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.
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.
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.
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).
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
Szatkowskit, L.; Hall, M. B., Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen. Inorganic Chemistry 2017,56 (16), 9653-9659.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
Szatkowski, L.; Hall, M. B., Dehalogenation of chloroalkanes by nickel( I) porphyrin derivatives, a computational study. Dalton Transactions 2016,45 (42), 16869-16877.
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).
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.
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.
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.
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.
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.
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.
Szatkowski, L.; Hall, M. B., Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. Inorganic Chemistry 2015,54 (13), 6380-6385.
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.
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).
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.
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.
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.
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).
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.
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.
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.
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.
Xu, Z. G.; Hall, M. B., Computational study of the cycloaddition reactivity of the osmium silylyne. Inorganica Chimica Acta 2014,422, 40-46.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Keith, J. M.; Hall, M. B., Potential Hydrogen Bottleneck in Nickel-Iron Hydrogenase. Inorganic Chemistry 2010,49 (14), 6378-6380.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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-+.
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-+.
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.
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-+.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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-+.
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.
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.
Siegbahn, P. E. M.; Tye, J. W.; Hall, M. B., Computational studies of [NiFe] and [FeFe] hydrogenases. Chemical Reviews 2007,107 (10), 4414-4435.
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.
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.
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.
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.
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.
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.
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-+.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Webster, C. E.; Hall, M. B., De Novo design in organometallic chemistry: stabilizing iridium(V). Coordination Chemistry Reviews 2003,238, 315-331.
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.
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.
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.
Hall, M. B.; Fan, H. J., Density functional studies of iridium catalyzed alkane dehydrogenation. Adv Inorg Chem 2003,54, 321-349.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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-+.
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.
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.
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.
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.
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.
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.
Niu, S. Q.; Hall, M. B., Theoretical studies on reactions of transition-metal complexes. Chemical Reviews 2000,100 (2), 353-405.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Strout, D. L.; Hall, M. B., Structure and stability of lanthanum-carbon cations. Journal of Physical Chemistry A 1998,102 (3), 641-645.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Couty, M.; Hall, M. B., Generalized molecular orbital theory .2. Journal of Physical Chemistry A 1997,101 (37), 6936-6944.
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.
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.
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.
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.
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.
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.
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.
Couty, M.; Hall, M. B., Basis sets for transition metals: Optimized outer p functions. Journal of Computational Chemistry 1996,17 (11), 1359-1370.
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.
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.
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.
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.
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.
Bytheway, I.; Hall, M. B., Electronic-Structures of Peroxonickel(Ii) Bis(Isocyanide) Complexes. Inorganic Chemistry 1995,34 (14), 3741-3746.
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.
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.
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.
Lin, Z. Y.; Hall, M. B., Stabilities of Metallacyclobutadiene and Metallatetrahedrane Complexes. Organometallics 1994,13 (7), 2878-2884.
Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes - a Theoretical View. Coordination Chemistry Reviews 1994,135, 845-879.
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.
Cotton, F. A.; Hall, M. B.; Pietsch, M. A., Electronic-Structures of Tetrachlorobis(Phosphine)Niobium(Iv) Complexes. Inorganic Chemistry 1994,33 (7), 1473-1475.
Bytheway, I.; Hall, M. B., Theoretical Calculations of Metal-Dioxygen Complexes. Chemical Reviews 1994,94 (3), 639-658.
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.
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.
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.
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.
Richardson, N. A.; Hall, M. B., The Potential-Energy Surface of Xenon Dichloride. J Phys Chem-Us 1993,97 (42), 10952-10954.
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.
Lin, Z. Y.; Hall, M. B., Geometric Distortions in 4-Legged Piano-Stool Cyclopentadienyl Transition-Metal Complexes. Organometallics 1993,12 (1), 19-23.
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.
Lin, Z. Y.; Hall, M. B., Structure and Bonding in Chain-Like Polyhalonium Cations and Polyhalide Anions. Polyhedron 1993,12 (12), 1499-1504.
Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .6. Cpml6-Nhn (N = 4-6) Complexes. Organometallics 1993,12 (10), 4046-4050.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Lin, Z. Y.; Hall, M. B., Transition-Metal Polyhydride Complexes .5. Complexes with a Cyclopentadienyl Ligand. Organometallics 1992,11 (11), 3801-3804.
Lin, Z. Y.; Hall, M. B., Structure and Bonding in M8c12 Clusters. Journal of the American Chemical Society 1992,114 (25), 10054-10055.
Song, J.; Hall, M. B., Bond-Stretch Isomers of Transition-Metal Complexes - Do They Exist. Inorganic Chemistry 1991,30 (23), 4433-4437.
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.
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.
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.
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.
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.
Lin, Z. Y.; Hall, M. B., Hydride Locations and Bonding Studies in Some Silyl Polyhydride Rhenium Complexes. Inorganic Chemistry 1991,30 (11), 2569-2572.
Lin, Z. Y.; Hall, M. B., Closed-Shell Electronic-Structures for Linear Lnmxmln Dinuclear Transition-Metal Complexes. Inorganic Chemistry 1991,30 (20), 3817-3822.
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.
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.
Low, A. A.; Hall, M. B., Origin of Inequivalent Chromium Carbonyl Bond Lengths in Chlorotetracarbonylethylidynechromium. Organometallics 1990,9 (3), 701-708.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Williamson, R. L.; Hall, M. B., Geometry Optimization of Organometallic Complexes - a Study of Basis-Sets. International Journal of Quantum Chemistry 1987, 503-512.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Hall, M. B., Charge-Densities in Simple Molecules and Metal-Complexes. Chem Scripta 1986,26 (3), 389-394.
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.
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.
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.
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.
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.
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.
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.
Powell, C. B.; Hall, M. B., Molecular-Orbital Calculations on Dinitrogen-Bridged Transition-Metal Dimers. Inorganic Chemistry 1984,23 (26), 4619-4627.
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.
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.
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.
Hall, M. B., Theoretical Interpretation of Charge-Densities. Acta Crystallogr A 1984,40, C155-C155.
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.
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.
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.
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.
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.
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.
Kok, R. A.; Hall, M. B., A Theoretical Investigation of the Bond Length of Dichromium. J Phys Chem-Us 1983,87 (5), 715-717.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Morrissherwood, B. J.; Hall, M. B., Theoretical-Study of the Structure of Tetraborane(10). Chem Phys Lett 1981,84 (1), 194-196.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Hall, M. B., Generalized Molecular-Orbital Theory. Chem Phys Lett 1979,61 (3), 461-464.
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.
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.
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.
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.
Hall, M. B., Generalized-Molecular-Orbital Theory - Simple Multiconfiguration Self-Consistent-Field Method. International Journal of Quantum Chemistry 1978,14 (5), 613-621.
Hall, M. B., Valence Shell Electron Pair Repulsions and Pauli Exclusion Principle. Journal of the American Chemical Society 1978,100 (20), 6333-6338.
Hall, M. B., Stereochemical Activity of S-Orbitals. Inorganic Chemistry 1978,17 (8), 2261-2269.