Chemical Characterization of Cr-Y and Cr-X Zeolites. J Phys Chem-Us 1980, 84 (24), 3215-3223.
  340. Lynch, T. J.; Newcomb, M.; Bergbreiter, D. E.; Hall, M. B., Molecular-Structure of the Lithium Enolate of Acetaldehyde. J Org Chem 1980, 45 (24), 5005-5006.
  341. Hawkins, T. W.; Hall, M. B., Abinitio Molecular-Orbital Calculations on Square-Pyramidal Iron Nitrosyls - Geometry and Electronic-Structure of [Feno]6, [Feno]7, and [Feno]8 Systems. Inorganic Chemistry 1980, 19 (6), 1735-1739.
  342. Hall, M. B., Bond-Energy and Conformation of the Molybdenum-to-Molybdenum Triple Bond. Journal of the American Chemical Society 1980, 102 (6), 2104-2106.
  343. Bursten, B. E.; Cotton, F. A.; Hall, M. B., Dimolybdenum - Nature of the Sextuple Bond. Journal of the American Chemical Society 1980, 102 (20), 6348-6349.
  344. Hall, M. B.; Sherwood, D. E., Reassignment of the Satellites in the X-Ray Photoelectron-Spectra of Chromium Hexacarbonyl. Inorganic Chemistry 1979, 18 (8), 2323-2325.
  345. Hall, M. B., Generalized Molecular-Orbital Theory. Chem Phys Lett 1979, 61 (3), 461-464.
  346. Hall, M. B., Generalized Molecular Orbital Theory: Ground State and Ionization Potentials of Water and Dinitrogen. International Journal of Quantum Chemistry 1979, 16, 195-203.
  347. Yarbrough, L. W.; Hall, M. B., Photoelectron Spectral Assignments Based on Abinitio Mo Calculations for Bicyclic Phosphorus-Compounds P[Och2]3cme and P[Ch2o]3cme. J Chem Soc Chem Comm 1978, (4), 161-162.
  348. Yarbrough, L. W.; Hall, M. B., Photoelectron-Spectra of Substituted Chromium, Molybdenum, and Tungsten Pentacarbonyls - Relative Pi-Acceptor and Sigma-Donor Properties of Various Phosphorus Ligands. Inorganic Chemistry 1978, 17 (8), 2269-2275.
  349. Sherwood, D. E.; Hall, M. B., Electronic-Structure of Mixed-Valence Ions - Esca and Mo Calculations on [Eta-5-C5h5fe(Co)]2-Mu-Ph2p(Ch2)Npph2m+ (N = 1, 2 - M = 0, 1). Inorganic Chemistry 1978, 17 (12), 3397-3401.
  350. Hall, M. B., Generalized-Molecular-Orbital Theory - Simple Multiconfiguration Self-Consistent-Field Method. International Journal of Quantum Chemistry 1978, 14 (5), 613-621.
  351. Hall, M. B., Valence Shell Electron Pair Repulsions and Pauli Exclusion Principle. Journal of the American Chemical Society 1978, 100 (20), 6333-6338.
  352. Hall, M. B., Stereochemical Activity of S-Orbitals. Inorganic Chemistry 1978, 17 (8), 2261-2269.