1.“The Osmium-Silicon Triple Bond: Synthesis, Characterization, and Reactvity of an Osmium Silylyne Complex”, Paul G. Hayes, Zhenggang Xu, Chad Beddie, Jason M. Keith, Michael B. Hall and T. Don Tilley, Journal of the American Chemical Society, 135, 11780-11783 (2013).

2.“A Non-Carbonyl Diiron Electrocatalyst for H2 Production: (N2S2)Fe(NO) as Metaloditchiolato Ligand to Fe(NO)2 [(NO)Fe(N2S2)Fe(NO)2]+ and its Reduced Analogue”, Chung-Hung Hsieh, Allen M. Lunsford, Shengda Ding, Ryan D. Bethel, Joseph H. Reibenspies, Michael B. Hall and Marcetta Y. Darensbourg, (2013).

3.“Carbon Moxide Induced Reductive Elination of Disulfide in an N-Heterocyclic Carbene (NHC)/Thilate Dinitrosyl Iron Complex (DNIC)”, Randara Pulukkody, Samuel J. Kyran, Ryan D. Bethel, Chung-Hung Hsieh, Michael B. Hall, Donald J. Darensbourg and Marcetta Y. Darensbourg, Journal of American Chemical Society, 135, 8423-8430 (2013).

4.“Understanding Pd-Pd Bond Length Variation in (PNP)Pd-Pd(PNP) Dimers”, Justin R. Walensky, Claudia M. Fafard, Chengyun Guo, Christine M. Brammell, Bruce M. Foxman, Michael B. Hall and Oleg V. Ozerov, Inorganic Chemistry, 52, 2317-2322 (2013).

5.“Measuring the Internal Energies of Species Emitted from Hyper-velocity Nanoprojectile  Impacts on Surfaces Using Reclibrated Benzylpridinium Probe Ions”, J. DeBord, Stanislav Verkhoturov, Lisa Perez, Simon North, Michael Hall and Emile Schweikert, Journal of Chemical Physics, 138, 214301 (2013).

6.“Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene) Complex:  The Reaction Mechanism Involves Reduced, Dimetallic Intermediates”, Li Dang, Mohamed F. Shibl, Xinzheng Yang, Daniel J. Harrison, Aiman Alak, Alan J. Lough, Ulrich Fekl, Edward N. Brothers and Michael B. Hall, Inorganic Chemistry, 52, 3711-3723 (2013).

7.“Stacking interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies”, Duìan N. Sredojević, Dragan B. Ninković, Goran V. Janjić́, Jia Zhou, Michael B. Hall, and Snezana D. Zarić, Chem Physics Chem Communication, 14, 1797-1800 (2013).

8.“The Ambidentate Thiocyanate Ligand in Dinitrosyl Iron Complexes“, Marcetta Darensbourg, Chung-Hung Hsieh, Scott Brothers, Joseph Reibenspies, Michael Hall, Codrina Popescu”, Inorganic Chemistry, 52, 2119-2124 (2013).

9.“Structural and Spectroscopic Features of Mixed Valent FeII/FeI/ Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase”, Chung-Hung Hsieh, Ozlen Erdem, Scott Harman, Michael Singleton, Edward Reijerse, Wolfgang Lubitz, Codrina Popescu, Joseph Reibenspies, Scott Brothers, Michael Hall, Marcetta Darensbourg, Journal of American Chemical Society, 134, 13089-13102 (2012).

10.“Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand”, Helori Salembier, Joshua Mauldin, Tom Hammond, Rodney Wallace, Essa Alqassab, Michael B. Hall, Lisa M. Perez, Yuen-Jing Alexis Chen, Katherine E. Turner, Eric Bockoven, William Brennessel, Robert M. Chin, Organometallics, 31, 4838-4848 (2012).

11.“The Mechanism of Alkene Addition to a Nickel Bis(dithiolene) Complex: The Role of the Reduced Metal Complex”, Li Dang, Mohamed F. Shibl, Xinzheng Yang, Aiman Alak, Daniel J. Harrison, Ulrich Fekl, Edward N. Brothers, and Michael B. Hall, Journal of the American Chemical Society, 134, 4481-4484 (2012).

12.“Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands”, Giovanni Li Manni, Justin R. Walensky, Steven J. Kraft, William P. Forrest, Lisa M. Pérez, Michael B. Hall, Laura Gagliardi, and Suzanne C. Bart, Inorganic Chemistry, 51, 2058-2064 (2012).

13.“Self-Assembly of Dinitrosyl Iron Units into Imidazolate-Edge-Bridged Molecular Squares: Characterization Including Mössbauer Spectroscopy”, Jennifer L. Hess, Chung-Hung Hsieh, Scott M. Brothers, Michael B. Hall, and Marcetta Y. Darensbourg, Journal of American Chemical Society, 133, 20426-20435 (2011).

14.“Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru3(CO)8(μ3-CMe)(μ-H)2(μ3-H)]2”, Richard D. Adams, Yuwei Kan, Qiang Zhang, Michael B. Hall, and Eszter Trufan, Organometallics, 31, 50-53 (2012).

15.“Computational Studies on Ethylene Addition to Nickel Bis(dithiolene)”, Li Dang, Xinzheng Yang, Jia Zhou, Edward N. Brothers, and Michael B. Hall, Journal of Physical Chemistry A, 116, 476-482 (2012).

16.“α-Cleavage of Phenyl Groups from GePh3 Ligands in Iridium Carbonyl Cluster Complexes. A Mechanism and Its Role in the Synthesis of Bridging Germylene Ligands”, Richard D. Adams, Fang Fang, and Qiang Zhang , Michael B. Hall and Eszter Trufan, Organometallics, 31, 2621-2630 (2012).

17.“Allyl Ligand Reactivity in Tantalum(V) Compounds: Experimental and Computational Evidence for Allyl Transfer to the Formamidinate Ligand in fac-Ta(NMe2)3(η1-allyl)[iPrNC(H)NHiPr] via a Metallo-Claisen Rearrangement”, Shih-Huang Huang, Xiaoping Wang, Vladimir Nesterov, David A. Hrovat, Michael B. Hall, and Michael G. Richmond, Organometallics, 30, 5832-5843 (2011).

18.“Observation of Inductive Effects that Cause a Change in the Rate-Determining Step for the Conversion of Rhenium Azides to Imido Complexes”, Nicholas E. Travia, Zhenggang Xu, Jason M. Keith, Elon A. Ison, Phillip E. Fanwick, Michael B. Hall and Mahdi M. Abu-Omar, Inorganic Chemistry, 50, 10505-10514 (2011).

19.“Tetrarhena-heterocycle from the Palladium-Catalyzed Dimerization of Re2(CO)8(µ-SbPh2)(H) Exhibits an Unusual Host-Guest Behavior”, Richard D. Adams, William C. Pearl Jr., Yuen Onn Wong, Qiang Zhang, Michael B. Hall and Justin R. Walensky, Journal of the American Chemical Society, 133, 12994-12997 (2011).

20.“Carbon-Bromine Bond Formation through a Nickel-Centered Spin-crossing Mechanism”, Amanda L. Renz, Lisa M. Perez and Michael B. Hall, Organometallics, 30, 6365-6371 (2011).

21.“Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(μ-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways”, Caiping Liu, Jamie N. T. Peck, Joseph A. Wright, Christopher J. Pickett, and Michael B. Hall, European Journal Inorganic Chemistry, 1080-1093 (2011).

22.“Modeling Structures and Vibrational Frequencies for Dinitrosyl Iron Complexes (DNICs) with Density Functional Theory”, Scott M. Brothers, Marcetta Y. Darensbourg and Michael B. Hall, Inorganic Chemistry, 50, 8532-8540 (2011).

23.“Computational Investigation of the Concerted Dismutation of Chlorite Ion by Water-Soluble Iron Porphyrins”, Jason M. Keith, Mahdi M. Abu-Omar and Michael B. Hall, Inorganic Chemistry, 50, 7928-7930 (2011).

24.“cis-Dithiolatonickel as Metalloligand to Dinitrosyl Iron Units:  the Di-Metallic Structure of Ni(μ-SR)[Fe(NO)2] and an Unexpected, Abbreviated Metalloadamantyl Cluster, Ni2(μ-SR)4[Fe(NO)2]3”, Chung-Hung Hsieh, Rachel B. Chupik, Scott M. Brothers, Michael B. Hall and Marcetta Y. Darensbourg, Dalton Transactions, 6047-6053 (2011).

25.“Computational Investigations into Hydrogen Atom Abstraction from Rhodium-Hydride Complexes by Methyl Radicals in Aqueous Solution”, Jason M. Keith, Dan Meyerstein and Michael B. Hall, European Journal Inorganic Chemistry, 4901-4905 (2011).

26.“Combined Experimental and Theoretical Investigation into C-H Activation of Cyclic Alkanes by Cp′Rh(CO)2 (Cp′ = η5-C5H5 or η5-C5Me5)”, Michael W. George, Michael B. Hall, Peter Portius, Amanda L. Renz, Xue-Zhong Sun, Michael Towrie, and Xinzheng Yang, Dalton Transactions, 40, 1751-1757 (2010).

27.“Ortho-Metalation Dynamics and Ligand Fluxionality in the Conversion of Os3(CO)10(dppm) to HOs3(CO)8[μ-PhP(C6H4-μ2,η1)CH2PPh2]: Experimental and DFT Evidence for the Participation of Agostic C-H and π-Aryl Intermediates at an Intact Triosmium Cluster”, Shih-Huang Huang, Jason M. Keith, Michael B. Hall and Michael G. Richmond, Organometallics, 29, 4041-4057 (2010).

28.“Crystallographic Evidence of A Base-Free Uranium(IV) Termnal Oxo Species”, Steven J. Kraft, Justin Walensky, Phillip E. Fanwick, Michael B. Hall, Suzanne C. Bart, Inorganic Chemistry, 49, 7620-7622 (2010).

29.“Thermal Decomposition Pathways of Hydroxylamine:  Theoretical Investigation on the Initial Steps”, Qingsheng Wang, Chunyang Wei, Lisa Perez, Williams Rogers, Michael Hall, Sam Mannan, Journal of Physical Chemistry, 34, 9262-9269 (2010).

30.“Potential Hydrogen Bottleneck in Nickel-Iron Hydrogenase”, Jason Keith and Michael B. Hall, Inorganic Chemistry, 49, 6378- 6380 (2010).

31.“Unexpected μ-oxo Five-member Ring Intermediates for Oxygen Atom Transfer between Osmium Complexes”, Xinzheng Yang and Michael B. Hall, Journal of Coordination Chemistry, 63, 2846-2853 (2010).

32.“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”, Panida Surawatanawong, Jesse W. Tye, Marcetta Y. Darensbourg and Michael B. Hall, Dalton Transactions, 39, 3093- 3104 (2010).

33.“Understanding the Factors Affecting the Activation of Alkane by Cp’Rh(CO)2 (Cp’=Cp or Cp*): An Experimental  and Theoretical Study”, Michael W. George, Michael B. Hall, Omar S. Jina, Peter Portius, Xue-Zhong Sun, Michael Towrie, Hong Wu, Xinzheng Yang, and Snezana D. Zaric, Proceedings of the National Academy of Sciences, 107, 20178-20183 (2010).

34.“Oxygen Atom Transfer Catalysis: Ligand Effects on the Key Reaction Barrier in Molybdenum (VI) Dioxo Systems”, Jason M. Keith, Zoran D. Tomic, Snezana D. Zaric, and Michael B. Hall, Journal of Molecular Catalysis A: Chemical, 324, 15-23 (2010).

35.“Mechanism of Water Splitting and Oxygen-Oxygen Bond Formation by a Mononuclear Ruthenium Complex”, Xinzheng Yang and Michael B. Hall, Journal of American Chemical Society, 132, 120-130 (2010).

36.“Origins of the Selectivity for Borylation of Primary over Secondary C-H Bonds Catalyzed by Cp* Rhodium Complexes”, Carolyn S. Wei, Carlos A. Jimenez-Hoyos, Marcelo F. Videa, John F. Hartwig and Michael B. Hall, Journal of American Chemical Society, 132, 3078-3091 (2010).

37."Carbon-Hydrogen vs. Carbon-Halogen Oxidative Addition of Chlorobenzene to a  Cationic Iridium(I) System. A Density Functional Theory Study", Hong Wu and Michael Hall, Canadian. J. Chem., 87, 1460-1469 (2009).

38.“Analysis of a Pentacoordinate Iron Dicarbonyl as Synthetic Analogue of the Hmd or [Fe]-Hydrogenase Active Site”, Tianbiao Liu, Bin Li, Codrina V. Popescu, Andrey Bilko, Lisa M. Perez, Michael B. Hall and Marcetta Y. Darensbourg, Chemistry, a European Journal, 16, 3083-3089 (2009).

39.“Kinetic C-H Oxidative Addition vs. Thermodynamic C-X Oxidative Addition of Chlorobenzene by a Neutral Rh(I) System.  A Density Functional Theory Study”, Michael B. Hall and Hong Wu, Journal of Physical Chemistry A, 113, 11706-11712 (2009).

40.“Monomeric and Oligomeric Amine-Borane σ-complexes of Rhodium Intermediates in the Catalytic Dehydrogenation of Amine-Boranes”, Thomas M. Douglas, Adrian B. Chaplin and Andrew S. Weller, Xinzheng Yang and Michael B. Hall, Journal of American Chemical Society, 131, 15440-15456 (2009).

41.“Monoiron Hydrogenase Catalysis: Hydrogen Activation with the Formation of a Dihydrogen Fe-Hδ- ---Hδ--O, Bond and Methenyl-H4MPT+ Triggered Hydride Transfer”, Xinzheng Yang and Michael B. Hall, Journal of American Chemical Society, 131, 10901-10908 (2009).

42.“Density Functional Theory Study of the Mechanism for Ni(NHC)2 Catalyzed Dehydrogenation of Ammonia-borane for Chemical Hydrogen Storage”, Xinzheng Yang and Michael B. Hall, Journal of Organometallic Chemistry, 694, 2831-2838 (2009).

43.“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”, Panida Surawatanawong, Jesse Tye and Michael B. Hall, Inorganic Chemistry, 49 (1) 188-198 (2010).

44.“Density Functional Study of the Thermodynamics of Hydrogen Production by Tetrairon Hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a Hydrogenase Model”, Panida Surawatanawong and Michael B. Hall, Inorganic Chemistry, 49, 5737-5747 (2010).

45.“Density Functional Theory Study of the Reaction Mechanisms for Competitive Carbon-Hydrogen and Carbon-Halogen Bond Activation Catalyzed by Transition Metal Complexes”, Xinzheng Yang and Michael B. Hall, Journal of Physical Chemistry A, 2009, 113, 2152-2157 (2009).

46.“Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site:  Properties and Oxygen Damage Repair Possibilities”, Tianbiao Liu, Bin Li, Michael L. Singleton, Michael B. Hall and Marcetta Y. Darensbourg, Journal of American Chemical Society, 131, 8296-8307 (2009).

47.“Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT”, Hong Wu and Michael B. Hall, Dalton Transactions, 5933-5942 (2009).

48.“Transformations and Reactions of Re2(CO)8(μ-SbPh2)(μ-H) Induced by the Addition of a Platinum(tri-t-butylphosphine) Group”, Richard D. Adams, Michael B. Hall, William C. Pearl Jr., and Xinzheng Yang, Inorganic Chemistry, 48, 652-662 (2009).

49.“Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and “Ligand Free” Palladium Intermediates”, Panida Surawatanawong and Michael B. Hall, Organometallics, 27, 6222-6232 (2008).

50.“A New Mechanism for the Conversion of Transition Metal Azides to Imido Complexes”, Hong Wu and Michael B. Hall, Journal of American Chemical Society, 130, 16452-16453 (2008).

51.“Activation of Hydrogen and Related Small Molecules by the Unsaturated Cluster Complex PtOs3(CO)7(PBut3)(μ4-CHCMeCH)”, Richard D. Adams, Erin M. Boswell, Michael B. Hall and Xinzheng Yang, Organometallics, 27, 4938-4947 (2008).

52.“Linkage Isomerization Reactions of M(CO)2L Complexes [M = (η5-C5H5)Mn, (η6-C6H6)Cr; L = 2,3-Dihydrofuran] A Step-Scan FTIR and DFT Study”, Ashfaq Bengali, Michael B. Hall and Hong Wu, Organometallics, 27, 5826-5829 (2008).

53.“Trigger Mechanism for the Catalytic Hydrogen Activation by Monoiron (Iron-Sulfur Cluster-Free) Hydrogenase”, Xinzheng Yang and Michael B. Hall, Journal of the American Chemical Society, 130, 14036-14037, 364 (2008).

54.“Density Functional Theory on the Larger Active Site Models for [NiFe]-Hydrogenases: Two-State Reactivity?” Hong Wu and Michael B. Hall, Comptes rendus Chimie, 11, 790-804 (2008).

55.“Disulfido Iron-Manganese Carbonyl Cluster Complexes, Synthesis, Structure, Bonding and Properties of the Radical CpFeMn2(CO)8(m3-S2)2”, Richard D. Adams, Erin M. Boswell, Burjor Captain, Shaobin Miao, Chad Beddie, Charles E. Webster and Michael B. Hall, Naresh S. Dalal, Narpinder Kaur and David Zipse, Journal of Organometallic Chemistry, 693, 2732-2738 (2008).

56.“A Series of Mixed Valent Fe(II)Fe(I) Complexes that Model the Hox State of [FeFe]-Hydrogenase: Redox Properties, DFT Investigation and Reactivities with Extrinsic CO”, Christine M. Thomas, Tianbaio Liu, Michael B. Hall and Marcetta Y. Darensbourg, Inorganic Chemistry, 47, 7009-7024 (2008).

57.“Density Functional Theory Investigation into the Mechanism for h2-Alkyne to Vinylidene Isomerization by the Addition of Phenylacetylene to [(h3-C3H5)Rh(PiPr3)2]”, Benjamin A. Vastine and Michael B. Hall, Organometallics, 27, 4325-4333 (2008).

58.“The Molecular and Electronic Structure of Carbon Hydrogen Bond Activation and Transiton Metal Assisted Hydrogen Transfer”, Benjamin Vastine and Michael B. Hall, Coordination Chemistry Reviews, 253, 1202-1218 (2009).

59.“Theoretical Study of the Biologically Important Dioxo Diiron Diamond Core Structures”, Lisa M. Perez, Charles E. Webster, Arthur A. Low and Michael B. Hall, Theoretical Chemical Accounts, 120, 467-478 (2008).

60.“Regioselective 12CO/13CO Exchange Activity of a Mixed-Valent Fe(II)Fe(I) Model of the Hox State of [FeFe]-Hydrogenase”, Christine M. Thomas, Tianbiao Liu, Michael B. Hall and Marcetta Y. Darensbourg, Chemical Communications, 1563-1565 (2008).

61.“Density Functional Study of the Complete Pathway for the Heck Reaction with Palladium Disphosphines”, Panida Surawatanawong and Michael B. Hall, Journal of Organometallic Chemistry, 693, 1552-1563 (2008).

62.“A Reexamination of the Propensities of Amino Acids towards a Particular Secondary Structure: Classification of Amino Acids Based on their Chemical Structure”, Sasa N. Malkov, Miodrag V. Zivkovic, Milos V. Beljanski, Michael B. Hall, and Snezana D. Zaric, Journal of Molecular Modeling, 14, 769-775 (2008).

63.“The Catalytic Dehydrogenation of Ammonia-Borane Involving an Unexpected Hydrogen  Transfer to Ligated Carbene and Subsequent Carbon-Hydrogen Activation”, Xinzheng  Yang and Michael B. Hall, Journal of the American Chemical Society, 130, 1798-1799 (2008).

64.“Carbon-Hydrogen Bond Activation: Two, Three or More Mechanisms?”, Benjamin Alan Vastine and Michael B. Hall, Journal of the American Chemical Society, 129, 12068-12069 (2007).

65.“Synthesis of Carboxylic Acid-Modified [FeFe]-Hydrogenase Model Complexes Amenable to Surface Immobilization”, Christine M. Thomas, Olaf Rudiger, Tianbiao Liu, Cody E. Carson, Michael B. Hall and Marcetta Y. Darensbourg, Organometallics, 26, 3976-3984 (2007).

66.“Computational Definition of a Mixed Valent Fe(II)Fe(I) Model of the [FeFe] Hydrogenase Active Site Resting State”, Christine M. Thomas, Marcetta Y. Darensbourg and Michael B. Hall. Journal of Inorganic Biochemistry, 101, 1752-1757 (2007).

67.“Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platium(IV) Complexes:  Comparison of Density Functionals, Basis Sets, and Bonding Patterns”, Benjamin A. Vastine, Charles Edwin Webster and Michael B. Hall, Journal of Chemical Theory and Computation, 3, 2268-2281 (2007).

68.“Synthesis, Characterization and Electronic Structures of a Series of Two-Dimensional Trimetallic Cluster Complexes, Ru3(CO)9(µ-SnPh2)3[Pt(PBut3]x, x = 0 – 3”, Richard D. Adams, Burjor Captain, Michael B. Hall, Eszter Trufan and Xinzheng Yang, Journal of the American Chemical Society, 129, 12328-12340 (2007).

69.“Unsaturated Platinum-Rhenium Cluster Complexes. Synthesis, Structures and Reactivity”, Richard D. Adams, Burjor Captain, Mark D. Smith, Chad Beddie and Michael B. Hall, Journal of the American Chemical Society, 129, 5981-5991 (2007).

70.“A Unique Coplanar Multi-Center Bonding Network in Doubly Acetylide-Bridged Binuclear Zirconocene Complexes:  A Density Functional Theory Study”, Shuqiang Niu, Agnes Derecskei-Kovacs and Michael B. Hall, Journal of Organometallics Chemistry, 692, 4760-4767, (2007).

71."Computational Studies of [NiFe] and [FeFe] Hydrogenases", Per E. M. Siegbahn, Jesse W. Tye, and Michael B. Hall, Chemical Reviews, 107, 4414-4435 (2007).

72."Photoreversible Multiple Additions of Hydrogen to a Highly Unsaturated Platinum-Rhenium Cluster Complex", Richard D. Adams, Burjor Captain, Chad Beddie and Michael B. Hall, Journal of the American Chemical Society, 129, 986-1000 (2007).

73."An Apparent Violation of Microscopic Reversibility: Mechanisms for Ligand Substitution Reactions of Oxorhenium(V) Dithiolate Complexes", Xinzheng Yang and Michael B. Hall, Journal of American Chemical Society, 129, 1560-1567 (2007).  (ack: nsf, welch)

74."Characterization of the Active Site of Catalytically Inactive Forms for [FeNi] Hydrogenases by Density Functional Theory", Alejandro Pardo, Antonio L. De Lacey, Victor M. Fernandez, Yubo Fan and Michael B. Hall, Journal of Biological Inorganic Chemistry, 12, 751-760 (2007).

75."Probing the Mechanism of Carbon-Hydrogen Bond Activation by Photochemically Generated Hydrotris(pyrazolyl)borato Carbonyl Rhodium Complexes: New Experimental and Theoretical Investigations", Alexander  J. Blake, Michael W. George, Michael B. Hall, Jonathon McMaster, Peter Portius, Xue Z. Sun, Michael Towrie, Charles E. Webster, Claire Wilson and Snezana D. Zaric, Organometallics, 27, 189-201 (2008).

76."Refining Active Site Structure of Iron-Iron Hydrogenase Using Computational Infrared Spectroscopy", Jesse W. Tye, Marcetta Y. Darensbourg, Michael B. Hall, Inorganic Chemistry, 47, 2380-2388, (2008).

77."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", Stacey J. Borg, Jesse W. Tye, Michael B. Hall, and Stephen P. Best, Inorganic Chemistry, 46, 384-394 (2007).

78."Synthesis, Reactivity, and Density Functional Studies of Tantalum Complexes Incorporating Diamido-N-Heterocyclic Carbene Ligands: Facile Endocyclic Carbon-Hydrogen Bond Activation", Liam P. Spencer, Chad Beddie, Michael B. Hall, and Michael D. Fryzuk, Journal of the American Chemical Society, 128, 12531-12543 (2006).

79."Correlation Between Computed Gas-Phase and Experimentally Determined Solution-Phase Infrared Spectra: Models of the Iron-Iron Hydrogenase Enzyme Active Site", Jesse W. Tye, Marcetta Y. Darensbourg, Michael B. Hall, Journal of Computational Chemistry, 27, 1454-1462 (2006).

80."Mechanistic Investigation of Oxygen Atom Transfer Reactivity from Dioxomolybdenum (VI) Complexes", Brian W. Kail, Lisa M. Perez, Snezana D. Zaric, Andrew Millar, Charles G. Young, Michael B. Hall and Partha Basu, Chemistry – A European Journal, 12, 7501-7509 (2006).

81."Better than Platinum? Fuel Cells Energized by Enzymes" (Commentary), Jesse W. Tye, Marcetta Y. Darensbourg, Michael B. Hall, Proceedings of the National Academy of Science of the USA, 102, 16911-16912 (2005).

82."Hydrogen-Substituted Osmium Silylene Complexes: Effect of Charge Localization on Catalytic Hydrosilation", Paul G. Hayes, Chad Beddie, Michael B. Hall, Rory Waterman, and T. Don Tilley, Journal of the American  Chemical Society, 128, 428-429 (2006).

83."The Activation of Dihydrogen", Jesse W. Tye Marcetta Y. Darensbourg, and Michael B. Hall, Chapter 4 in Activation of Small Molecules, editors: W.P. Tolman (Wiley, 2007).

84." Density Functional Study on the Catalytic Cycle of Nickel-Iron [NiFe] Hydrogenases and the Involvement of High Spin Nickel(II)", Alejandro Pardo, Antonio L. DeLacey, Victor M. Fernandez, Hua-Jun Fan, Yubo Fan and Michael B. Hall, Journal of Biological Inorganic Chemistry, 11, 286-306 (2006).

85."De Novo Design in Inorganic Chemistry: Di-Iron(I) Complexes as Accurate Structural Models of the Reduced Form of Iron-Iron Hydrogenase", Jesse W. Tye. Marcetta Y. Darensbourg, and Michael B. Hall, Inorganic Chemistry, 45, 1552-1559 (2006).

86."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", Chad Beddie and Michael B. Hall, Journal of Physical Chemistry A, 110, 1416-1425 (2006).

87."The Reaction of Electrophiles with Models of Iron-Iron Hydrogenase:  A Switch in Regioselectivity", Jesse W. Tye, Marcetta Y. Darensbourg, Michael B. Hall, THEOCHEM: Journal of Molecular Structure, 1-6 (2006).

88."Forty Years of Fenske-Hall Molecular Orbital Theory", Charles Edwin Webster and Michael B. Hall, Chapter 40 in Theory and Applications of Computational Chemistry: The First Forty Years, Editors: C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Elsevier B. V. (Amsterdam, 2005).

89."Urea Decomposition Facilitated by a Urease Model Complex: A Theoretical Investigation", Chad Beddie, Charles Edwin Webster, and Michael B. Hall, Dalton Transactions, 3542-3551 (2005).

90."Dual Electron Uptake at Iron and Ligand in an Asymmetric [FeFe] Hydrogenase Model Compound", Jesse W. Tye, Jonghyuk Lee, Hsiao-Wan Wang, Rosario Mejia-Rodriguez, Joseph H. Reibenspies, Michael B. Hall and Marcetta Y. Darensbourg, Inorganic Chemistry, 44, 5550-5552 (2005).

91."Electronic and Steric Effects on Molecular Dihydrogen Activation in [Cp*OsH4(L)]+ (L = PPh3, AsPh3 and PCy3)", Charles Edwin Webster, Christopher L. Gross, Dianna M. Young, Gregory S. Girolami, Arthur J. Schultz, Michael B. Hall and Juergen Eckert, Journal of the American  Chemical Society, 127, 15091-15101 (2005).

92."Mechanistic Insights into Iridium-catalyzed Asymmetric Hydrogenations of Dienes", Xiuhua Cui, Yubo Fan, Michael B. Hall and Kevin Burgess, Chemistry, A European Journal, 11, 6859-6868 (2005).

93."The Competition between Allene and Butadiene in the Unreactive C-H Bond Activation Initiated by a Tungsten Allyl Complex: A DFT Study", Yubo Fan and Michael B. Hall, Organometallics, 24, 3827-3835 (2005).

94."High Nuclearity Iridium-Platinum Clusters: Synthesis, Structures, Bonding, and Reactivity", Richard D. Adams, Burjor Captain, Michael B. Hall, Jack L. Smith, Jr., Charles Edwin Webster, Journal of the American Chemical Society, 127, 1007-1014 (2005).

95."Superloading of Tin Ligands into Rhodium and Iridium Carbonyl Cluster Complexes", Richard D. Adams, Burjor Captain, Jack L. Smith, Jr., Michael B. Hall, Chad L. Beddie, Charles Edwin Webster, Inorganic Chemistry, 43, 7576-7578 (2004).

96."Electronic Effects Steer the Mechanism of Asymmetric Hydrogenations of Unfunctionalized Aryl-Substituted Alkenes", Yubo Fan, Xiuhua Cui, Kevin Burgess and Michael B. Hall, Journal of the American  Chemical Society, 126, 16688-16689 (2004).

97."A Theoretical Investigation of Ruthenium-Catalyzed Alkene Hydrosilation: Evidence to Support an Exciting New Mechanistic Proposal", Chad Beddie and Michael B. Hall, Journal of the American Chemical Society, 126, 13564-13565 (2004).

98."Reactions Products of W(CO)6 with Formamidines: Insights into the Asymmetry of a W2(m-CO)2 Core", F. Albert Cotton, James P. Donahue, Michael B. Hall, Carlos A. Murillo, and Dino Villagran, Inorganic Chemistry, 43, 6954-6964 (2004).

99."Rhodium Silyl Boryl Hydride Complexes: Comparison of Bonding and the Rates of Elimination of Borane, Silane, and Dihydrogen", Kevin S. Cook, Christopher D. Incarvito, Charles Edwin Webster, Yubo Fan, Michael B. Hall, and John F. Hartwig, Angewandte Chemie International Edition, 43, 5474-5477 (2004).

100."Dinuclear Ruthenium and Iron Complexes Containing Palladium and Platinum with Tri-tert-Butylphosphine Ligands: Synthesis, Structures and Bonding", Richard D. Adams, Burjor Captain, Wei Fu, Michael B. Hall, Mark D. Smith and Charles Edwin Webster, Inorganic Chemistry, 43, 3921-3929 (2004).

101."Reaction of the 1,8-Bis(diphenylmethylium)naphthalenediyl Dication with Fluoride: Formation of a Cation Containing a C-F®C Bridge ", Huadong Wang, Charles Edwin Webster, Lisa M. Pérez, Michael B. Hall, and Francois P. Gabbai, Journal of the American Chemical Society, 126, 8189-8196 (2004).

102."Synergy between Theory and Experiment as Applied to H/D Exchange Activity Assays in [Fe]H2ase Active Site Models", Jesse W. Tye, Michael B. Hall, Irene P. Georgakaki, and Marcetta Y. Darensbourg, Advances in Inorganic Chemistry, 56, 1-26 (2004).

103."Nickel-Manganese Sulfido Carbonyl Cluster Complexes. Synthesis, Structure, and Properties of the Unusual Paramagnetic Complexes Cp2Ni2Mn(CO)3(m3-E)2, E = S, Se", Richard D. Adams, Shaobin Miao, Mark D. Smith, Horatio Farach, Charles Edwin Webster, Josiah Manson, and Michael B. Hall, Inorganic Chemistry, 43, 2515-2525 (2004).

104."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", Richard D. Adams, Burjor Captain, Wei Fu, Michael B. Hall, Josiah Manson, Mark D. Smith and Charles Edwin Webster, Inorganic Chemistry, 43, 5253-5267 (2004).

105."Quantum Mechanical Models of the Resting State of the Vanadium-Dependent Haloperoxidase", Giuseppe Zampella, Josyln Yudenfreund Kravitz, Charles Edwin Webster, Piercarlo Fantucci, Michael B. Hall, Heather A. Carlson, Vincent L. Pecoraro and Luca DeGioia, Inorganic Chemistry, 43, 4127-4136 (2004).

106."Rhodium-Boryl Complexes in the Catalytic, Terminal Functionalization of Alkanes", John F. Hartwig, Kevin S. Cook, Marko Hapke, Christopher D. Incarvito, Yubo Fan, Charles Edwin Webster, and Michael B. Hall, Journal of the American Chemical Society, 127, 2538-2552 (2005).

107."Structures and Energetics of Models for the Active Site of Acetyl-Coenzyme A Synthase: Role of Distal and Proximal Metals in Catalysis", Charles Edwin Webster, Marcetta Y. Darensbourg, Paul A. Lindahl, and Michael B. Hall, Journal of the American Chemical Society, 126, 3410-3411 (2004).

108."The Role of Triplet States in the Long Wavelength Absorption Region of Bromine Nitrate", K.A. Peterson, Y. Li, J. S. Francisco, P. Zou, C. E. Webster, L. M. Pérez, Michael B. Hall, S. W. North, Journal of Chemical Physics, 119, 7864-7870 (2003).

109."Density Functional Calculations on the Conversion of Azide and Carbon Monoxide to Isocyanate and Dinitrogen by a Nickel to Sulfur Rebound Mechanism", Yubo Fan and Michael B. Hall, Chemistry, A European Journal, 10, 1805-1814 (2004).

110."Density Functional Studies of Iridium Catalyzed Alkane Dehydrogenation", Michael B. Hall and Hua-Jun Fan, Advances in Inorganic Chemistry, 54, 321-349 (2003).

111."Fundamental Properties of Small Molecule Models of Fe-only Hydrogenase:  Computations Relative to the Definition of an Entatic State in the Active Site", Irene P. Georgakaki, Lisa M. Thomson, Erica J. Lyon, Michael B. Hall and Marcetta Darensbourg, Coordination Chemistry Reviews, 238-239, 255-266 (2003).

112."Experimental and Computational Evidence for a Boron-Assisted, s-Bond Metathesis Pathway for Alkane Borylation", Charles Edwin Webster, Yubo Fan, Michael B. Hall, Doris Kunz, John F. Hartwig, Journal of the American Chemical Society, 125, 858-859 (2003).

113."De Novo Design in Organometallic Chemistry: Stabilizing Iridium(V)", Charles Edwin Webster and Michael B. Hall, Coordination Chemistry Reviews, 238-239, 315-331 (2003).

114."Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine", S. R. Saraf, W. J. Rogers, M. S. Mannan, Michael B. Hall and L. M. Thomson, Journal of Physical Chemistry A, 107, 1077-1081 (2003).

115."How Electron Flow Controls the Thermochemistry of the Addition of Olefins to Nickel Dithiolenes', Yubo Fan and Michael B. Hall, Journal of the American Chemical Society, 124, 12076-12077 (2002).

116."The Vibrational Spectrum of Tp3,5-MeRhH2(H2): A Computational and Inelastic Neutron Scattering Study", Juergen Eckert, Charles Edwin Webster, Michael B. Hall, Alberto Albinati, and Luigi M. Venanzi, Inorganica Chimia Acta, 330, 240-249 (2002).

117."Factors Affecting the Structure of Substituted Tris(pyrazolyl)borate Rhodium Dicarbonyl Complexes", Charles Edwin Webster and Michael B. Hall, Inorganica Chimia Acta, 330, 268-282 (2002).

118."Density Functional Studies of Catalytic Alkane Dehydrogenation by an Iridium Pincer Complex with and without a Hydrogen Acceptor", Hua-Jun Fan and Michael B. Hall, Journal of  Molecular Catalysis A: Chemical, 189, 111-118 (2002).

119."Carbon-Hydrogen Bond Activation in Cyclopentadienyl Dimethyl Tungsten Nitrosyl and Carbonyl", Yubo Fan and Michael B. Hall, J. Chem. Soc., Dalton Trans., 713-718 (2002).

120.“Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 19. Substitution Reactions in Cyclopentadienyl Metal Dicarbonyls”, Hua-Jun Fan and Michael B. Hall, Organometallics, 20, 5724-5730 (2001).

121.“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”, Charles Edwin Webster and Michael B. Hall, Organometallics, 20, 5606-5613 (2001).

122.“Thermally Stable Homogeneous Catalysts for Alkane Dehydrogenation”, Matthias W. Haenel, Stephan Oevers, Klaus Angermund, William C. Kaska, Hua-Jun Fan, Michael. B. Hall, Angewandte Chemie International Edition, 40, 3596-3600 (2001).

123.“IR-Spectroelectrochemical Study of the Binding of Carbon Monoxide to the Active Site of Desulfovibrio Fructosovorans Ni-Fe Hydrogenase”, Antonio L. De Lacey, Christian Stadler, Victor M. Fernandez, E. Claude Hatchikian, Hua-Jun Fan, Shuhua Li, Michael B. Hall, Journal of Biological Inorganic Chemistry, 7, 318-326 (2002).

124.“High-Spin Ni(II), a Surprisingly Good Structural Model for [NiFe] Hydrogenase”, Hua-Jun Fan and Michael B. Hall, Journal of the American Chemical Society, 124, 394-395 (2002).

125.“The Theoretical Transition State Structure of a Model Complex Bears a Striking Resemblance to the Active Site Structure of DMSO Reductase”, Charles Edwin Webster and Michael B. Hall, Journal of the American Chemical Society, 123, 5820-5821

126.“A Capable Bridging Ligand for Fe-only Hydrogenase: Density Functional Calculations of a Low Energy Route for Hydrolytic Cleavage and Formation of Dihydrogen”, Hua-Jun Fan and Michael B. Hall, Journal of the American Chemical Society, 123, 3828-3829 (2001).

127.“A Theoretical Study of the Primary Oxo Transfer Reaction of a Dioxo Molybdenum(VI) Compound with Imine Thiolate Chelating Ligands: A Molybdenum Oxotransferase Analogue”, Lisa M. Thomson and Michael B. Hall, Journal of the American Chemical Society, 123, 3995-4002

128.“On the Behavior of Unsaturated Thioaldehydes and Thioketones in the Diels-Alder Reaction”, Guang Ming Li, Shuqiang Niu, Masahito Segi, Koichiro Tanaka, Tadashi Nakajima, Ralph A. Zingaro, Joseph H. Reibenspies, and Michael B. Hall, Journal of Organic Chemistry, 65, 6601-6612 (2000).

129.“Modelling the Active Sites in Metalloenzymes 5. The Heterolytic Cleavage of H2 in the [NiFe] Hydrogenase of Desulfovibrio gigas by a Nucleophilic Addition Mechanism”, Shuqiang Niu* and Michael B. Hall, Inorganic Chemistry, 40, 6201-6203 (2001).

130.“Recent Theoretical Developments of the Forms in the Catalytic Cycle of Ni-Fe Hydrogenase”, Hua-Jun Fan and Michael B. Hall, Journal of Biological Inorganic Chemistry, 6, 467-473 (2001).

131.“Minimum Energy Structure of Hydridotris(pyrazolyl)borato Iridium(V) Tetrahydride Is Not a C3v Capped Octahedron”, Charles Edwin Webster, Daniel A. Singleton, Michael J. Szymanski, Michael B. Hall, Cunyuan Zhao, Guochen Jia, and Zhenyang Lin, Journal of the American Chemical Society, 123, 9822-9829 (2001).

132.“Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 18. Catalytic Transfer Dehydrogenation of Alkanes by an Iridium(III) Pincer Complex”, Shuhua Li and Michael B. Hall, Organometallics, 20, 2153-2160 (2001).

133.“Modelling the Active Sites in Metalloenzymes 4. Predictions of the Unready States of [NiFe] Desulfovibrio Gigas Hydrogenase from Density Functional Theory”, Shuhua Li and Michael B. Hall, Inorganic Chemistry, 40, 18-24 (2001).

134.“Modeling the Active Sites in Metalloenzymes 3. Density Functional Calculations of [Fe}-Hydrogenases: Vibrational Frequencies of the Redox States and Reaction Mechanism at the Diiron Active Center”, Zexing Cao and Michael B. Hall, Journal of the American Chemical Society, 123, 3734-3742 (2001).

135.“Theoretical Calculations on Reactions of Transition Metal Complexes”, Shuqiang Niu, and Michael B. Hall, Chemical Reviews, 100, 353-406 (2000).

136.“Determination of Copper Binding Site in Peptides Containing Basic Residues:  A Combined Experimental and Theoretical Study”, Brian K. Bluhm, Sharon J. Shields, Craig A. Bayse, Michael B. Hall, and David H. Russell, International Journal of Mass Spectrometry, 204, 31-46 (2001).

137.“Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 17. Unprecedented C-C Bond Activation at Rhodium(I) and Iridium(I)”, Zexing Cao and Michael B. Hall, Organometallics, 19, 3338-3346 (2000).

138.“Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II)”, Zexing Cao, Shuqiang Niu, and Michael B. Hall, J. Phys. Chem., 104, 7324-7332 (2000).

139.“Transition Metal Polyhydride Complexes. 11. Mechanistic Studies of the Cis to Trans Isomerization of the Iridium(III) Dihydride IrH2(CO)L, (L = C6H3(CH2P(H)2)2)”, Shuhua Li and Michael B. Hall, Organometallics, 18, 5682-5687 (1999).

140.“Benzene Chromium Tricarbonyl Revisited: A Theoretical Study of the Structure and Dynamics of (h6 -C6H6)Cr(CO)3”, Arthur A. Low and Michael B. Hall, Intern. J. Quantum Chem., 77, 152-160 (2000).

141.“Transition Metal Polyhydride Complexes. 10. Intramolecular Hydrogen Exchange in the Octahedral Iridium(III) Dihydrogen Dihydride Complexes IrXH2(h2 -H2)(PR3)2 (X = Cl, Br, I) (R = H, Me)”, Shuhua Li, Michael B. Hall. Juergen Eckert, Craig Jensen, and Alberto Albinati, Journal of the American Chemical Society, 122, 2903-2910 (2000).

142.“Structural and Bonding Trends in Platinum-Carbon Clusters”, Thomas F. Miller III and Michael B. Hall, J. Amer. Chem. Soc., 121, 7389-7396 (1999)

143.“Perspectives on “The Spectra and Electronic Structure of the Tetrahedral Ions MnO4-, CrO42-, and ClO4- by Max Wolfsberg and Lindsay Helmholz [J. Chem. Phys., 20, 837-843 (1952)]”, Michael B. Hall, Theo. Chem. Acc., 103, 221-224 (2000).

144.“Quantum Catalysis: The Modeling of Catalytic Transition States” Michael B. Hall, Peter Margl, Gabor Naray-Szabo, Vern L. Schramm, Donald G. Truhlar, Rutger A. van Santan, Arieh Warshel, and Jerry L. Whitten, Chapter 1 in “Transition State Catalysis in Computational Chemistry”, ACS Symp. Series # 721, edited by Donald G. Truhlar and Keiji Morokuma. (Amer. Chem. Soc., 1999) pp. 2-17.

145.“[4+2] Dimerizations and Cycloaddition Reactions of ±,ß-Unsaturated Selenoaldehydes and Selenoketones”, Guang Ming Li, Shuqiang Niu, Masahito Segi, Ralph A. Zingaro, Hiroaki Yamamoto, Kentaro Watanabe, Tadashi Nakajima, amd Michael B. Hall, J.Org.Chem., 64, 1565-1575 (1999).

146.“Theoretical Characterization of the Reaction Intermediates in a Model of the Nickel-Iron Hydrogenase of Desulfovibrio gigas”, Shuqiang Niu, Lisa Thomson, and Michael B. Hall, J. Amer. Chem. Soc., 121, 4000-4007 (1999).

147.“Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis”, Craig A. Bayse and Michael B. Hall, J. Amer. Chem. Soc., 121, 1348-1358 (1999).

148."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 14. Beta-hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center,” Douglas Strout, Shuqiang Niu, Snezana Zaric, and Michael B. Hall, Organometallics., 17, 5139-5147 (1998).

149.“Experimental and Theoretical Studies of Nonclassical d0 Cyclopentadienyl Polyhydride Complexes of Molybdenum and Tungsten”, Craig A. Bayse, Michael B. Hall, Brett Pleune, and Rinaldo Poli, Organometallics, 17, 4309-4315 (1998).

150.“Transition Metal Polyhydride Complexes 9. The Importance of sigma- and pi-bonding Effects on the Directionality of the H-M-H Bond Angle in Tantalum Dihydride Systems”, Craig A. Bayse and Michael B. Hall, Organometallics, 17, 4861-4868 (1998).

151.“Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 15. Catalytic Alkane Dehydrogenation by Iridium(III) Complexes”, Shuqiang Niu and Michael B. Hall, J. Amer. Chem. Soc., 121, 3992-3999 (1999).

152.“Linear Semibridging Carbonyls 6. Structure and Bonding in the Dimers of Seventeen-electron Tantalum Hexacarbonyl and Tetracarbonyl Diphosphine”, Thomas F. Miller III, Douglas L. Strout, and Michael B. Hall, Organometallics, 17, 4164-4168 (1998).

153.“Inter- and Intramolecular C-H Activation by a Cationic Iridium(III) Center via Oxidative -addition, Reductive-elimination and sigma-Bond Metathesis Pathways”, Shuqiang Niu and Michael B. Hall, J. Amer. Chem. Soc., 120, 6169-6170 (1998).

154.“Structure and Stability of Palladium-Carbon Cations,” Douglas L. Strout, Thomas F. Miller III, and Michael B. Hall, J. Phys. Chem., 102, 6307-6310 (1998).

155."Theoretical Study of the Thermal Decomposition of N,N’-Diacyl-N,N’-Dialkoxyhydrazines: A Comparison of HF, MP2, and DFT”, Lisa Thomson and Michael B. Hall, J. Phys. Chem., 104, 6247-6252 (2000).

156."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13. Methane, Ethene, and Acetylene Activation at a Cationic Iridium Center,” Shuqiang Niu, Douglas L. Strout, Snezana Zaric, Craig A. Bayse, and Michael B. Hall, Chapter 11 in “Transition State Catalysis in Computational Chemistry”, ACS Symp. Series # 721, edited by Donald G. Truhlar and Keiji Morokuma. (Amer. Chem. Soc., 1999) pp. 138-150.

157."On the Origin of Unusually Short Carbon-carbon Double Bonds in Transition-metal Vinyl Complexes,” Michael B. Hall, Shuqiang Niu, and Joseph Reibenspies, Polyhedron., 18, 1717-1724 (1999).

158.“Ab Initio and Density Functional Theory Applied to Models for the Oxo-transfer Reaction of Dioxomolybdenum Enzymes,” Snezana Zaric and Michael B. Hall, in “Molecular Modeling and Dynamics of Bioinorganic Systems” Ed. L. Banci and P. Comba, NATO ASI Series 3. High Technology Vol. 41, Kluwer Academic Publishers (1997)

159.“Structure and Stability of Lanthanum-Carbon Cations,” Douglas L. Strout and Michael B. Hall, J. Phys. Chem., 102, 641-645 (1998).

160.“Binding of Nitric Oxide to First Transition-Row Metal Cations: An Ab Initio Study,” Julie L. C. Thomas, Charles W. Bauschlicher, Jr., and Michael B. Hall, J. Phys. Chem., 101, 8530-8539 (1997).

161.“Extremely Localized Molecular Orbitals (ELMO):  A Non-Orthogonal Hartree-Fock Method for Truly Large Systems,” Marc Couty, Craig A. Bayse, and Michael B. Hall, Theor. Chem. Acct., 97, 96-109 (1997) (invited paper in memory of Jan Almlof).

162.“Prediction of the Reactive Intermediates in Alkane Activation by tris-Pyrazolylborate Rhodium Carbonyl,” Snezana Zaric and Michael B. Hall, J. Phys. Chem., 102, 1963-1964 (1998).

163.“Pseudo-Second-Order Jahn-Teller Effects and Symmetry Considerations in Transition Metal Polyhydride Complexes,” Craig A. Bayse and Michael B. Hall, Inorganica Chimica Acta, 259, 179-184 (1997).

164.“Small Yttrium-Carbon and Lanthanum-Carbon Clusters: Rings are Most Stable,” Douglas L. Strout and Michael B. Hall, J. Phys. Chem., 100, 18007-18009 (1996).

165."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 12. Intramolecular Carbon-Hydrogen Bond Activation in (Butenyl)manganese Tricarbonyl," Julie L. C. Thomas and Michael B. Hall, Organometallics, 16, 2318-2324 (1997).

166."Synthesis, Structure, and Hydride-Deuteride Exchange Studies on CpMoH3(PMe2Ph)2 and Theoretical MP2 Studies of the CpMoH3(PH3)2 Model System," Fatima Abugideiri, James C. Fettinger, Brett Pleune, Rinaldo Poli, Craig A. Bayse and Michael B. Hall, Organometallics, 16, 1179-1185 (1997).

167."Ab Initio Calculations of the Geometry and Bonding Energies of Alkane and Fluoroalkane Complexes of Tungsten Pentacarbonyl," Snezana Zaric and Michael B. Hall, J. Phys. Chem., 101, 4646-4652 (1997).

168."Transition Metal Polyhydride Complexes. 8.  Pentahydrido Cyclopentadienyl Osmium(VI)," Craig A. Bayse, Marc Couty, and Michael B. Hall, J. Am. Chem. Soc., 118, 8916-8919 (1996).

169."Ab Initio Calculations of the Geometry and Vibrational Frequencies of the Lowest Triplet State of Tungsten Pentacarbonyl Amine: A Model for the Unification of the Preresonance Raman and the Time Resolved Infrared Experiments," Snezana Zaric, Marc Couty, and Michael B. Hall, J. Amer. Chem. Soc., 119, 2885-2888 (1997).

170."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 11. Migratory Insertion of Coordinated Nitric Oxide into Cobalt-Carbon Bonds," Shuqiang Niu and Michael B. Hall, J. Amer. Chem. Soc., 119, 3077-3086 (1997).

171."Comparison of Hartree-Fock, Density Functional, Moller-Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migtatory Insertion of Nitric Oxide into a Cobalt-Carbon Bond," Shuqiang Niu and Michael B. Hall, J. Phys. Chem. A, 101, 1360-1365 (1997).

172."Methane Metathesis at a Cationic Iridium Center," Douglas L. Strout, Shuqiang Niu, Snezana Zaric, and Michael B. Hall, J. Amer. Chem. Soc., 118, 6068-6069 (1996).

173."Controversial Exothermicity of the Oxidative-Addition of Methane to Cyclopentadienyl Rhodium Carbonyl," Marc Couty, Craig A. Bayse, Rogelio Jimenez-Catano and Michael B. Hall, J.  Phys. Chem., 100, 13976-13978 (1996).

174."Generalized Molecular Orbital Theory II," Marc Couty and Michael B. Hall, J. Phys. Chem. 101, 6936-6944 (1997).

175."Basis Sets for Transition Metals: Optimized Outer p Functions," Marc Couty and Michael B. Hall, J. Comput. Chem., 17, 1359-1370 (1996).

176."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 9. Intermolecular versus Intramolecular Carbon-Hydrogen Bond Activation in Zirconium, Rhodium and Iridium Complexes," Rogelio Jimenez-Catano and Michael B. Hall, Organomet., 15, 1889-1897 (1996).

177."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 10. Reversal in Stability of Rhodium and Iridium h2 - Ethene and Hydridovinyl Complexes," Rogelio Jimenez-Catano, Shuqiang Niu, and Michael B. Hall, Organomet., 16, 1962-1968 (1997).

178."Theoretical Studies on Models for the Oxo-transfer Reaction of Dioxomolybdenum Enzymes," Michelle A. Pietsch and Michael B. Hall, Inorg. Chem., 35, 1273-1278 (1996).

179."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," Michelle A. Pietsch, Marc Couty, and Michael B. Hall, J. Phys. Chem., 99, 16315-16319 (1995).

180."Preparation and Thermal Decomposition of N,N'-Diacyl-N,N'-Dialkoxyhydrazines: Synthetic Applications and Mechanistic Insights", Mauro V. De Almeida, Derek H. R. Barton, Ian Bytheway, J. Albert Ferreira, Michael B. Hall, Wansheng Liu, Dennis K. Taylor, and Lisa Thomson, J. Am. Chem. Soc., 117, 4870-4874 (1995).

181."The Electronic Structure of Peroxonickel(II) bis (isocyanide),"  Ian Bytheway and Michael B. Hall, Inorg. Chem., 34, 3741-3746 (1995).

182."Towards the Generation of NO in Biological Systems.  Theoretical Studies of the N2O2 Grouping," Dennis K. Taylor, Ian Bytheway, Derek H. R. Barton, Craig A. Bayse, and Michael B. Hall, J. Org. Chem., 60, 435-444 (1995). 

183."Integrated NMR and ab initio Study of Acetonitrile in Zeolite:  A Reactive Complex Model of Zeolite Acidity,"  J. F. Haw, M. B. Hall, A. E. Alvarado-Savaisgood, E. J. Munson, Z. Lin, L. W. Beck, and T. Howard, J. Am. Chem. Soc., 116, 7308-7318 (1994).

184."Theoretical Calculations of Metal Dioxygen Complexes,"  I. Bytheway and M. B. Hall, Chem. Rev. , 94, 639-658 (1994).

185."Transition Metal Polyhydride Complexes: A Theoretical View," Z. Lin and M. B. Hall, Coord. Chem. Rev., 135/136, 845-879 (1994). 

186."Stabilities of Metallacyclobutadiene and Metallatetrahedrane Complexes," Z. Lin and M. B. Hall, Organometallics, 13, 2878-2884 (1994).

187."Transition-metal Polyhydride Complexes 7. Classical and Nonclassical Structures of [ReH4(CO)(PR3)3]+." Z. Lin and M. B. Hall, J. Am. Chem. Soc., 116, 4446-4448 (1994).

188."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," M. A. Pietsch and M. B. Hall, J.  Phys. Chem., 98, 11373-11378 (1994).

189."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 8. Hydrogen Exchange in the b-agostic Ethylene Complex of Cyclopentadienyl Rhodium," Z. Lin, M. B. Hall, M.F. Guest, and P. Sherwood, J. Organomet. Chem., 478, 197-203 (1994).

190."The Potential Energy Surface of Xenon Dichloride,"  N. A. Richardson and M. B. Hall, J. Phys. Chem., 97, 10952-10954 (1993).

191."Transition Metal Polyhydride Complexes 6. CpML6-nHn(n=4-6) Complexes,"  Z. Lin and M. B. Hall, Organomet., 12, 4046-4050 (1993).

192."Unusual Noncovalent Attractive Interactions Between Selenium and Oxygen in Selenaiminoquinones."  D. H. R. Barton, M. B. Hall, Z. Lin, S. I. Parekh, and J. Reibenspies, J. Am. Chem. Soc., 115, 5056-5059 (1993). 

193."Theoretical Studies on the Stability of M8C12 Clusters,"  Z. Lin and M. B. Hall, J. Am. Chem. Soc., 115, 11165-11168 (1993).

194.Structure and Bonding in Chain-like Polyhalonium Cations and Polyhalide Anions," Z. Lin and M. B. Hall, Polyhedron, 12, 1499-1504 (1993).

195."Electronic Structure of Metal Dimers 2: Electron Correlation and its Effect on the Bonding Description of [CpM(EO)]2(M=Fe,Co,Ni, E=C,N) Dimers," A. A. Low and M. B. Hall, Inorg. Chem., 32, 3880-89 (1993).

196."Electronic Structures of the Isolobal Pair, Ru3(CO)9(CH)2 and (BH)3(CH)2; the Eighteen-Electron Rule vs. Skeletal Electron-Pair Counting," J. Song and M. B. Hall, Inorg. Chem., 213, 75-82 (1993).

197."A Theoretical Study of the Nature of the (h5-cyclopentadienyl)dicarbonyliron-Arene Bond.  Is the p Interaction Significant?," N. A. Richardson and M. B. Hall, Organomet., 12, 1338-1343 (1993

198."Electronic Structure of Tetrachlorodiphosphineniobium(IV)," F. A. Cotton, M. B. Hall, and M. A. Pietsch, Inorg. Chem. 33, 1473-1475 (1994).

199."Structure and Bonding in Cyclic Tetrameric Selenium-Nitrogen and Phosphorus-Nitrogen Systems. A Comparative View," D. H. R. Barton, M. B. Hall, Z. Lin, and S. I. Parekh, J. Am. Chem. Soc., 115, 955-958 (1993).

200."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 7.  Rates of Ligand Substitution Reaction in Nitrosyls vs. Carbonyl Complexes," J. Song and M. B. Hall, J. Am. Chem. Soc., 115, 327-336 (1993).

201."The Geometric Distortion in Four-legged Piano-stool Cyclopentadienyl Transition-metal Complexes," Z. Lin and M. B. Hall, Organomet., 12, 19-23, (1993). 

202."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 6: Methane Activation on Transient Cyclopentadienylcarbonylrhodium," J. Song and M. B. Hall, Organomet, 12, 3118-3126 (1993). 

203."A Group Theoretical Analysis of Transition-metal Complexes with Metal-ligand Multiple Bonds," Z. Lin and M. B. Hall, Coord. Chem. Rev., 123, 149-167 (1993).

204."The Oxidative Addition of H2 to d8 Square-Planar Iridium Complexes," A. L. Sargent and M. B. Hall, Chapter 1 in Topics in Phys. Organomet. Chem.,  ed. Marcel Gielen (Freund Pub., London) 4, 1-39 (1992).

205."Transition Metal Polyhydride Complexes 5. Complexes with a Cyclopentadienyl Ligand," Z. Lin and M. B. Hall, Organomet. 11, 3801-3804 (1992).

206.The Structure and Bonding in M8C12 Clusters," Z. Lin and M. B. Hall, J. Am. Chem. Soc.114, 10054-10055 (1992).

207."Electron Density Analysis of the Transition States of Substitution Reactions of 17e- and 18e-electron Hexacarbonyl Complexes," Z. Lin and M. B. Hall, J. Am. Chem. Soc. 114, 6574-6575 (1992).

208."Linear Semibridging Carbonyls 5.  Structure and Bonding of the Chromium Cyclopentadienyl Dicarbonyl Dimer," R. L. Williamson, M. F. Guest, A. A. Low, and M. B. Hall, NATO Adv. Study Ser.  "Metal-Ligand Interactions: from Atoms to Clusters, to Surfaces," D. R. Salahub and N. Russo (eds), Kluwer Acad. Pub. 1992, 155-173.

209."Transition Metal Polyhydride Complexes 4.  Highly Stable Nonclassical Isomers with Octahedral Structure," Z. Lin and M. B. Hall, Inorg. Chem. 31, 4262-4265 (1992).

210."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 5.  Rates of Ligand Substitution Reactions of 17e- and 18e- Transition Metal Hexacarbonyl Complexes," Z. Lin and M. B. Hall, Inorg. Chem. 31, 2791-2797 (1992).

211."Transition Metal Polyhydride Complexes 3. The Relative Stabilities of Classical and Non-classical Isomers," Z. Lin and M. B. Hall, J. Am. Chem Soc. 114, 6102-6108 (1992).

212."Transition Metal Polyhydride Complexes 2.  Theoretical Methods for the Determination of Stabilities of Classical and Nonclassical Isomers," Z. Lin and M. B. Hall, J. Am. Chem. Soc. 114, 2928-2932 (1992).

213."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 4.  The Oxidative Addition of Dihydrogen to d8 Square-Planar Iridium Complexes With Trans Phosphines," A. L. Sargent and M. B. Hall, Inorg. Chem. 31, 317-321 (1992).

214."Linear Semibridging Carbonyls 4.  A Consequence of Steric Crowding and Strong Metal-to-Metal Bonding," C. Q. Simpson II and M. B. Hall, J. Am. Chem. Soc. 114, 1641-1645 (1992). 

215."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," A. L. Sargent, M. B. Hall, and M. F. Guest, J. Am. Chem. Soc. 114, 517-522 (1992).

216."Basis Sets for Geometry Optimizations of Second-Row-Transition Metal Complexes," A. L. Sargent and M. B. Hall, J. Comp. Chem. 12, 923-933 (1991).

217."Hydride Locations and Bonding Studies in Some Silyl Polyhydride Rhenium Complexes," Z. Lin and M. B. Hall, Inorg. Chem. 30, 2569-2572 (1991).

218."Closed-Shell Electronic Structures for Linear LnMXMLn Dinuclear Transition Metal Complexes," Z. Lin and M. B. Hall, Inorg. Chem. 30, 3817-3822 (1991).

219."Bond Stretch Isomers of Transition Metal Complexes.  Do They Exist?," J. Song and M. B. Hall, Inorg. Chem. 30, 4433-4437 (1991).

220."Electronic Molecular Structure of Cp2M(SR)2 Molecules: Exo or Endo Geometries," C. Q. Simpson II and M. B. Hall, New J. Chem. 15, 763-768 (1991).

221."Explanation of the Unexpected Differences in the Ground States of Dimethyl- and Dichloro-bis(1,2 dimethylphosphinoethane)titanium," C. Q. Simpson II, M. F. Guest, and M. B. Hall, J. Am. Chem. Soc. 113, 2899-2903 (1991).

222."The Nature of Metal-Metal Interactions in Systems with Bridging Ligands. 1. Electronic Structure and Bonding in Octacarbonyldicobalt," A. A. Low, K. L. Kunze, P. J. MacDougall, and M. B. Hall, Inorg. Chem. 30, 1080-1086 (1991).

223."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 2. The trans-Effect in Square-Planar Platinum(II) and Rhodium(I) Substitution Reactions," Z. Lin and M. B. Hall, Inorg. Chem. 30, 646-651 (1991).

224."The Laplacian of the Electronic Charge Distribution in Transition Metal Complexes: A Progress Report," P. J. MacDougall and M. B. Hall, Trans. Am. Cryst. Assoc. 26, 101-122 (1990).

225."The Electronic Structure of Metal Dimers and Clusters: The Eighteen Electron Rule vs. Skeletal Electron-Pair Counting," M. B. Hall in "Metal-Metal Bonds and Clusters in Chemistry and Catalysis," J. P. Fackler, Jr., Ed., Plenum Press, (New York 1990) pp. 265-273.

226."Origin of Inequivalent Chromium - Carbonyl Bond Lengths in Chlorotetracarbonylethylidyne-chromium," A. A. Low and M. B. Hall, Organomet. 2, 701-708 (1990).

227."Linear Semibridging Carbonyls 3. Carbonyl and Thiocarbonyl Ligands as Four-electron Donors," A. L. Sargent and M. B. Hall, Polyhedron 9, 1799-1808 (1990).

228."The Effects of Hybridization, Charge Transfer, Delocalization and Constructive-Interference on the Electron Deformation Density Maps of the First Row Hydrides," A. A. Low and M. B. Hall, Port. Phys. 19, 191-194 (1988, pub. 1990).

229."Separation of Hybridization, Delocalization and Constructive Interference in the Electron Deformation Densities the First-row Hydrides," A. A. Low and M. B. Hall, J. Phys. Chem. 94, 628-637 (1990).

230."Electron Deformation Densities and Chemical Bonding in Transition Metal Complexes," A. A. Low and M. B. Hall, "Theoretical Models of Chemical Bonding, Part 2", Z. B. Maksic, Ed., Springer-Verlag (Berlin, 1990), p. 543-591.

231."Extending the VSEPR Model Through the Properties of the Laplacian of the Charge Density," P. J. MacDougall, M. B. Hall, R. F. W. Bader, and J. R. Cheeseman, Cand. J. Chem. 67, 1842-1846 (1989).

232."Linear Semibridging Carbonyls 2. Heterobimetallic Complexes Containing a Coordinatively Unsaturated Late Transition Metal Center," A. L. Sargent and M. B. Hall, J. Am. Chem. Soc. 111, 1563-1569 (1989).

233."Optimization of the Geometry of Tetrahedral Ti(IV) Complexes," R. L. Williamson and M. B Hall, ACS Symposium Series, "The Challenge of d and f Electrons," D. Salahub and M. Zerner, Eds., (Washington, 1989) pp. 17-36.

234."Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 1. Cis Labilization in Carbonyl Substitution Reactions of Hexacoordinate Chromium (0) and Manganese (I) Pentacarbonyl Complexes," R. D. Davy and M. B. Hall, Inorg. Chem. 28, 3524-3529 (1989).

235."Cluster Synthesis 23. The Synthesis, Structure and Bonding of Fe4(CO)10(µ-CO)(µ4-S)2," R. D. Adams, J. E. Babin, J. Estrada, M. B. Hall, A. A. Low, and J.-G. Wang, Polyhedron 8, 1885-1890 (1989).

236."Theoretical Studies of Bridging-Ligand Effects in Quadruply Bonded Dichromium(II) Compounds 3. The First Complete Geometry Optimizations of Transition-Metal Dimer Complexes," R. D. Davy and M. B. Hall, J. Am. Chem. Soc. 111, 1268-1275 (1989).

237."Calculation of the Geometric and Electronic Structure of Trichloromethyl Titanium: Is There an Agostic Hydrogen Interaction," R. L. Williamson and M. B. Hall, J. Am. Chem. Soc. 110, 4428-4429 (1988).

238."Effect of d-Orbital Occupations on the Coordination Geometry of Metal Hydrates: Full-Gradient ab initio Calculations on Metal Ion Monohydrates," R. D. Davy and M. B. Hall, Inorg. Chem. 27, 1417-1421 (1988).

239."Electronic Structure of Metal Dimers.  Photoelectron Spectra and Molecular Orbital Calculation of Dicarbonyl- and Dintrosyl-Bridged Cobalt, Rhodium and Iridium Cyclopentadienyl Dimers," G. L. Griewe and M. B. Hall, Organomet. 7, 1923-1930 (1988).

240."Electronic Structure of Metal Clusters. 6. Photoelectron Spectra and Molecular Orbital Calculations of Bis(µ3-sulfido)-and Bis(µ3-selenido) Nonacarbonyltriosinium," G. L. Griewe and M. B. Hall, Inorg. Chem. 27, 2250-2255 (1988).

241."Bonding of Dioxygen to Transition Metals," M. B. Hall, in "Oxygen Complexes and Oxygen Activation by Transition Metals," A. E. Martell and D. T. Sawyer (Eds.), Plenum Press, 3-16, (1988).

242."Geometry Optimization of Organometallic Complexes: A Study of Basis Sets," R. L. Williamson and M. B. Hall, Intern. J. Quant. Chem. Symp. 31, 503-512 (1987).

243."Ab Initio Calculation of the Electron Density of Tetraazatetraoxatricyclotetradecane: An Explanation for the Deficiency of Charge Density in Certain Covalent Bonds," K. L. Kunze and M. B. Hall, J. Am. Chem. Soc. 109, 7617-7623 (1987).

244."Comparison of Isolobal Fragments: Photoelectron Spectra and Molecular Orbital Calculations of Arenetricarbonylchromium, -molybdenum and -tungsten," B. P. Byers and M. B. Hall, Organomet. 6, 2319-2325 (1987).

245."The Temperature and Solvent Dependence of Scalar Coupling Constants in trans-HFe(CO)3PR3-," C. E. Ash, M. Y. Darensbourg and M. B. Hall, J. Am. Chem. Soc. 109, 4173-4180 (1987).

246."Interruption of Conjugation in Transitions Metal Bound Polyenes: A Reinvestigation of the X-ray Crystal Structure of Hexamethylbenzenetricarbonylchromium(0)," B. P. Byers and M. B. Hall, Inorg. Chem. 26, 2186-2188 (1987). 

247."Problems in the Theoretical Description of Metal-to-Metal Multiple Bonds or How I Learned to Hate the Electron Correlation Problem," M. B. Hall, Polyhedron 6, 679-684 (1987).

248."Carbon-Monoxide Hydrogenation on Supported Cobalt Carbonyl Clusters," G. F Meyers and M. B. Hall, Inorg. Chim. Acta 129, 153-161 (1987).

249."Why the Accumulation  of Electron Density Appears Weak or Absent in Certain Covalent Bonds," K. L. Kunze and M. B. Hall, J. Am. Chem. Soc. 108, 5122-5127 (1986).

250."Multiple Metal-Metal and Metal-Carbon Bonds," M. B. Hall, in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry," A. Veilland (Ed.), D. Reidel Publ., 391-401 (1986)

251."Where is the Tin Lone Pair in Decaphenylstannocene?," R. L. Williamson and M. B Hall, Organomet. 5, 2142-2143 (1986).

252."Charge Densities in Simple Molecules and Metal Complexes," M. B. Hall, Chem. Scripta 26, 389-394 (1986). 

253."The Theoretical Prediction of Hydride Locations in Transition Metal Systems," C. F. Halpin and M. B. Hall, J. Am. Chem. Soc. 108, 1695-1699 (1986).

254."The Reactions of Silica-Alumina Supported Benzylidynenonacarbonyltricobalt Under Hydrogen, Carbon Monoxide, and Synthesis Gas," G. F. Meyers and M. B. Hall, Organomet. 4, 1770-1775 (1985).

255."Theoretical Electron Deformation Density Studies on Chromium Benzene Tricarbonyl," R. A. Kok and M. B. Hall, J. Am. Chem. Soc. 107, 2599-2604 (1985).

256."Problems in the Theoretical Structure of Organometallic Molecules: Generalized Molecular Orbital Calculations on Ferrocene," T. E. Taylor and M. B. Hall, Chem. Phys. Letters 114, 338-342 (1985).

257."X-ray Photoelectron Spectra of Methyllithium and Dilithiomethane," G. F. Meyers, M. B. Hall, J. W. Chinn, Jr., and R. J. Lagow, J. Am. Chem. Soc. 107, 1413-1414 (1985).

258."Electronic Structure of Metal-Metal Bonds II: Generalized Molecular Orbital Calculations on Chromium-Chromium Quadruple Bonds," R. A. Kok and M. B. Hall, Inorg. Chem. 24, 1542-1546 (1985).

259."Generalized Molecular Orbital Theory: The Nature of the Manganese Dioxygen Bond," J. Newton and M. B. Hall, Inorg. Chem. 24, 2573-2577 (1985).

260."Electronic Structure of Triple-Decker Sandwiches.  Photoelectron Spectra and Molecular Orbital Calculations of Bis(h5-cyclopentadienyl) (m,h6-benzene)divanadium and Bis(h5-cyclopentadienyl) (m,h6-mesitylene)divanadium," P. T. Chesky and M. B. Hall, J. Am. Chem. Soc. 106, 5186-5188 (1984).

261."Molecular Orbital Calculations on Dinitrogen Bridged Transition Metal Dimers," C. B. Powell and M. B. Hall, Inorg. Chem. 23, 4619-4627 (1984).

262.Generalized Molecular Calculations on Transition Metal Dioxygen Bonding 1: Iron and Cobalt Porphyrins," J. Newton and M. B. Hall, Inorg. Chem. 23, 4627-4632 (1984).

263."Photoelectron Spectra and Molecular Orbital Calculations on Bis-(cyclopentadienyl)dicarbonyl-chromium and -molybdenum," B. J. Morris-Sherwood, C. B. Powell, and M. B. Hall, J. Am. Chem. Soc. 106, 5079-5083 (1984).

264."A Theoretical Comparison Between Nucleophilic and Electrophilic Transition Metal Carbenes Using Generalized Molecular Orbital and Configuration Interaction Methods," T. E. Taylor and M. B. Hall, J. Am. Chem. Soc. 106, 1576-1584 (1984).

265."Comparison of Isolobal Fragments: Bonding of Tricarbonyliron and Cyclopentadienylcobalt to Cyclobutadiene and Cyclopentadienone," J. W. Chinn, Jr. and M. B. Hall, Organomet. 3, 284-288 (1984).

266."Fischer-Tropsch Synthesis with Co4(CO)12 Supported on Alumina," G. F. Meyers and M. B. Hall, Inorg. Chem. 23, 124-131 (1984).

267."Fischer-Tropsch Synthesis on Supported Metal Clusters," M. B. Hall and G. F. Meyers, Proceedings of the 1983 International Conference on Coal Science, S. W. Chun, Ed., International Energy Agency, Pittsburgh, 236-239 (1983).

268.Electronic Structure of Nonacarbonyl(m-alkylidyne)trimetal Clusters," M. B. Hall, Part IV in: Proceedings of the IUCCP, Vol. 1, B. L. Shapiro, Ed., Texas A&M University Press, College Station (1983).

269."Theoretical Investigations of the Bond Length of Dichromium," R. A. Kok and M. B. Hall, J. Phys. Chem. 87, 716-717 (1983).

270."Electronic Structure of Metal Clusters. 5. Photoelectron Spectra and Molecular Orbital Calculations on HXOs3(CO)10 and X2Os3(CO)10," P. T. Chesky and M. B. Hall, Inorg. Chem. 22, 3327-3335 (1983).

271."Localized Holes in the Valence Photoelectron Spectra of Mixed-Metal Carbonyl Clusters," P. T. Chesky and M. B. Hall, Inorg. Chem. 22, 2102-2104 (1983).

272."Electronic Structure of Metal Clusters. 4. Photoelectron Spectra and Molecular Orbital Calculations on Cobalt, Iron, Ruthenium, and Osmium Sulfide Nonacarbonyl Clusters," P. T. Chesky and M. B. Hall, Inorg. Chem. 22, 2998-3007 (1983).

273."Silver Clusters in Zeolites: Fenske-Hall Self-Consistent-Field Molecular Orbital Calculations," R. A. Schoonheydt, M. B. Hall, and J. H. Lunsford, Inorg. Chem. 22, 3834-3839 (1983).

274."Bridging Ligand Effects in Chromium-to-Chromium Quadruple Bonds," R. A. Kok and M. B. Hall, J. Am. Chem. Soc. 105, 676-677 (1983).

275."Generalized Molecular Orbital Calculations on the Ground and Ionic States of (h4-cyclobutadiene)tricarbonyliron(0)," J. W. Chinn, Jr. and M. B. Hall, Inorg. Chem. 22, 2759-2766 (1983).

276."Interruption of Conjugation in Polyenes Bound to Transition Metal Fragments," J. W. Chinn, Jr. and M. B. Hall, J. Am. Chem. Soc. 105, 4930-4941 (1983).

277.Electronic Structure and Dissociation Energy of the Molybdenum to Molybdenum Triple Bond," R. A. Kok and M. B. Hall, Inorg Chem. 22, 728-734 (1983).

278."Theoretical Study of the Dissociation of a Single Carbonyl from Chromium Hexacarbonyl," D. E. Sherwood, Jr. and M. B. Hall, Inorg. Chem. 22, 93-100 (1983).

279."Calculation and Interpretation of Electron Densities," M. B. Hall, Chapter 4.1 in: Electron Distributions and the Chemical Bond, P. Coppens and M. B. Hall, eds., Plenum, New York (1982).

280."Electronic Structure of Metal Clusters 3: Alkylidynetrihydridotri Ruthenium Nonacarbonyls," D. E. Sherwood, Jr. and M. B. Hall, Organomet. 1, 1519-1524 (1982).

281."Electronic Structure of Metal Clusters 2: H2Os3(CO)10," D. E. Sherwood, Jr. and M. B. Hall, Inorg Chem. 21, 3458-3464 (1982).

282."Survey of the Bonding in Several Structural Types of Trinuclear Molybdenum and Tungsten Cluster Compounds," B. E. Bursten, F. A. Cotton, M. B. Hall, and R. C. Najjar, Inorg. Chem. 21, 302-307 (1982).

283."Theoretical Study of the Structure of Tetraborane (10)," B. J. Morris-Sherwood and M. B. Hall, Chem. Phys. Letters 84, 194-196 (1981).

284."Electronic Structure of Metal Clusters I. Photoelectron Spectra and Molecular Orbital Calculations on Alkylidynetricobalt Nonacarbonyl Clusters," P. T. Chesky and M. B. Hall, Inorg. Chem. 20, 4419-4425 (1981).

285."Photoelectron Spectra and Molecular Orbital Calculations on (h5-Cyclopentadienyl)-dinitrosylhalochromium and -tungsten," B. J. Morris-Sherwood, B. W. S. Kolthammer and M. B. Hall, Inorg. Chem. 20, 2771-2776 (1981).

286."Generalized Molecular Orbital Theory, A Limited Multiconfiguration Self-Consistent-Field Theory," M. B. Hall, NRCC Proceedings 10, 31-37 (1980).

287."Dimolybdenum: The Nature of the Sextuple Bond," B. E. Bursten, F. A. Cotton, and M. B. Hall, J. Am. Chem. Soc., 102, 6348-6349 (1980).

288."The Physical and Chemical Characterization of CrY and CrX Zeolites," J. R. Pearce, D. E. Sherwood, M. B. Hall, and J. H. Lunsford, J. Phys. Chem. 84, 3215-3223 (1980).

289."Theoretical Study of Vibrational Interaction Coordinates and Pi-bonding in Chromium Hexacarbonyl," D. E. Sherwood, Jr. and M. B. Hall, Inorg. Chem. 19, 1805-1809 (1980).

290."Molecular Structure of the Lithium Enolate of Acetaldehyde," T. J. Lynch, M. Newcomb, D. E. Bergbreiter, and M. B. Hall, J. Org. Chem. 45, 5005-5006 (1980).

291."Generalized Molecular Orbital Theory: Electron Correlation in Borane and Diborane," T. E. Taylor and M. B. Hall, J. Am. Chem. Soc. 102, 6136-6142 (1980).

292."Ab initio Molecular Orbital Calculations on Square Pyramidal Iron Nitrosyls: The Geometry and Electronic Structure of [FeNO]6, [FeNO]7 and [FeNO]8 Systems, T. Hawkins and M. B. Hall, Inorg. Chem. 19, 1735-1739 (1980).

293."Generalized Molecular Orbital Theory: The Strength of Transition Metal Triple Bonds," M. B. Hall, J. Am. Chem. Soc. 102, 2104-2106 (1980).

294."Generalized Molecular Orbital Theory: Ground State and Ionization Potentials of Water and Dinitrogen," M. B. Hall, Intern. J. Quantum Chem. Symp. 13, 195-203 (1979).

295."On the Assignment of ESCA Satellites in Transition Metal Hexacarbonyls," D. E. Sherwood, Jr. and M. B. Hall, Inorg. Chem. 18, 2323-2325 (1979).

296."Generalized Molecular Orbital Theory," M. B. Hall, Chem. Phys. Letters 61, 461-464 (1979).

297."Generalized Molecular Orbital Theory: A Simple Multiconfiguration Self-Consistent-Field Method," M. B. Hall, Intern. J. Quantum Chem. 14, 613-621 (1978).

298."Electronic Structure of Mixed Valence Ions: ESCA and MO Calculations on [h5-C5H5Fe(CO)]2- -Ph2P(CH2)nPPh2m+,(n=1,2), (m=0,1)," D. E. Sherwood, Jr. and M. B Hall, Inorg. Chem. 17, 3397-3401 (1978).

299."Valence Shell Electron Pair Repulsions and the Pauli Exclusion Principle," M. B. Hall, J. Am. Chem. Soc. 100, 6333-6338 (1978).

300."Photoelectron Spectra of Substituted Chromium, Molybdenum and Tungsten Pentacarbonyls: The Relative Pi Acceptor and Sigma Donor Properties of Various Phosphorus Ligands," L. W. Yarbrough, II and M. B. Hall, Inorg. Chem. 17, 2269-2275 (1978).

301."Stereochemical Activity of S Orbitals," M. B. Hall, Inorg. Chem. 17, 2261-2269 (1978).

302."Photoelectron Spectral Assignments Based on Ab initio MO Calculations for the Bicyclic Phosphorus Compounds P(OCH2)3CMe and P(CH2O)3CMe," L. W. Yarbrough, II and M. B. Hall, J. Chem. Soc. (Chem. Comm.), 161-162 (1978).

303."Spin-Orbit Coupling in Doublet States," M. B. Hall, J. Quantum Chem. Symp. 9, 237-243 (1975).

304."The Use of Spin-Orbit Coupling in the Interpretation of Photoelectron Spectra I. Application to Substituted Rhenium Pentacarbonyls," M. B. Hall, J. Amer. Chem. Soc. 97, 2057-2065 (1975).

305."Nonparameterized Molecular Orbital Calculations of Ligand-Bridged Fe2(CO)6X2-Type Dimers Containing Metal-Metal Interactions," B. K. Teo, M. B. Hall, R. F. Fenske, and L. F. Dahl, Inorg. Chem. 14, 3103-3117 (1975).

306."The Electronic Structure of Transition Metal Complexes Containing Organic Ligands, III. Low Energy Photoelectron Spectra and ab initio SCFMO Calculation of Iron Tricarbonyl Cyclobutadiene," M. B. Hall, I. H. Hillier, J. A. Connor, M. F. Guest, and D. R. Lloyd, Mol. Phys. 30, 839-848 (1975).

307."The Electronic Structure of Transition Metal Complexes Containing Organic Ligands 1. Low and High Energy Photoelectron Spectra and ab initio SCFMO Calculations of Iron Tricarbonyl Butadiene," J. A. Connor, L. M. R. Derrick, M. B. Hall, I. H. Hillier, M. F. Guest, B. R. Higginson, and D. R. Lloyd, Mol. Phys. 28, 1193-1205 (1974).

308."Nonparameterized M.O. Calculations of the Ligand-Bridged M2(CO)8(m2-X)2- Type Dimers Containing Metal-Metal Interactions: Evidence for Dictation of Stereochemistry by One-electron and Two-electron Metal-Metal p-type Bonds," B. K. Teo, M. B. Hall, R. F. Fenske, and L. F. Dahl, J. Organomet. Chem. 70, 413-420 (1974).

309."Electrochemical Oxidation of Organometallic Complexes, Carbene and Lewis Base Complexes of Chromium, Molybdenum and Tungsten Carbonyls," M. K. Lloyd, J. A. McCleverty, A. F. Orchard, J. A. Connor, M. B. Hall, I. H. Hillier, E. M. Jones, and G. K. McEwen, J. Chem. Soc. (Dalton), 1743-1747 (1973).

310."Ab initio Molecular Orbital Study of the Geometry of the Interhalogens," M. F. Guest, M. B. Hall, and I. H. Hillier, J. Chem. Soc. (Faraday II), 1829-1834 (1973).

311."High Energy Photoelectron Spectroscopy of Transition Metal Complexes III. The Direct Measurement and Interpretation of the Core Level Shifts Between Free and Complexed CO, and the Bonding in Some Substituted Manganese Pentacarbonyls," J. A. Connor, M. B. Hall, I. H. Hillier, W. N. E. Meredith, M. Barber, and Q. Herd, J. Chem. Soc. (Faraday II), 1677-1684 (1973).

312."On the Use of Koopman's Theorem to Interpret Core Electron Ionization Potentials," L. J. Aarons, M. F. Guest, M. B. Hall, and I. H. Hillier, J. Chem. Soc. (Faraday II), 563-568 (1973).

313."A Theoretical Study of the Geometry of PH3, PF3 and of their Ground Ionic States," L. J. Aarons, M. F. Guest, M. B. Hall, and I. H. Hillier, J. Chem. Soc. (Faraday II), 643-647 (1973).

314."On the Assignment of the He(I) Photoelectron Spectrum of Silicon Tetrafluoride," M. B. Hall, M. F. Guest, I. H. Hillier, D. R. Lloyd, A. F. Orchard, and A. W. Potts, J. of Elect. Spect. 1, 497-499 (1973).

315."High Energy Photoelectron Spectroscopy of Transition Metal Complexes. Part 2. Metallocenes," L. Derrick, J. A. Connor, M. B. Hall, and I. H. Hillier, J. Chem. Soc. (Faraday II), 559-562 (1973).

316."Ab initio Molecular Orbital Calculations of Transition Metal Complexes IV. The Electronic Structure of Mn(CO)5H, Mn(CO)5CH3, Mn(CO)5Cl and Mn(CO)5CN," M. F. Guest, M. B. Hall, and I. H. Hillier, Mol. Phys. 25, 629-640 (1973).

317."Photoelectron Studies of Boron Compounds, Part 4. Experimental and Theoretical Studies of Diboron Tetrachloride and Diboron Tetrafluoride," N. Laynaugh, D. R. Lloyd, M. F. Guest, M. B. Hall, and I. H. Hillier, J. Chem. Soc. (Faraday II), 2192-2199 (1972).

318."High Energy Photoelectron Spectroscopy of Transition Metal Complexes, Part 1. Bonding in Substituted and Unsubstituted First Row Carbonyls," M. Barber, J. A. Connor, M. F. Guest, M. B. Hall, I. H. Hillier, and W. N. E. Meredith, Disc. of Faraday Soc., No. 54, 219-226 (1972).

319."The Bonding and Photoelectron Spectra of Mn(CO)5H and Mn(CO)5CH3," M. B. Hall, M. F. Guest, and I. H. Hillier, Chem. Phys. Letters 15, 592-593 (1972).

320."Force Constants and the Electronic Structure of Carbonyl Groups. d6 Carbonyl Halides and Dihalides," M. B. Hall and R. F. Fenske, Inorg. Chem. 11, 1619-1624 (1972).

321."Electronic Structure and Bonding in Methyl- and Perfluoromethyl Pentacarbonylmanganese," M. B. Hall and R. F. Fenske, Inorg. Chem. 11, 768-775 (1972).