HR job title
- Professor
- Contact Info
- 1 979 845 1843
Hall, Michael Professor
Positions
- Professor, Chemistry, College of Arts and Sciences
Our group applies "state-of-the-art" theoretical techniques to chemical problems of current interest to practicing inorganic, organometallic, and biological chemists. We also develop new algorithms that are especially suited to electronic structure problems in large transition metal molecules.
- Overview
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- Works By Students
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Overview
Publications
selected publications
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academic article
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Quiroz, M., Jana, M., Liu, K., Bhuvanesh, N., Hall, M. B., & Darensbourg, M. Y.
(2024).
Site specific redox properties in ligand differentiated di-nickel complexes inspired by the acetyl CoA synthase active site
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Tong, Y., Powell, C. B., Powell, G. L., & Hall, M. B.
(2024).
Theoretical Investigation of Linear Relationships between the Dihedral Torsion Angles and Diosmium Bond Distances in Diosmium Sawhorse Complexes. Inorganic Chemistry.
63(4), 1898-1908.
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Guerrero-Almaraz, P., Quiroz, M., Rodriguez, D. R., Jana, M., Hall, M. B., & Darensbourg, M. Y.
(2023).
Sulfur Lone Pairs Control Topology in Heterotrimetallic Complexes: An Experimental and Theoretical Study. ACS Organic & Inorganic Au.
3(6), 393-402.
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Liu, Y., Gallo, A. A., Liu, Y., Hall, M. B., & Johnson, B. R.
(2023).
QM evaluation of the intramolecular aromatic - interactions of Ir(I) complex transition states. 1291, 135907-135907.
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Saint-Denis, T. G., Zhang, B., Settineri, N. S., Handford, R. C., Hall, M. B., & Tilley, T. D.
(2023).
Dimetalloylene (M-E-M) Complexes of Heavier Main Group Elements Ge, Sn, Pb, Bi via Cleavage of E-X Bonds (X=N(SiMe3 )2 , OtBu) with an Iridium Hydride. 29(49), e202301863.
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Quiroz, M., Lockart, M. M., Xue, S., Jones, D., Guo, Y., Pierce, B. S., ... Darensbourg, M. Y.
(2023).
Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic NiII, PdII and PtII tetrathiolate bridges. 14(34), 9167-9174.
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Ninkovi, D. B., Moncho, S., Petrovi, P., Hall, M. B., Zari, S. D., & Brothers, E. N.
(2023).
Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results. Inorganic Chemistry.
62(13), 5058-5066.
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Wititsuwannakul, T., Hall, M. B., & Gladysz, J. A.
(2022).
Mechanism of Coupling of Methylidene to Ethylene Ligands in Dimetallic Assemblies; Computational Investigation of a Model for a Key Step in Catalytic C1 Chemistry. Journal of the American Chemical Society.
144(40), 18672-18687.
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Milovanovi, M. R., Stankovi, I. M., ivkovi, J. M., Ninkovi, D. B., Hall, M. B., & Zari, S. D.
(2022).
Water: new aspect of hydrogen bonding in the solid state. IUCrJ.
9(Pt 5), 639-647.
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Burns, J. D., Tereshatov, E. E., Zhang, B., Tabacaru, G. C., McIntosh, L. A., Schultz, S. J., ... Yennello, S. J.
(2022).
Complexation of Astatine(III) with Ketones: Roles of NO3- Counterion and Exploration of Possible Binding Modes. 61(31), 12087-12096.
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Quiroz, M., Lockart, M. M., Saber, M. R., Vali, S. W., Elrod, L. C., Pierce, B. S., Hall, M. B., & Darensbourg, M. Y.
(2022).
Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes. 119(25), e2201240119.
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Estrada, A. L., Wititsuwannakul, T., Kromm, K., Hampel, F., Hall, M. B., & Gladysz, J. A.
(2022).
Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid [(5-C5H5)Re(NO)(PPh3)]. Dalton Transactions.
51(18), 7305-7320.
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Gunasekara, T., Tong, Y., Speelman, A. L., Erickson, J. D., Appel, A. M., Hall, M. B., & Wiedner, E. S.
(2022).
Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex. ACS Catalysis.
12(5), 2729-2740.
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Tereshatov, E. E., Burns, J. D., Vonder Haar, A. L., Schultz, S. J., McIntosh, L. A., Tabacaru, G. C., ... Yennello, S. J.
(2022).
Separation, speciation, and mechanism of astatine and bismuth extraction from nitric acid into 1-octanol and methyl anthranilate. Separation and Purification Technology.
282, 120088-120088.
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Martinez, Z. M., Folsom, T. M., Tong, Y., Archambeau, A. K., Darensbourg, D. J., Hall, M. B., Powell, C. B., & Powell, G. L.
(2022).
Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms. Inorganic Chemistry.
61(1), 246-253.
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Yang, X., Chin, R. M., & Hall, M. B.
(2022).
Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding. Polyhedron.
212, 115585-115585.
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Bonde, N. J., Hall, M. B., Yang, X., Brennessel, W. W., McClendon, N. N., & Chin, R. M.
(2021).
Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands. 40(19), 3341-3350.
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Zhu, Y., Ehnbom, A., Fiedler, T., Shu, Y. i., Bhuvanesh, N., Hall, M. B., & Gladysz, J. A.
(2021).
Platinum(II) alkyl complexes of chelating dibridgehead diphosphines P((CH2)n)3P (n = 14, 18, 22); facile cis/trans isomerizations interconverting gyroscope and parachute like adducts. Dalton Transactions.
50(36), 12457-12477.
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Castillo Molina, D. A., Wititsuwannakul, T., Hampel, F., Hall, M. B., & Gladysz, J. A.
(2021).
Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products. Chemistry - A European Journal.
27(53), 13399-13417.
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Collins, B. K., Mastry, M. C., Ehnbom, A., Bhuvanesh, N., Hall, M. B., & Gladysz, J. A.
(2021).
Frontispiece: Macrocyclic Complexes Derived from Four cisL2Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries. Chemistry - A European Journal.
27(39),
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Collins, B. K., Clough Mastry, M., Ehnbom, A., Bhuvanesh, N., Hall, M. B., & Gladysz, J. A.
(2021).
Macrocyclic Complexes Derived from Four cis-L2 Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries. Chemistry - A European Journal.
27(39), 10021-10039.
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Yang, X., Burns, C. P., Nippe, M., & Hall, M. B.
(2021).
Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent?. Inorganic Chemistry.
60(13), 9394-9401.
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Yang, X., DeLaney, C. R., Burns, K. T., Elrod, L. C., Mo, W., Naumann, H., ... Darensbourg, M. Y.
(2021).
Self-Assembled Nickel-4 Supramolecular Squares and Assays for HER Electrocatalysts Derived Therefrom. Inorganic Chemistry.
60(10), 7051-7061.
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Wititsuwannakul, T., Hall, M. B., & Gladysz, J. A.
(2021).
Computational Investigation of Dichloromethane Ligand Substitution in the Enantiopure Cation [(5-C5H5)Re(NO)(PPh3)(ClCH2Cl)]+, a Functional Equivalent of a Chiral Lewis Acid. Organometallics.
40(6), 742-759.
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Zarcone, S. R., Chu, G. M., Ehnbom, A., Cardenal, A., Fiedler, T., Bhuvanesh, N., Hall, M. B., & Gladysz, J. A.
(2021).
Toward Frameworks with Multiple Aligned and Interactive Fe(CO)3 Rotators: Syntheses and Structures of Diiron Complexes Linked by Two trans-Diaxial ,-Diphosphine Ligands Ar2P(CH2)nPAr2. Inorganic Chemistry.
60(5), 3314-3330.
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Orrison, C., Meeder, J. R., Zhang, B., Puthenpurayil, J., Hall, M. B., Nippe, M., & Son, D. H.
(2021).
Efficient Redox-Neutral Photocatalytic Formate to Carbon Monoxide Conversion Enabled by Long-Range Hot Electron Transfer from Mn-Doped Quantum Dots. Journal of the American Chemical Society.
143(27), 10292-10300.
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Yruegas, S., Tang, H., Bornovski, G. Z., Su, X., Sung, S., Hall, M. B., Nippe, M., & Martin, C. D.
(2021).
Nickel-Borolide Complexes and Their Complex Electronic Structure. Inorganic Chemistry.
60(21), 16160-16167.
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Song, Y., Yang, X., Shen, Y., Dong, M., Lin, Y., Hall, M. B., & Wooley, K. L.
(2020).
Invoking Side-Chain Functionality for the Mediation of Regioselectivity during Ring-Opening Polymerization of Glucose Carbonates. Journal of the American Chemical Society.
142(40), 16974-16981.
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Wititsuwannakul, T., Hall, M. B., & Gladysz, J. A.
(2020).
A computational study of hydrogen bonding motifs in halide, tetrafluoroborate, hexafluorophosphate, and tetraarylborate salts of chiral cationic ruthenium and cobalt guanidinobenzimidazole hydrogen bond donor catalysts; acceptor properties of the "BArf' anion. 187, 114618-114618.
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Zhang, S., Li, H., Appel, A. M., Hall, M. B., & Bullock, R. M.
(2020).
Controlling P-C/C-H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations. Organometallics.
39(18), 3306-3314.
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Burns, J. D., Tereshatov, E. E., McCarthy, M. A., McIntosh, L. A., Tabacaru, G. C., Yang, X., Hall, M. B., & Yennello, S. J.
(2020).
Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO. Chemical Communications.
56(63), 9004-9007.
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Tang, H., Porter, T. M., Kubiak, C. P., & Hall, M. B.
(2020).
Full Conformational Analyses of the Ultrafast Isomerization in Penta-coordinated Ru(S2C2(CF3)2)(CO)(PPh3)2: One Compound, Two Crystal Structures, Three CO Frequencies, 24 Stereoisomers, and 48 Transition States. Inorganic Chemistry.
59(16), 11757-11769.
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Stankovi, I. M., Niu, S., Hall, M. B., & Zari, S. D.
(2020).
Role of aromatic amino acids in amyloid self-assembly. International Journal of Biological Macromolecules.
156, 949-959.
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Blagojevi Filipovi, J. P., Hall, M. B., & Zari, S. D.
(2020).
Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. Physical Chemistry, Chemical Physics - PCCP.
22(24), 13721-13728.
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Wititsuwannakul, T., Mukherjee, T., Hall, M. B., & Gladysz, J. A.
(2020).
Computational Investigations of Enantioselection in Carbon-Carbon Bond Forming Reactions of Ruthenium Guanidinobenzimidazole Second Coordination Sphere Hydrogen Bond Donor Catalysts. Organometallics.
39(8), 1149-1162.
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Tang, H., Brothers, E. N., Grapperhaus, C. A., & Hall, M. B.
(2020).
Electrocatalytic Hydrogen Evolution and Oxidation with Rhenium Tris(thiolate) Complexes: A Competition between Rhenium and Sulfur for Electrons and Protons. 10(6), 3778-3789.
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Ninkovi, D. B., Blagojevi Filipovi, J. P., Hall, M. B., Brothers, E. N., & Zari, S. D.
(2020).
What Is Special about Aromatic-Aromatic Interactions? Significant Attraction at Large Horizontal Displacement. ACS Central Science.
6(3), 420-425.
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Prybil, J. W., Wallace, R., Warren, A., Klingman, J., Vaillant, R., Hall, M. B., ... Chin, R. M.
(2020).
Silylation of Pyridine, Picolines, and Quinoline with a Zinc Catalyst. ACS Omega.
5(3), 1528-1539.
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Yang, X., & Hall, M. B.
(2019).
Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene. Inorganic Chemistry.
58(24), 16553-16558.
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Filipovic, J., Hall, M. B., & Zaric, S. D.
(2019).
Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations. Crystal Growth and Design.
19(10), 5619-5628.
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Niu, S., Nelson, A. E., De La Torre, P., Li, H., Works, C. F., & Hall, M. B.
(2019).
Photoinduced Terminal Hydride of [FeFe]-Hydrogenase Biomimetic Complexes. Inorganic Chemistry.
58(20), 13737-13741.
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Weisbach, N., Kuhn, H., Amini, H., Ehnbom, A., Hampel, F., Reibenspies, J. H., Hall, M. B., & Gladysz, J. A.
(2019).
Triisopropylsilyl (TIPS) Alkynes as Building Blocks for Syntheses of Platinum Triisopropylsilylpolyynyl and Diplatinum Polyynediyl Complexes. Organometallics.
38(17), 3294-3310.
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Yang, X., Elrod, L. C., Le, T., Vega, V. S., Naumann, H., Rezenom, Y., ... Darensbourg, M. Y.
(2019).
Controlling O2 Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites. Journal of the American Chemical Society.
141(38), 15338-15347.
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Popescu, C. V., Ding, S., Ghosh, P., Hall, M. B., & Cohara, M.
(2019).
Mssbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution. Inorganic Chemistry.
58(10), 7069-7077.
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Ehnbom, A., Hall, M. B., & Gladysz, J. A.
(2019).
Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes. Organic Letters.
21(3), 753-757.
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Yang, X., Elrod, L. C., Reibenspies, J. H., Hall, M. B., & Darensbourg, M. Y.
(2019).
Oxygen uptake in complexes related to [NiFeS]- and [NiFeSe]-hydrogenase active sites. Chemical Science.
10(5), 1368-1373.
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Antonijevi, I. S., Malenov, D. P., Hall, M. B., & Zari, S. D.
(2019).
Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. 75(Pt 1), 1-7.
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Stollenz, M., Joshi, H., Ehnbom, A., Fiedler, T., Kharel, S., Reibenspies, J. H., ... Gladysz, J. A.
(2019).
Platinum complexes containing or derived from olefinic phosphines P(X)((CH2)6CH=CH2)2 (X = OH, Ph, (CH2)6CH=CH2); ring closing metatheses, structures, and trans/cis isomerizations. 158, 325-333.
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Malenov, D. P., Veljkovi, D., Hall, M. B., Brothers, E. N., & Zari, S. D.
(2019).
Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). Physical Chemistry, Chemical Physics - PCCP.
21(3), 1198-1206.
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Filipovic, J., Hall, M. B., & Zaric, S. D.
(2019).
Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings. Advances in inorganic chemistry.
73, 159-189.
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Malenov, D. P., Janjic, G. V., Medakovic, V. B., Hall, M. B., & Zaric, S. D.
(2018).
Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (vol 345, pg 318, 2018). COORDINATION CHEMISTRY REVIEWS.
376, 590-590.
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Brazzolotto, D., Wang, L., Tang, H., Gennari, M., Queyriaux, N., Philouze, C., ... Duboc, C.
(2018).
Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process. ACS Catalysis.
8(11), 10658-10667.
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Li, H., Obligacion, J. V., Chirik, P. J., & Hall, M. B.
(2018).
Cobalt Pincer Complexes in Catalytic C-H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes. ACS Catalysis.
8(11), 10606-10618.
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Ghosh, P., Ding, S., Quiroz, M., Bhuvanesh, N., Hsieh, C., Palacios, P. M., ... Hall, M. B.
(2018).
Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N2 S2 -Fe(NO)2. Chemistry - A European Journal.
24(60), 16003-16008.
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Burns, C. P., Yang, X., Sung, S., Wofford, J. D., Bhuvanesh, N. S., Hall, M. B., & Nippe, M.
(2018).
Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex. Chemical Communications.
54(77), 10893-10896.
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Malenov, D. P., Hall, M. B., & Zaric, S. D.
(2018).
Influence of metal ion on chelate-aryl stacking interactions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
118(16),
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Sil, D., Martinez, Z., Ding, S., Bhuvanesh, N., Darensbourg, D. J., Hall, M. B., & Darensbourg, M. Y.
(2018).
Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. Journal of the American Chemical Society.
140(31), 9904-9911.
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Burns, C. P., Yang, X., Wofford, J. D., Bhuvanesh, N. S., Hall, M. B., & Nippe, M.
(2018).
Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes. Angewandte Chemie International Edition.
57(27), 8144-8148.
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Harrison, D. J., Daniels, A. L., Guan, J., Gabidullin, B. M., Hall, M. B., & Baker, R. T.
(2018).
Nickel Fluorocarbene Metathesis with Fluoroalkenes. Angewandte Chemie.
130(20), 5874-5878.
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Guan, J., Zaric, S. D., Brothers, E. N., & Hall, M. B.
(2018).
Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
118(9), e25605-e25605.
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Harrison, D. J., Daniels, A. L., Guan, J., Gabidullin, B. M., Hall, M. B., & Baker, R. T.
(2018).
Nickel Fluorocarbene Metathesis with Fluoroalkenes. Angewandte Chemie International Edition.
57(20), 5772-5776.
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Peng, Q., Wang, Z., Zari, S. D., Brothers, E. N., & Hall, M. B.
(2018).
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.
140(11), 3929-3939.
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Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E. N., Zari, S. D., Evans, M. E., ... George, M. W.
(2018).
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.
140(5), 1842-1854.
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Malenov, D. P., Antonijevic, I. S., Hall, M. B., & Zaric, S. D.
(2018).
Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets. CrystEngComm.
20(31), 4506-4514.
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Ghosh, P., Ding, S., Chupik, R. B., Quiroz, M., Hsieh, C., Bhuvanesh, N., Hall, M. B., & Darensbourg, M. Y.
(2017).
A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts. Chemical Science.
8(12), 8291-8300.
-
Tang, H., & Hall, M. B.
(2017).
Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis?. Journal of the American Chemical Society.
139(49), 18065-18070.
-
Ding, S., Ghosh, P., Darensbourg, M. Y., & Hall, M. B.
(2017).
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.
114(46), E9775-E9782.
-
Ninkovi, D. B., Moncho, S., Petrovi, P. V., Zari, S. D., Hall, M. B., & Brothers, E. N.
(2017).
Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry.
56(15), 9264-9272.
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Szatkowski, L., & Hall, M. B.
(2017).
Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen. Inorganic Chemistry.
56(16), 9653-9659.
-
Malenov, D. P., Janjic, G. V., Medakovic, V. B., Hall, M. B., & Zaric, S. D.
(2017).
Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes. COORDINATION CHEMISTRY REVIEWS.
345, 318-341.
-
Ninkovi, D. B., Malenov, D. P., Petrovi, P. V., Brothers, E. N., Niu, S., Hall, M. B., Beli, M. R., & Zari, S. D.
(2017).
Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal.
23(46), 11046-11053.
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Lunsford, A. M., Goldstein, K. F., Cohan, M. A., Denny, J. A., Bhuvanesh, N., Ding, S., Hall, M. B., & Darensbourg, M. Y.
(2017).
Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes. Dalton Transactions.
46(16), 5175-5182.
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Stankovic, I., Hall, M. B., Zaric, S., & Zaric, S. D.
(2017).
Construction of Amyloid PDB Files Database. 13(1),
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Szatkowski, L., & Hall, M. B.
(2016).
Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study. Dalton Transactions.
45(42), 16869-16877.
-
Ding, S., Ghosh, P., Lunsford, A. M., Wang, N., Bhuvanesh, N., Hall, M. B., & Darensbourg, M. Y.
(2016).
Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H2 Production Electrocatalysts. Journal of the American Chemical Society.
138(39), 12920-12927.
-
Ninkovi, D. B., Vojislavljevi-Vasilev, D. Z., Medakovi, V. B., Hall, M. B., Brothers, E. N., & Zari, S. D.
(2016).
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. Physical Chemistry, Chemical Physics - PCCP.
18(37), 25791-25795.
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Yuan, S., Zou, L., Li, H., Chen, Y., Qin, J., Zhang, Q., ... Zhou, H.
(2016).
Inside Back Cover: Flexible Zirconium MetalOrganic Frameworks as Bioinspired Switchable Catalysts (Angew. Chem. Int. Ed. 36/2016). Angewandte Chemie International Edition.
55(36), 10919-10919.
-
Yuan, S., Zou, L., Li, H., Chen, Y., Qin, J., Zhang, Q., ... Zhou, H.
(2016).
Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts. Angewandte Chemie International Edition.
55(36), 10776-10780.
-
Ninkovic, D. B., Moncho, S., Petrovic, P. V., Zaric, S. D., Hall, M. B., & Brothers, E. N.
(2016).
Carbon-hydrogen bond activation by a titanium neopentylidene complex. Journal of Coordination Chemistry.
69(11-13), 1759-1768.
-
Zhang, S., Li, H., Appel, A. M., Hall, M. B., & Bullock, R. M.
(2016).
Facile P-C/C-H Bond-Cleavage Reactivity of Nickel Bis(diphosphine) Complexes. Chemistry - A European Journal.
22(28), 9493-9497.
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Lunsford, A. M., Beto, C. C., Ding, S., Erdem, ., Wang, N., Bhuvanesh, N., Hall, M. B., & Darensbourg, M. Y.
(2016).
Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase. Chemical Science.
7(6), 3710-3719.
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Sredojevi, D. N., Petrovi, P. V., Janji, G. V., Brothers, E. N., Hall, M. B., & Zari, S. D.
(2016).
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. Journal of Molecular Modeling.
22(1), 30-9.
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Crouthers, D. J., Ding, S., Denny, J. A., Bethel, R. D., Hsieh, C., Hall, M. B., & Darensbourg, M. Y.
(2015).
A reduced 2Fe2S cluster probe of sulfur-hydrogen versus sulfur-gold interactions. Angewandte Chemie International Edition.
54(38), 11102-11106.
-
Li, H., & Hall, M. B.
(2015).
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.
137(38), 12330-12342.
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Szatkowski, L., & Hall, M. B.
(2015).
Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. Inorganic Chemistry.
54(13), 6380-6385.
-
Bethel, R. D., Crouthers, D. J., Hsieh, C., Denny, J. A., Hall, M. B., & Darensbourg, M. Y.
(2015).
Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties. Inorganic Chemistry.
54(7), 3523-3535.
-
Li, H., & Hall, M. B.
(2015).
Computational Mechanistic Studies on Reactions of Transition Metal Complexes with Noninnocent Pincer Ligands: Arorriatization Dearomatization or Not. ACS Catalysis.
5(3), 1895-1913.
-
Moncho, S., Brothers, E. N., & Hall, M. B.
(2015).
Addition of ethylene to a -conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. Journal of Molecular Modeling.
21(5), 107.
-
Liu, C., Liu, T., & Hall, M. B.
(2015).
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.
11(1), 205-214.
-
Zheng, D., Wang, N., Wang, M., Ding, S., Ma, C., Darensbourg, M. Y., Hall, M. B., & Sun, L.
(2014).
Intramolecular iron-mediated C-H bond heterolysis with an assist of pendant base in a [FeFe]-hydrogenase model. Journal of the American Chemical Society.
136(48), 16817-16823.
-
Pitts, A. L., Wriglesworth, A., Sun, X., Calladine, J. A., Zari, S. D., George, M. W., & Hall, M. B.
(2014).
Carbon-hydrogen activation of cycloalkanes by cyclopentadienylcarbonylrhodium--a lifetime enigma. Journal of the American Chemical Society.
136(24), 8614-8625.
-
Hsieh, C., Ding, S., Erdem, ., Crouthers, D. J., Liu, T., McCrory, C., ... Darensbourg, M. Y.
(2014).
Redox active iron nitrosyl units in proton reduction electrocatalysis. Nature Communications.
5(1), 3684.
-
Hayes, P. G., Xu, Z., Beddie, C., Keith, J. M., Hall, M. B., & Tilley, T. D.
(2013).
The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex. Journal of the American Chemical Society.
135(32), 11780-11783.
-
Pulukkody, R., Kyran, S. J., Bethel, R. D., Hsieh, C., Hall, M. B., Darensbourg, D. J., & Darensbourg, M. Y.
(2013).
Carbon monoxide induced reductive elimination of disulfide in an N-heterocyclic carbene (NHC)/thiolate dinitrosyl iron complex (DNIC). Journal of the American Chemical Society.
135(22), 8423-8430.
-
DeBord, J. D., Verkhoturov, S. V., Perez, L. M., North, S. W., Hall, M. B., & Schweikert, E. A.
(2013).
Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions. Journal of Chemical Physics.
138(21), 214301-214301.
-
Sredojevi, D. N., Ninkovi, D. B., Janji, G. V., Zhou, J., Hall, M. B., & Zari, S. D.
(2013).
Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies. ChemPhysChem.
14(9), 1797-1800.
-
Dang, L. i., Shibl, M. F., Yang, X., Harrison, D. J., Alak, A., Lough, A. J., ... Hall, M. B.
(2013).
Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates. Inorganic Chemistry.
52(7), 3711-3723.
-
Walensky, J. R., Fafard, C. M., Guo, C., Brammell, C. M., Foxman, B. M., Hall, M. B., & Ozerov, O. V.
(2013).
Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers. Inorganic Chemistry.
52(5), 2317-2322.
-
Hsieh, C., Brothers, S. M., Reibenspies, J. H., Hall, M. B., Popescu, C. V., & Darensbourg, M. Y.
(2013).
Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes. Inorganic Chemistry.
52(4), 2119-2124.
-
Hsieh, C., Erdem, O. F., Harman, S. D., Singleton, M. L., Reijerse, E., Lubitz, W., ... Darensbourg, M. Y.
(2012).
Structural and spectroscopic features of mixed valent Fe(II)Fe(I) complexes and factors related to the rotated configuration of diiron hydrogenase. Journal of the American Chemical Society.
134(31), 13089-13102.
-
Adams, R. D., Fang, F., Zhang, Q., Hall, M. B., & Trufan, E.
(2012).
-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.
31(7), 2621-2630.
-
Dang, L. i., Shibl, M. F., Yang, X., Alak, A., Harrison, D. J., Fekl, U., Brothers, E. N., & Hall, M. B.
(2012).
The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex. Journal of the American Chemical Society.
134(10), 4481-4484.
-
Li Manni, G., Walensky, J. R., Kraft, S. J., Forrest, W. P., Prez, L. M., Hall, M. B., Gagliardi, L., & Bart, S. C.
(2012).
Computational insights into uranium complexes supported by redox-active -diimine ligands. Inorganic Chemistry.
51(4), 2058-2064.
-
Adams, R. D., Kan, Y., Zhang, Q., Hall, M. B., & Trufan, E.
(2012).
Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru3(CO)8(3-CMe)(-H)2(3-H)]2. Organometallics.
31(1), 50-53.
-
Dang, L. i., Yang, X., Zhou, J., Brothers, E. N., & Hall, M. B.
(2012).
Computational studies on ethylene addition to nickel bis(dithiolene). Journal of Physical Chemistry A.
116(1), 476-482.
-
Hess, J. L., Hsieh, C., Brothers, S. M., Hall, M. B., & Darensbourg, M. Y.
(2011).
Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mssbauer spectroscopy. Journal of the American Chemical Society.
133(50), 20426-20434.
-
Huang, S., Wang, X., Nesterov, V., Hrovat, D. A., Hall, M. B., & Richmond, M. G.
(2011).
Allyl Ligand Reactivity in Tantalum(V) Compounds: Experimental and Computational Evidence for Allyl Transfer to the Formamidinate Ligand in fac-Ta(NMe2)3(1-allyl)[iPrNC(H)NiPr] via a Metallo-Claisen Rearrangement. Organometallics.
30(21), 5832-5843.
-
Keith, J. M., Abu-Omar, M. M., & Hall, M. B.
(2011).
Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins. Inorganic Chemistry.
50(17), 7928-7930.
-
Brothers, S. M., Darensbourg, M. Y., & Hall, M. B.
(2011).
Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory. Inorganic Chemistry.
50(17), 8532-8540.
-
Adams, R. D., Pearl, W. C., Wong, Y. O., Zhang, Q., Hall, M. B., & Walensky, J. R.
(2011).
Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(-SbPh2)(-H) exhibits an unusual host-guest behavior. Journal of the American Chemical Society.
133(33), 12994-12997.
-
Hsieh, C., Chupik, R. B., Brothers, S. M., Hall, M. B., & Darensbourg, M. Y.
(2011).
cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(-SR)[Fe(NO)2] and an unexpected, abbreviated metalloadamantyl cluster, Ni2(-SR)4[Fe(NO)2]3. Dalton Transactions.
40(22), 6047-6053.
-
Liu, C., Peck, J., Wright, J. A., Pickett, C. J., & Hall, M. B.
(2011).
Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways. European Journal of Inorganic Chemistry.
2011(7), 1080-1093.
-
George, M. W., Hall, M. B., Portius, P., Renz, A. L., Sun, X., Towrie, M., & Yang, X.
(2011).
Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = 5-C5H5 or 5-C5Me5). Dalton Transactions.
40(8), 1751-1757.
-
George, M. W., Hall, M. B., Jina, O. S., Portius, P., Sun, X., Towrie, M., ... Zaric, S. D.
(2010).
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.
107(47), 20178-20183.
-
Huang, S., Keith, J. M., Hall, M. B., & Richmond, M. G.
(2010).
Ortho-Metalation Dynamics and Ligand Fluxionality in the Conversion of Os3(CO)10(dppm) to HOs3(CO)8[-PhP(C6H4-2,1)CH2PPh2]: Experimental and DFT Evidence for the Participation of Agostic C-H and -Aryl Intermediates at an Intact Triosmium Cluster. Organometallics.
29(18), 4041-4057.
-
Kraft, S. J., Walensky, J., Fanwick, P. E., Hall, M. B., & Bart, S. C.
(2010).
Crystallographic evidence of a base-free uranium(IV) terminal oxo species. Inorganic Chemistry.
49(17), 7620-7622.
-
Wang, Q., Wei, C., Prez, L. M., Rogers, W. J., Hall, M. B., & Mannan, M. S.
(2010).
Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps. Journal of Physical Chemistry A.
114(34), 9262-9269.
-
Yang, X., & Hall, M. B.
(2010).
Unexpected -oxo five-member ring intermediates for oxygen atom transfer between osmium complexes. 63(14-16), 2846-2853.
-
Keith, J. M., & Hall, M. B.
(2010).
Potential hydrogen bottleneck in nickel-iron hydrogenase. Inorganic Chemistry.
49(14), 6378-6380.
-
Surawatanawong, P., & Hall, M. B.
(2010).
Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model. Inorganic Chemistry.
49(12), 5737-5747.
-
Keith, J. M., Tomic, Z. D., Zaric, S. D., & Hall, M. B.
(2010).
Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems. Journal of Molecular Catalysis A: Chemical.
324(1-2), 15-23.
-
Liu, T., Li, B., Popescu, C. V., Bilko, A., Prez, L. M., Hall, M. B., & Darensbourg, M. Y.
(2010).
Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site. Chemistry - A European Journal.
16(10), 3083-3089.
-
Surawatanawong, P., Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2010).
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.
39(12), 3093-3104.
-
Wei, C. S., Jimnez-Hoyos, C. A., Videa, M. F., Hartwig, J. F., & Hall, M. B.
(2010).
Origins of the selectivity for borylation of primary over secondary C-H bonds catalyzed by Cp*-rhodium complexes. Journal of the American Chemical Society.
132(9), 3078-3091.
-
Surawatanawong, P., Tye, J. W., & Hall, M. B.
(2010).
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.
49(1), 188-198.
-
Yang, X., & Hall, M. B.
(2010).
Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex. Journal of the American Chemical Society.
132(1), 120-130.
-
Wu, H., & Hall, M. B.
(2009).
Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system - A density functional theory study. Canadian Journal of Chemistry.
87(10), 1460-1469.
-
Wu, H., & Hall, M. B.
(2009).
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.
113(43), 11706-11712.
-
Douglas, T. M., Chaplin, A. B., Weller, A. S., Yang, X., & Hall, M. B.
(2009).
Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes. Journal of the American Chemical Society.
131(42), 15440-15456.
-
Wu, H., & Hall, M. B.
(2009).
Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT. Dalton Transactions.
0(30), 5933-5942.
-
Yang, X., & Hall, M. B.
(2009).
Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage. 694(17), 2831-2838.
-
Yang, X., & Hall, M. B.
(2009).
Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer. Journal of the American Chemical Society.
131(31), 10901-10908.
-
Liu, T. L., Singleton, M. L., Li, B., Hall, M. B., & Darensbourg, M. Y.
(2009).
Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe] hydrogenase active site: Structures, reactivity and oxygen damage repair possibilities. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
237(23), 8296-8307.
-
Hall, M.
(2009).
Carbon-Hydrogen bond activation. Chemistry Central Journal.
3(Suppl 1), p46.
-
Liu, T., Li, B., Singleton, M. L., Hall, M. B., & Darensbourg, M. Y.
(2009).
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.
131(23), 8296-8307.
-
Vastine, B. A., & Hall, M. B.
(2009).
The molecular and electronic structure of carbon-hydrogen bond activation and transition metal assisted hydrogen transfer. COORDINATION CHEMISTRY REVIEWS.
253(7-8), 1202-1218.
-
Yang, X., & Hall, M. B.
(2009).
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.
113(10), 2152-2157.
-
Adams, R. D., Hall, M. B., Pearl, W. C., & Yang, X.
(2009).
Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group. Inorganic Chemistry.
48(2), 652-662.
-
Surawatanawong, P., & Hall, M. B.
(2008).
Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and "Ligand-Free" Palladium Intermediates. Organometallics.
27(23), 6222-6232.
-
Wu, H., & Hall, M. B.
(2008).
A new mechanism for the conversion of transition metal azides to imido complexes. Journal of the American Chemical Society.
130(49), 16452-16453.
-
Bengali, A. A., Hall, M. B., & Wu, H.
(2008).
Linkage Isomerization Reactions of M(CO)2L Complexes (M = (5-C5H5)Mn, (5-C5H5)Re, or (6-C6H6)Cr; L=2,3-Dihydrofuran): A Step-Scan FTIR and DFT Study. Organometallics.
27(22), 5826-5829.
-
Adams, R. D., Boswell, E. M., Hall, M. B., & Yang, X.
(2008).
Activation of hydrogen and related small molecules by the unsaturated cluster complex PtOs3(CO)7(PBu3t)(-PBu2t)(4-CHCMeCH). Organometallics.
27(19), 4938-4947.
-
Yang, X., & Hall, M. B.
(2008).
Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase. Journal of the American Chemical Society.
130(43), 14036-14037.
-
Vastine, B. A., & Hall, M. B.
(2008).
Density functional theory investigation into the mechanism for 2-alkyne to vinylidene isomerization by the addition of phenylacetylene to [(3-C3H5)Rh(PiPr3)2]. Organometallics.
27(17), 4325-4333.
-
Malkov, S. N., Zivkovi, M. V., Beljanski, M. V., Hall, M. B., & Zari, S. D.
(2008).
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.
14(8), 769-775.
-
Wu, H., & Hall, M. B.
(2008).
Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity?. 11(8), 790-804.
-
Adams, R. D., Boswell, E. M., Captain, B., Miao, S., Beddie, C., Webster, C. E., ... Zipse, D.
(2008).
Disulfido iron-manganese carbonyl cluster complexes:: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(3-S2)2. 693(16), 2732-2738.
-
Thomas, C. M., Liu, T., Hall, M. B., & Darensbourg, M. Y.
(2008).
Series of mixed valent Fe(II)Fe(I) complexes that model the Hox state of [FeFe]hydrogenase: redox properties, density-functional theory investigation, and reactivities with extrinsic CO. Inorganic Chemistry.
47(15), 7009-7024.
-
Perez, L. M., Webster, C. E., Low, A. A., & Hall, M. B.
(2008).
Theoretical study of the biologically important dioxo diiron diamond core structures. 120(4-6), 467-478.
-
Surawatanawong, P., Fan, Y., & Hall, M. B.
(2008).
Density functional study of the complete pathway for the Heck reaction with palladium diphosphines. Journal of Organometallic Chemistry.
693(8-9), 1552-1563.
-
Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2008).
Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy. Inorganic Chemistry.
47(7), 2380-2388.
-
Thomas, C. M., Liu, T., Hall, M. B., & Darensbourg, M. Y.
(2008).
Regioselective (12)CO/(13)CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the H(ox) state of [FeFe]-hydrogenase. Chemical Communications.
0(13), 1563-1565.
-
Yang, X., & Hall, M. B.
(2008).
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.
130(6), 1798-1799.
-
Blake, A. J., George, M. W., Hall, M. B., McMaster, J., Portius, P., Sun, X. Z., ... Zaric, S. D.
(2008).
Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations. Organometallics.
27(2), 189-201.
-
Vastine, B. A., Webster, C. E., & Hall, M. B.
(2007).
Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding Patterns. Journal of Chemical Theory and Computation.
3(6), 2268-2281.
-
Thomas, C. M., Darensbourg, M. Y., & Hall, M. B.
(2007).
Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state. Journal of Inorganic Biochemistry.
101(11-12), 1752-1757.
-
Niu, S., Derecskei-Kovacs, A., & Hall, M. B.
(2007).
A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study. Journal of Organometallic Chemistry.
692(21), 4760-4767.
-
Vastine, B. A., & Hall, M. B.
(2007).
Carbon-hydrogen bond activation: two, three, or more mechanisms?. Journal of the American Chemical Society.
129(40), 12068-12069.
-
Siegbahn, P., Tye, J. W., & Hall, M. B.
(2007).
Computational studies of [NiFe] and [FeFe] hydrogenases. CHEMICAL REVIEWS.
107(10), 4414-4435.
-
Adams, R. D., Captain, B., Hall, M. B., Trufan, E., & Yang, X.
(2007).
Synthesis, characterization, and electronic structures of a series of two-dimensional trimetallic cluster complexes, Ru3(CO)9(mu-SnPh2)3[Pt(PBu(t)3)]x, x = 0-3. Journal of the American Chemical Society.
129(40), 12328-12340.
-
Pardo, A., De Lacey, A. L., Fernndez, V. M., Fan, Y., & Hall, M. B.
(2007).
Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory. Journal of Biological Inorganic Chemistry.
12(6), 751-760.
-
Thomas, C. M., Ruediger, O., Liu, T., Carson, C. E., Hall, M. B., & Darensbourg, M. Y.
(2007).
Synthesis of carboxylic acid-modified [FeFe]-hydrogenase model complexes amenable to surface immobilization. Organometallics.
26(16), 3976-3984.
-
Adams, R. D., Captain, B., Smith, M. D., Beddie, C., & Hall, M. B.
(2007).
Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity. Journal of the American Chemical Society.
129(18), 5981-5991.
-
Yang, X., & Hall, M. B.
(2007).
An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. Journal of the American Chemical Society.
129(6), 1560-1567.
-
Vastine, B. A., & Hall, M. B.
(2007).
Bader's analysis of transition state complexes in C-H bond activation chemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 947-947.
-
Darensbourg, M. Y., Thomas, C. W., Rudinger, O., Green, K. N., Liu, T. B., Tye, J. W., & Hall, M. B.
(2007).
Biomimetics of the 2Fe2S subsite of the [FeFe]Hydrogenase H cluster containing redox active ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 254-254.
-
Zaric, S. D., Milcic, M., Stevic, M., Holclajtner-Antunovic, I., & Hall, M. B.
(2007).
Comparison of Fenske-Hall and density functional calculations on polyoxometalate anion. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 943-943.
-
Wu, H., & Hall, M. B.
(2007).
INOR 1058-Kinetic C-H oxidative addition vs. thermodynamic C-X oxidative addition to Ir(I) and Rh(I) systems: A density functional theory study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 226-226.
-
Thomas, C. M., Darensbourg, M. Y., & Hall, M. B.
(2007).
INOR 1210-Diiron model complexes related to Fe-only hydrogenase: Understanding key differences from the enzyme active site. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 80-80.
-
Hall, M. B., Webster, C. E., & Zaric, S. D.
(2007).
Theoretical identification of the intermediates and the reaction mechanism in the carbon-hydrogen bond activation by the photochemically generated hydrotris(3,5-dimethylpyrazol-1-yl)borato carbonyl rhodium. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
233, 912-912.
-
Borg, S. J., Tye, J. W., Hall, M. B., & Best, S. P.
(2007).
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.
46(2), 384-394.
-
Adams, R. D., Captain, B., Beddie, C., & Hall, M. B.
(2007).
Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex. Journal of the American Chemical Society.
129(4), 986-1000.
-
Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2006).
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.
27(12), 1454-1462.
-
Kail, B. W., Prez, L. M., Zari, S. D., Millar, A. J., Young, C. G., Hall, M. B., & Basu, P.
(2006).
Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes. Chemistry - A European Journal.
12(28), 7501-7509.
-
Spencer, L. P., Beddie, C., Hall, M. B., & Fryzuk, M. D.
(2006).
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.
128(38), 12531-12543.
-
Pardo, A., De Lacey, A. L., Fernndez, V. M., Fan, H., Fan, Y., & Hall, M. B.
(2006).
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.
11(3), 286-306.
-
Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2006).
De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase. Inorganic Chemistry.
45(4), 1552-1559.
-
Beddie, C., & Hall, M. B.
(2006).
Do B3LYP and CCSDT 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.
110(4), 1416-1425.
-
Hayes, P. G., Beddie, C., Hall, M. B., Waterman, R., & Tilley, T. D.
(2006).
Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation. Journal of the American Chemical Society.
128(2), 428-429.
-
Tye, J. W., Hall, M. B., & Darensbourg, M. Y.
(2005).
Better than platinum? Fuel cells energized by enzymes. Proceedings of the National Academy of Sciences of the United States of America.
102(47), 16911-16912.
-
Webster, C. E., Gross, C. L., Young, D. M., Girolami, G. S., Schultz, A. J., Hall, M. B., & Eckert, J.
(2005).
Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3). Journal of the American Chemical Society.
127(43), 15091-15101.
-
Cui, X., Fan, Y., Hall, M. B., & Burgess, K.
(2005).
Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes. Chemistry - A European Journal.
11(23), 6859-6868.
-
Beddie, C., Webster, C. E., & Hall, M. B.
(2005).
Urea decomposition facilitated by a urease model complex: a theoretical investigation. Dalton Transactions.
0(21), 3542-3551.
-
Tye, J. W., Lee, J., Wang, H., Mejia-Rodriguez, R., Reibenspies, J. H., Hall, M. B., & Darensbourg, M. Y.
(2005).
Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound. Inorganic Chemistry.
44(16), 5550-5552.
-
Fan, Y. B., & Hall, M. B.
(2005).
The competition between allene and butadiene in the carbon-hydrogen bond activation initiated by a tungsten allyl complex: A DFT study. 24(16), 3827-3835.
-
Georgakaki, I. P., Thomson, L. M., Lyon, E. J., Hall, M. B., & Darensbourg, M. Y.
(2005).
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.
249(9-10), 1133-1133.
-
Hartwig, J. F., Cook, K. S., Hapke, M., Incarvito, C. D., Fan, Y., Webster, C. E., & Hall, M. B.
(2005).
Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes. Journal of the American Chemical Society.
127(8), 2538-2552.
-
Adams, R. D., Captain, B., Hall, M. B., Smith, J. L., & Webster, C. E.
(2005).
High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity. Journal of the American Chemical Society.
127(3), 1007-1014.
-
Fan, Y., Cui, X., Burgess, K., & Hall, M. B.
(2004).
Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes. Journal of the American Chemical Society.
126(51), 16688-16689.
-
Tye, J. W., Hall, M. B., Georgakaki, I. P., & Darensbourg, M. Y.
(2004).
Synergy between theory and experiment as applied to H/D exchange activity assays in [Fe]H2ase active site models. 56, 1-26.
-
Cotton, F. A., Donahue, J. P., Hall, M. B., Murillo, C. A., & Villagrn, D.
(2004).
Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls. Inorganic Chemistry.
43(22), 6954-6964.
-
Adams, R. D., Captain, B., Smith, J. L., Hall, M. B., Beddie, C. L., & Webster, C. E.
(2004).
Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes. Inorganic Chemistry.
43(24), 7576-7578.
-
Beddie, C., & Hall, M. B.
(2004).
A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal. Journal of the American Chemical Society.
126(42), 13564-13565.
-
Cook, K. S., Incarvito, C. D., Webster, C. E., Fan, Y., Hall, M. B., & Hartwig, J. F.
(2004).
Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen. Angewandte Chemie International Edition.
43(41), 5474-5477.
-
Zampella, G., Kravitz, J. Y., Webster, C. E., Fantucci, P., Hall, M. B., Carlson, H. A., Pecoraro, V. L., & De Luca, L.
(2004).
Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase. Inorganic Chemistry.
43(14), 4127-4136.
-
Wang, H., Webster, C. E., Prez, L. M., Hall, M. B., & Gabbai, F. P.
(2004).
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.
126(26), 8189-8196.
-
Adams, R. D., Captain, B., Fu, W., Hall, M. B., Smith, M. D., & Webster, C. E.
(2004).
Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding. Inorganic Chemistry.
43(13), 3921-3929.
-
Adams, R. D., Captain, B., Fu, W., Hall, M. B., Manson, J., Smith, M. D., & Webster, C. E.
(2004).
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.
126(16), 5253-5267.
-
Fan, Y., & Hall, M. B.
(2004).
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.
10(7), 1805-1814.
-
Adams, R. D., Miao, S., Smith, M. D., Farach, H., Webster, C. E., Manson, J., & Hall, M. B.
(2004).
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.
43(8), 2515-2525.
-
Webster, C. E., Darensbourg, M. Y., Lindahl, P. A., & Hall, M. B.
(2004).
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.
126(11), 3410-3411.
-
Hall, M. B., & Fan, H. J.
(2003).
Density functional studies of iridium catalyzed alkane dehydrogenation. Advances in inorganic chemistry.
54, 321-349.
-
Webster, C. E., & Hall, M. B.
(2003).
De Novo design in organometallic chemistry: stabilizing iridium(V). 238, 315-331.
-
Georgakaki, I. P., Thomson, L. M., Lyon, E. J., Hall, M. B., & Darensbourg, M. Y.
(2003).
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.
238, 255-266.
-
Saraf, S. R., Rogers, W. J., Mannan, M. S., Hall, M. B., & Thomson, L. M.
(2003).
Theoretical thermochemistry: Ab initio heat of formation for hydroxylamine. Journal of Physical Chemistry A.
107(8), 1077-1081.
-
Webster, C. E., Fan, Y., Hall, M. B., Kunz, D., & Hartwig, J. F.
(2003).
Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation. Journal of the American Chemical Society.
125(4), 858-859.
-
Fan, Y., & Hall, M. B.
(2002).
Carbon-hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl. Journal of the Chemical Society, Dalton Transactions.
713-718.
-
Fan, H. J., & Hall, M. B.
(2002).
Density functional studies of catalytic alkane dehydrogenation by an iridium pincer complex with and without a hydrogen acceptor. Journal of Molecular Catalysis A: Chemical.
189(1), 111-118.
-
Fan, Y., & Hall, M. B.
(2002).
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.
124(41), 12076-12077.
-
Webster, C. E., & Hall, M. B.
(2002).
Factors affecting the structure of substituted tris(pryazolyl) borate rhodium dicarbonyl complexes (vol 330, pg 268, 2002). 336, 168-168.
-
Webster, C. E., & Hall, M. B.
(2002).
Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes. 330(1), 268-282.
-
Eckert, J., Webster, C. E., Hall, M. B., Albinati, A., & Venanzi, L. M.
(2002).
The vibrational spectrum of Tp3,5-MeRhH2(H2):: a computational and inelastic neutron scattering study. Inorganica Chimica Acta.
330(1), 240-249.
-
De Lacey, A. L., Stadler, C., Fernandez, V. M., Hatchikian, E. C., Fan, H., Li, S., & Hall, M. B.
(2002).
IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry.
7(3), 318-326.
-
Hall, M. B., Fan, H. J., Li, S. H., & Niu, S. Q.
(2002).
Carbon-hydrogen bond activation by iridium(III): Oxidative-addition vs. sigma-bond metathesis and catalytic vs. non-catalytic alkane dehydrogenation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, C26-C26.
-
Fan, H. J., & Hall, M. B.
(2002).
Density functional study on the existence of high-spin Ni(II) in the catalytic cycle of [NiFe]-hydrogenase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A68-A68.
-
Thomson, L. M., & Hall, M. B.
(2002).
Modelling the peroxide intermediate of the enzyme MMO. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A27-A27.
-
Webster, C. E., & Hall, M. B.
(2002).
Theoretical studies of inorganic and organometallic reaction mechanisms: Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by cationic iridium(III) and neutral rhodium(I) and iridium(I) complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
224, U642-U642.
-
Hall, M. B., Cao, Z. X., Fan, H. J., Li, S. H., Niu, S. Q., & Thomson, L. M.
(2002).
Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
224, U651-U652.
-
Hall, M. B., Fan, H. J., Cao, Z. X., Li, S. H., Niu, S. Q., & Thomson, L. M.
(2002).
Theoretical studies on the reaction mechanisms of the nickel-iron and iron-only hydrogenases. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, C59-C59.
-
Webster, C. E., & Hall, M. B.
(2002).
Theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A67-A67.
-
Fan, H. J., & Hall, M. B.
(2002).
Why can the anthraphos iridium(III) dihydride complex be an acceptorless and efficient catalyst for alkane dehydrogenation, a density functional study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A59-A60.
-
Webster, C. E., & Hall, M. B.
(2002).
Carbon-hydrogen and carbon-carbon bond activation of cyclopropane by a cationic iridium(III) complex, a theoretical study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A60-A60.
-
Webster, C. E., & Hall, M. B.
(2002).
Factors affecting the structure of substituted tris(pyrazolyl)borato rhodium dicarbonyl complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
223, A50-A50.
-
Fan, H., & Hall, M. B.
(2002).
High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase. Journal of the American Chemical Society.
124(3), 394-395.
-
Fan, H. J., & Hall, M. B.
(2001).
Theoretical studies of inorganic and organometallic reaction mechanisms. 19. Substitution reaction in cyclopentadienyl metal dicarbonyls. 20(26), 5724-5730.
-
Webster, C. E., & Hall, M. B.
(2001).
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. 20(26), 5606-5613.
-
Niu, S., & Hall, M. B.
(2001).
Modeling the active sites in metalloenzymes 5. The heterolytic bond cleavage of H(2) in the [NiFe] hydrogenase of desulfovibrio gigas by a nucleophilic addition mechanism. Inorganic Chemistry.
40(24), 6201-6203.
-
Webster, C. E., Singleton, D. A., Szymanski, M. J., Hall, M. B., Zhao, C., Jia, G., & Lin, Z.
(2001).
Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C(3upsilon) capped octahedron. Journal of the American Chemical Society.
123(40), 9822-9829.
-
Haenel, M. W., Oevers, S., Angermund, K., Kaska, W. C., Fan, H., & Hall, M. B.
(2001).
Thermally Stable Homogeneous Catalysts for Alkane Dehydrogenation S.O. thanks the German Academic Exchange Service (DAAD) for financing a research stay with W.C.K. in the USA. This work was supported by the National Science Foundation (CHE 9800184 to M.B.H.), by the University of California Energy Institute and University of California Santa Barbara (to W.C.K.), and by the German Research Association (DFG, to M.W.H). We thank Dr. R. Mynott and Mrs. C. Wirtz, MPI fr Kohlenforschung, for NMR spectroscopic investigations. 40(19), 3596-3600.
-
Haenel, M. W., Oevers, S., Angermund, K., Kaska, W. C., Fan, H. J., & Hall, M. B.
(2001).
Thermally stable homogeneous catalysts for alkane dehydrogenation. Angewandte Chemie International Edition.
40(19), 3596-3600.
-
Li, S. H., & Hall, M. B.
(2001).
Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex. (vol 20, pg 2158, 2001). 20(14), 3210-3210.
-
Webster, C. E., & Hall, M. B.
(2001).
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.
123(24), 5820-5821.
-
Thomson, L. M., & Hall, M. B.
(2001).
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.
123(17), 3995-4002.
-
Li, S. H., & Hall, M. B.
(2001).
Theoretical studies of inorganic and organometallic reaction mechanisms. 18. Catalytic transfer dehydrogenation of alkanes by an iridium(III) pincer complex. Organometallics.
20(11), 2153-2160.
-
Fan, H. J., & Hall, M. B.
(2001).
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.
123(16), 3828-3829.
-
Cao, Z., & Hall, M. B.
(2001).
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.
123(16), 3734-3742.
-
Fan, H. J., & Hall, M. B.
(2001).
Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase. Journal of Biological Inorganic Chemistry.
6(4), 467-473.
-
Bluhm, B. K., Shields, S. J., Bayse, C. A., Hall, M. B., & Russell, D. H.
(2001).
Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study. International Journal of Mass Spectrometry.
204(1-3), 31-46.
-
Hall, M. D., Davies, M. S., Dillon, C., Berners-Price, S., & Hambley, T. W.
(2001).
Reactions and reduction of platinum(IV) anticancer complexes. Journal of Inorganic Biochemistry.
86(1), 245-245.
-
Hall, M. B., Cao, Z. X., Fan, H. J., Li, S. H., Niu, S. Q., & Thomson, L.
(2001).
Theoretical studies on the reaction mechanisms of the nickel-iron and iron only hydrogenases. Journal of Inorganic Biochemistry.
86(1), 245-245.
-
Li, S., & Hall, M. B.
(2001).
Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory. Inorganic Chemistry.
40(1), 18-24.
-
Hall, M. B., & Webster, C. E.
(2001).
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.
86(1), 246-246.
-
Zanchet, D., Hall, B. D., & Ugarte, D.
(2000).
Structure population in thiol-passivated gold nanoparticles. Journal of Physical Chemistry B.
104(47), 11013-11018.
-
Li, G. M., Niu, S., Segi, M., Tanaka, K., Nakajima, T., Zingaro, R. A., Reibenspies, J. H., & Hall, M. B.
(2000).
On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction. Journal of Organic Chemistry.
65(20), 6601-6612.
-
Cao, Z. X., Niu, S. Q., & Hall, M. B.
(2000).
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.
104(31), 7324-7332.
-
Cao, Z. X., & Hall, M. B.
(2000).
Theoretical studies of inorganic and organometallic reaction mechanisms. 17. Unprecedented C-C bond activation at rhodium(I) and iridium(I). Organometallics.
19(17), 3338-3346.
-
Thomson, L. M., & Hall, M. B.
(2000).
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.
104(26), 6247-6252.
-
Low, A. A., & Hall, M. B.
(2000).
Benzene Chromium Tricarbonyl Revisited: Theoretical Study of the Structure and Dynamics of (6-C
6 H6 )Cr(CO)3 . INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 77(1), 152-160.
-
Li, S. H., Hall, M. B., Eckert, J., Jensen, C. M., & Albinati, A.
(2000).
Transition metal polyhydride complexes.: 10.: Intramolecular hydrogen exchange in the octahedral iridium(III) dihydrogen dihydride complexes IrXH2(2-H2)(PR3)2 (X = Cl, Br, I). Journal of the American Chemical Society.
122(12), 2903-2910.
-
Hall, M. B.
(2000).
Perspective on The spectra and electronic structure of the tetrahedral ions MnO4, CrO4, and ClO4. Theoretical Chemistry Accounts.
103(3-4), 221-224.
-
Niu, S., & Hall, M. B.
(2000).
Theoretical studies on reactions of transition-metal complexes. CHEMICAL REVIEWS.
100(2), 353-406.
-
Fan, H. J., & Hall, M. B.
(2000).
Density functional study on cyclopentadienyl ring-slippage in substitution reactions of transition metal complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
220, U514-U514.
-
Hall, M. B., Niu, S., Thomson, L., Li, S., & Cao, Z.
(2000).
Theoretical characterization of the reaction intermediates in models for nickel-iron and iron-only hydrogenases. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
219, U878-U878.
-
Hall, M. B., Niu, S. Q., Thomson, L., Cao, Z. X., & Li, S. H.
(2000).
Theoretical characterization of the reaction intermediates in models for nickel-iron and iron-only hydrogenases. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
220, U497-U498.
-
Webster, C. E., & Hall, M. B.
(2000).
Theoretical study of the reaction mechanism of dimethylsulfoxide reductase, a molybdenum-containing oxotransferase enzyme. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
220, U515-U515.
-
Low, A. A., & Hall, M. B.
(2000).
Benzene chromium tricarbonyl revisited:: Theoretical study of the structure and dynamics of (6-C6H6)Cr(CO)3. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
77(1), 152-160.
-
Low, A. A., & Hall, M. B.
(2000).
Electronic structure of the [Cp2M2(-AO)2] family of compounds. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
219, U794-U794.
-
Miller, T. F., & Hall, M. B.
(2000).
Theoretical study of the photoelectron spectrum of (5-C5H5)Ni(NO). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
220, U294-U294.
-
Hall, M. B., Margl, P., Nray-Szab, G., Schramm, V. L., Truhlar, D. G., Van Santen, R. A., Warshel, A., & Whitten, J. L.
(1999).
Quantum catalysis: The modeling of catalytic transition states. ACS Symposium Series.
721, 2-17.
-
Li, S., & Hall, M. B.
(1999).
Transition metal polyhydride complexes. 11. Mechanistic studies of the cis to trans isomerization of the Iridium(III) Dihydride Ir(H)
2 (CO)L (L = C6 H3 (CH2 P(H)2 )2 ). Organometallics. 18(26), 5682-5687.
-
Li, S. H., & Hall, M. B.
(1999).
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.
18(26), 5682-5687.
-
Mastro, R., & Hall, M.
(1999).
Protein delipidation and precipitation by tri-n-butylphosphate, acetone, and methanol treatment for isoelectric focusing and two-dimensional gel electrophoresis. Analytical Biochemistry.
273(2), 313-315.
-
Miller, T. F., & Hall, M. B.
(1999).
Structural and bonding trends in platinum-carbon clusters. Journal of the American Chemical Society.
121(32), 7389-7396.
-
Hall, M. B., Niu, S. Q., & Reibenspies, J. H.
(1999).
On the origin of apparently short carbon-carbon double bonds in transition-metal vinyl complexes. 18(12), 1717-1724.
-
Niu, S., Strout, D. L., Zari, S., Bayse, C. A., & Hall, M. B.
(1999).
Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center. ACS Symposium Series.
721, 138-150.
-
Niu, S. Q., Thomson, L. M., & Hall, M. B.
(1999).
Theoretical characterization, of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas. Journal of the American Chemical Society.
121(16), 4000-4007.
-
Niu, S. Q., & Hall, M. B.
(1999).
Theoretical studies of inorganic and-organometallic reaction mechanisms. 15. Catalytic alkane dehydrogenation by iridium(III) complexes. Journal of the American Chemical Society.
121(16), 3992-3999.
-
Li, G. M., Niu, S., Segi, M., Zingaro, R. A., Yamamoto, H., Watanabe, K., Nakajima, T., & Hall, M. B.
(1999).
[4 + 2] Dimerization and Cycloaddition Reactions of alpha,beta-Unsaturated Selenoaldehydes and Selenoketones. Journal of Organic Chemistry.
64(5), 1565-1575.
-
Bayse, C. A., & Hall, M. B.
(1999).
Prediction of the geometries of simple transition metal polyhydride complexes by symmetry analysis. Journal of the American Chemical Society.
121(6), 1348-1358.
-
Derecskei-Kovacs, A., Niu, S. Q., & Hall, M. B.
(1999).
Density-functional study of electron structure and chemical behavior in doubly acetylide-bridged binuclear group 4 metellocene complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
218, U780-U780.
-
Thomson, L. M., & Hall, M. B.
(1999).
Modeling intermediate Q in the catalytic cycle of methane monooxygenase (MMO). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
217, U690-U690.
-
Hall, M. B., Niu, S. Q., & Thomson, L.
(1999).
Theoretical characterization of the reaction intermediates in a model of the nickel-iron hydrogenase of Desulfovibrio gigas. Journal of Inorganic Biochemistry.
74(1-4), 152-152.
-
Hall, M. B., & Thomson, L. M.
(1999).
Theoretical study of biologically important diiron diamond core compounds. Journal of Inorganic Biochemistry.
74(1-4), 314-314.
-
Niu, S. Q., Zaric, S., Bayse, C. A., Strout, D. L., & Hall, M. B.
(1998).
Theoretical studies of inorganic and organometallic reaction mechanisms.: 14.: -hydrogen transfer and alkene/alkyne insertion at a cationic iridium center. Organometallics.
17(23), 5139-5147.
-
Bayse, C. A., & Hall, M. B.
(1998).
Transition metal polyhydride complexes.: 9.: The effect of ligand - and -bonding on the H-Ta-H bond angle in six-coordinate tantalum(V) dihydride complexes. Organometallics.
17(22), 4861-4868.
-
Bayse, C. A., Hall, M. B., Pleune, B., & Poli, R.
(1998).
Experimental and theoretical studies of nonclassical d0 cyclopentadienyl polyhydride complexes of molybdenum and tungsten. Organometallics.
17(19), 4309-4315.
-
Miller, T. F., Strout, D. L., & Hall, M. B.
(1998).
Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine. 17(19), 4164-4168.
-
Miller, T. F., Strout, D. L., & Hall, M. B.
(1998).
Linear semibridging carbonyls. 6. Structure and bonding in the dimers of 17-electron tantalum hexacarbonyl and tetracarbonyl diphosphine. Organometallics.
17(19), 4161-4168.
-
Strout, D. L., Miller, T. F., & Hall, M. B.
(1998).
Structure and stability of palladium-carbon cations. Journal of Physical Chemistry A.
102(31), 6307-6310.
-
Niu, S. Q., & Hall, M. B.
(1998).
Inter- and intramolecular C-H activation by a cationic iridium(III) center via oxidative-addition reductive-elimination and -bond metathesis pathways. Journal of the American Chemical Society.
120(24), 6169-6170.
-
Zaric, S., & Hall, M. B.
(1998).
Prediction of the reactive intermediates in alkane activation by tris(pyrazolyl borate)rhodium carbonyl. 102(11), 1963-1964.
-
Niu, S. Q., Derecskei-Kovacs, A., & Hall, M. B.
(1998).
Density functional study of electron structure and chemical behavior in doubly acetylide-bridged binuclear group 4 metallocene complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
215, U536-U536.
-
Miller, T. F., Strout, D. L., & Hall, M. B.
(1998).
Linear semibridging carbonyls in the bonding of the tantalum hexacarbonyl dimer. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
215, U729-U729.
-
Thomson, L. M., & Hall, M. B.
(1998).
Modeling the active site in methane monooxygenase: A theoretical study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
215, U538-U538.
-
Niu, S. Q., & Hall, M. B.
(1998).
Theoretical study on intramolecular hydrogen transfer by cationic iridium complexes via oxidation-reduction and sigma-bond metathesis pathways. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
215, U537-U537.
-
Strout, D. L., & Hall, M. B.
(1998).
Structure and stability of lanthanum-carbon cations. Journal of Physical Chemistry A.
102(3), 641-645.
-
Bayse, C. A., & Hall, M. B.
(1998).
The effect of -donor ligands on the H-M-H angle in Ta(OR)2(H)2PR3L. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
215, U783-U784.
-
Thomas, J., Bauschlicher, C. W., & Hall, M. B.
(1997).
Binding of nitric oxide to first-transition-row metal cations: An ab initio study. Journal of Physical Chemistry A.
101(45), 8530-8539.
-
Couty, M., Bayse, C. A., & Hall, M. B.
(1997).
Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method. Theoretical Chemistry Accounts.
97(1-4), 96-109.
-
Couty, M., & Hall, M. B.
(1997).
Generalized molecular orbital theory .2. Journal of Physical Chemistry A.
101(37), 6936-6944.
-
Zaric, S., & Hall, M. B.
(1997).
Ab initio calculations of the geometries and bonding energies of alkane and fluoroalkane complexes with tungsten pentacarbonyl. Journal of Physical Chemistry A.
101(25), 4646-4652.
-
Bayse, C. A., & Hall, M. B.
(1997).
Pseudo second-order Jahn-Teller effects and symmetry considerations in transition metal polyhydride complexes. 259(1-2), 179-184.
-
Thomas, J., & Hall, M. B.
(1997).
Theoretical studies of inorganic and organometallic reaction mechanisms .12. Intramolecular carbon-hydrogen bond activation in (butenyl)manganese tricarbonyl. Organometallics.
16(11), 2318-2324.
-
JimenezCatano, R., Niu, S. Q., & Hall, M. B.
(1997).
Theoretical studies of inorganic and organometallic reaction mechanisms .10. Reversal in stability of rhodium and iridium eta(2)-ethene and hydridovinyl complexes. Organometallics.
16(9), 1962-1968.
-
Niu, S. Q., & Hall, M. B.
(1997).
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.
119(13), 3077-3086.
-
Zaric, S., Couty, M., & Hall, M. B.
(1997).
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.
119(12), 2885-2888.
-
Abugideiri, F., Fettinger, J. C., Pleune, B., Poli, R., Bayse, C. A., & Hall, M. B.
(1997).
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.
16(6), 1179-1185.
-
Niu, S. Q., & Hall, M. B.
(1997).
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.
101(7), 1360-1365.
-
Couty, M., Bayse, C. A., & Hall, M. B.
(1997).
ELMO: Localized non-orthogonal orbital Hartree-Fock method for truly large systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
213, 56-PHYS.
-
Hall, M.
(1997).
One-to-one politics in cyberspace. MEDIA STUDIES JOURNAL.
11(1), 97-&.
-
Couty, M., & Hall, M. B.
(1996).
Basis sets for transition metals: Optimized outer p functions. Journal of Computational Chemistry.
17(11), 1359-1370.
-
Couty, M., & Hall, M. B.
(1996).
Basis sets for transition metals: Optimized outerp functions. 17(11), 1359-1370.
-
JimenezCatano, R., & Hall, M. B.
(1996).
Theoretical studies of inorganic and organometallic reaction mechanisms .9. Intermolecular versus intramolecular carbon-hydrogen bond activation in zirconium, rhodium, and iridium complexes. Organometallics.
15(7), 1889-1897.
-
Pietsch, M. A., & Hall, M. B.
(1996).
Theoretical Studies on Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes. Inorganic Chemistry.
35(5), 1273-1278.
-
Zaric, S., & Hall, M. B.
(1996).
A model for the unification of the preresonance Raman and the time-resolved infrared experiments of tungsten pentacarbonyl amine. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 91-INOR.
-
Zaric, S., & Hall, M. B.
(1996).
Ab initio calculations on complexes of alkanes and fluoroalkanes with W(CO)(5). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 150-COMP.
-
Thomas, J., Bauschlicher, C. W., & Hall, M. B.
(1996).
An ab initio study of the state-specific chemistry of the reaction of iron(I) with nitric oxide. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 151-COMP.
-
Strout, D. L., Zaric, S., Niu, S. Q., & Hall, M. B.
(1996).
Hydrocarbon exchange at a cationic iridium center. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 147-COMP.
-
Low, A. A., & Hall, M. B.
(1996).
The mechanism of Si-H bond activation in silyl complexes of molybdenum coordination complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
211, 653-INOR.
-
Bayse, C. A., & Hall, M. B.
(1996).
Theoretical studies of eight-coordinate cyclopentadienyl metal hydride systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 149-COMP.
-
Niu, S. Q., & Hall, M. B.
(1996).
Theoretical studies of inorganic and organometallic reaction mechanisms .11. Migratory insertion of coordinated nitric oxide into cobalt-carbon bonds. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 89-INOR.
-
Thomson, L., & Hall, M. B.
(1996).
Theoretical study of a molybdenum oxotransferase that experiences significant ligand rearangement. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 84-COMP.
-
Niu, S. Q., & Hall, M. B.
(1996).
Comparison of Hartree-Fock, density functional, Moller-Plesset set perturbation, coupled cluster, and configuration interaction methods for the migratory insertion of nitric oxide into a cobalt-carbon bond. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
212, 148-COMP.
-
Couty, M., Bayse, C. A., JimenezCatano, R., & Hall, M. B.
(1996).
Controversial exothermicity of the oxidative addition of methane to (cyclopentadienyl)rhodium carbonyl. The Journal of physical chemistry.
100(33), 13976-13978.
-
Strout, D. L., Zaric, S., Niu, S. Q., & Hall, M. B.
(1996).
Methane metathesis at a Cationic Iridium Center. Journal of the American Chemical Society.
118(25), 6068-6069.
-
Strout, D. L., & Hall, M. B.
(1996).
Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable. The Journal of physical chemistry.
100(46), 18007-18009.
-
Bayse, C. A., Couty, M., & Hall, M. B.
(1996).
Transition metal polyhydride complexes .8. Pentahydrido(cyclopentadienyl)osmium(VI). Journal of the American Chemical Society.
118(37), 8916-8919.
-
PIETSCH, M. A., COUTY, M., & HALL, M. B.
(1995).
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. The Journal of physical chemistry.
99(44), 16315-16319.
-
BYTHEWAY, I., & HALL, M. B.
(1995).
ELECTRONIC-STRUCTURES OF PEROXONICKEL(II) BIS(ISOCYANIDE) COMPLEXES. Inorganic Chemistry.
34(14), 3741-3746.
-
DEALMEIDA, M. V., BARTON, D., BYTHEWAY, I., FERREIRA, J. A., HALL, M. B., LIU, W. S., TAYLOR, D. K., & THOMSON, L.
(1995).
PREPARATION AND THERMAL-DECOMPOSITION OF N,N'-DIACYL-N,N'-DIALKOXYHYDRAZINES - SYNTHETIC APPLICATIONS AND MECHANISTIC INSIGHTS. Journal of the American Chemical Society.
117(17), 4870-4874.
-
LOW, A. A., & HALL, M. B.
(1995).
THE NATURE OF THE BONDING IN CHROMIUM, MOLYBDENUM AND TUNGSTEN-H2 COMPLEXES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
209, 496-INOR.
-
TAYLOR, D. K., BYTHEWAY, I., BARTON, D., BAYSE, C. A., & HALL, M. B.
(1995).
TOWARD THE GENERATION OF NO IN BIOLOGICAL-SYSTEMS - THEORETICAL-STUDIES OF THE N2O2 GROUPING. Journal of Organic Chemistry.
60(2), 435-444.
-
PIETSCH, M. A., & HALL, M. B.
(1994).
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. The Journal of physical chemistry.
98(44), 11373-11378.
-
LIN, Z. Y., & HALL, M. B.
(1994).
TRANSITION-METAL POLYHYDRIDE COMPLEXES - A THEORETICAL VIEW. COORDINATION CHEMISTRY REVIEWS.
135(C), 845-879.
-
LIN, Z. Y., HALL, M. B., GUEST, M. F., & SHERWOOD, P.
(1994).
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .8. HYDROGEN-EXCHANGE IN THE BETA-AGOSTIC ETHYLENE COMPLEX OF CYCLOPENTADIENYL RHODIUM. Journal of Organometallic Chemistry.
478(1-2), 197-203.
-
HEW, J. F., HALL, M. B., ALVARADOSWAISGOOD, A. E., MUNSON, E. J., LIN, Z. Y., BECK, L. W., & HOWARD, T.
(1994).
INTEGRATED NMR AND AB-INITIO STUDY OF ACETONITRILE IN ZEOLITES - A REACTIVE COMPLEX MODEL OF ZEOLITE ACIDITY. Journal of the American Chemical Society.
116(16), 7308-7318.
-
LIN, Z. Y., & HALL, M. B.
(1994).
STABILITIES OF METALLACYCLOBUTADIENE AND METALLATETRAHEDRANE COMPLEXES. Organometallics.
13(7), 2878-2884.
-
BYTHEWAY, I., & HALL, M. B.
(1994).
THEORETICAL CALCULATIONS OF METAL-DIOXYGEN COMPLEXES. CHEMICAL REVIEWS.
94(3), 639-658.
-
LIN, Z. Y., & HALL, M. B.
(1994).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .7. CLASSICAL AND NONCLASSICAL STRUCTURES OF [REH4(CO)(PR(3))(3)](+). Journal of the American Chemical Society.
116(10), 4446-4448.
-
COTTON, F. A., HALL, M. B., & PIETSCH, M. A.
(1994).
ELECTRONIC-STRUCTURES OF TETRACHLOROBIS(PHOSPHINE)NIOBIUM(IV) COMPLEXES. Inorganic Chemistry.
33(7), 1473-1475.
-
THOMAS, J., & HALL, M. B.
(1994).
AN AB-INITIO STUDY OF INTRAMOLECULAR C-H BOND ACTIVATION IN C6H9MN(CO)3. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
208, 168-COMP.
-
LOW, A. A., & HALL, M. B.
(1994).
THE ELECTRONIC-STRUCTURE OF THE [CP2M2(MU-AO)2] FAMILY OF COMPOUNDS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
207, 275-PHYS.
-
LIN, Z. Y., & HALL, M. B.
(1993).
THEORETICAL-STUDIES ON THE STABILITY OF M8C12 CLUSTERS. Journal of the American Chemical Society.
115(24), 11165-11168.
-
SONG, J., & HALL, M. B.
(1993).
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. 213(1-2), 75-82.
-
RICHARDSON, N. A., & HALL, M. B.
(1993).
THE POTENTIAL-ENERGY SURFACE OF XENON DICHLORIDE. The Journal of physical chemistry.
97(42), 10952-10954.
-
LIN, Z. Y., & HALL, M. B.
(1993).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .6. CPML6-NHN (N = 4-6) COMPLEXES. Organometallics.
12(10), 4046-4050.
-
LOW, A. A., & HALL, M. B.
(1993).
NATURE OF METAL-METAL INTERACTIONS IN SYSTEMS WITH BRIDGING LIGANDS .2. ELECTRONIC AND MOLECULAR-STRUCTURE OF THE CYCLOPENTADIENYLNITROSYLCOBALT DIMER AND RELATED MOLECULES. Inorganic Chemistry.
32(18), 3880-3889.
-
SONG, J., & HALL, M. B.
(1993).
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .6. METHANE ACTIVATION ON TRANSIENT CYCLOPENTADIENYLCARBONYLRHODIUM. Organometallics.
12(8), 3118-3126.
-
BARTON, D., HALL, M. B., LIN, Z. Y., PAREKH, S. I., & REIBENSPIES, J.
(1993).
UNUSUAL ATTRACTIVE INTERACTIONS BETWEEN SELENIUM AND OXYGEN IN SELENOIMINOQUINONES. Journal of the American Chemical Society.
115(12), 5056-5059.
-
RICHARDSON, N. A., & HALL, M. B.
(1993).
THEORETICAL-STUDY OF THE NATURE OF THE (ETA-5-CYCLOPENTADIENYL) DICARBONYLIRON ARENE BOND - SIGNIFICANCE OF THE PI INTERACTION. Organometallics.
12(4), 1338-1343.
-
LIN, Z. Y., & HALL, M. B.
(1993).
A GROUP THEORETICAL-ANALYSIS ON TRANSITION-METAL COMPLEXES WITH METAL-LIGAND MULTIPLE BONDS. COORDINATION CHEMISTRY REVIEWS.
123(1-2), 149-167.
-
BARTON, D., HALL, M. B., LIN, Z. Y., & PAREKH, S. I.
(1993).
STRUCTURE AND BONDING IN CYCLIC TETRAMERIC SELENIUM NITROGEN AND PHOSPHORUS NITROGEN SYSTEMS - A COMPARATIVE VIEW. Journal of the American Chemical Society.
115(3), 955-958.
-
LIN, Z. Y., & HALL, M. B.
(1993).
GEOMETRIC DISTORTIONS IN 4-LEGGED PIANO-STOOL CYCLOPENTADIENYL TRANSITION-METAL COMPLEXES. Organometallics.
12(1), 19-23.
-
LIN, Z. Y., & HALL, M. B.
(1993).
STRUCTURE AND BONDING IN CHAIN-LIKE POLYHALONIUM CATIONS AND POLYHALIDE ANIONS. 12(12), 1499-1504.
-
SONG, J., & HALL, M. B.
(1993).
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.
115(1), 327-336.
-
LIN, Z. Y., & HALL, M. B.
(1992).
STRUCTURE AND BONDING IN M8C12 CLUSTERS. Journal of the American Chemical Society.
114(25), 10054-10055.
-
LIN, Z. Y., & HALL, M. B.
(1992).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .5. COMPLEXES WITH A CYCLOPENTADIENYL LIGAND. Organometallics.
11(11), 3801-3804.
-
LIN, Z. Y., & HALL, M. B.
(1992).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .4. HIGHLY STABLE NONCLASSICAL ISOMERS WITH OCTAHEDRAL STRUCTURES. Inorganic Chemistry.
31(21), 4262-4265.
-
LUO, X. L., MICHOS, D., CRABTREE, R. H., & HALL, M. B.
(1992).
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.
198(C), 429-435.
-
LIN, Z. Y., & HALL, M. B.
(1992).
ELECTRON-DENSITY ANALYSIS OF THE TRANSITION-STATES OF SUBSTITUTION-REACTIONS OF 17-ELECTRON AND 18-ELECTRON HEXACARBONYL COMPLEXES. Journal of the American Chemical Society.
114(16), 6574-6575.
-
LIN, Z. Y., & HALL, M. B.
(1992).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .3. RELATIVE STABILITIES OF CLASSICAL AND NONCLASSICAL ISOMERS. Journal of the American Chemical Society.
114(15), 6102-6108.
-
LIN, Z. Y., & HALL, M. B.
(1992).
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .5. SUBSTITUTION-REACTIONS OF 17-ELECTRON AND 18-ELECTRON TRANSITION-METAL HEXACARBONYL COMPLEXES. Inorganic Chemistry.
31(13), 2791-2797.
-
LIN, Z. Y., & HALL, M. B.
(1992).
TRANSITION-METAL POLYHYDRIDE COMPLEXES .2. THEORETICAL METHODS FOR THE DETERMINATION OF STABILITIES OF CLASSICAL AND NONCLASSICAL ISOMERS. Journal of the American Chemical Society.
114(8), 2928-2932.
-
SIMPSON, C. Q., & HALL, M. B.
(1992).
LINEAR SEMIBRIDGING CARBONYLS .4. A CONSEQUENCE OF STERIC CROWDING AND STRONG METAL-TO-METAL BONDING. Journal of the American Chemical Society.
114(5), 1641-1645.
-
SARGENT, A. L., HALL, M. B., & GUEST, M. F.
(1992).
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.
114(2), 517-522.
-
SARGENT, A. L., & HALL, M. B.
(1992).
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .4. OXIDATIVE ADDITION OF DIHYDROGEN TO D8 SQUARE-PLANAR IRIDIUM COMPLEXES WITH TRANS PHOSPHINES. Inorganic Chemistry.
31(2), 317-321.
-
HALL, M. B., & LIN, Z. Y.
(1992).
TRANSITION-METAL POLYHYDRIDES - PREDICTION OF THE RELATIVE STABILITY OF THE CLASSICAL AND NONCLASSICAL ISOMERS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
203, 371-INOR.
-
SONG, J., & HALL, M. B.
(1991).
BOND-STRETCH ISOMERS OF TRANSITION-METAL COMPLEXES - DO THEY EXIST. Inorganic Chemistry.
30(23), 4433-4437.
-
SARGENT, A. L., & HALL, M. B.
(1991).
BASIS-SETS FOR GEOMETRY OPTIMIZATIONS OF 2ND-ROW TRANSITION-METAL INORGANIC AND ORGANOMETALLIC COMPLEXES. Journal of Computational Chemistry.
12(8), 923-933.
-
LIN, Z. Y., & HALL, M. B.
(1991).
CLOSED-SHELL ELECTRONIC-STRUCTURES FOR LINEAR LNMXMLN DINUCLEAR TRANSITION-METAL COMPLEXES. Inorganic Chemistry.
30(20), 3817-3822.
-
LIN, Z. Y., & HALL, M. B.
(1991).
HYDRIDE LOCATIONS AND BONDING STUDIES IN SOME SILYL POLYHYDRIDE RHENIUM COMPLEXES. Inorganic Chemistry.
30(11), 2569-2572.
-
SIMPSON, C. Q., HALL, M. B., & GUEST, M. F.
(1991).
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.
113(8), 2898-2903.
-
LOW, A. A., KUNZE, K. L., MACDOUGALL, P. J., & HALL, M. B.
(1991).
NATURE OF METAL METAL INTERACTIONS IN SYSTEMS WITH BRIDGING LIGANDS .1. ELECTRONIC-STRUCTURE AND BONDING IN OCTACARBONYLDICOBALT. Inorganic Chemistry.
30(5), 1079-1086.
-
LIN, Z. Y., & HALL, M. B.
(1991).
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .2. THE TRANS EFFECT IN SQUARE-PLANAR PLATINUM(II) AND RHODIUM(I) SUBSTITUTION-REACTIONS. Inorganic Chemistry.
30(4), 646-651.
-
SIMPSON, C. Q., & HALL, M. B.
(1991).
ABINITIO CALCULATIONS ON THE STRUCTURE AND CONFORMATION OF GROUP-V BENT METALLOCENETHIOLATES. New Journal of Chemistry.
15(10-11), 763-768.
-
HALL, M. B., LIN, Z. Y., LOW, A. A., SARGENT, A. L., SONG, J., & WILLIAMSON, R. L.
(1991).
CALCULATIONS OF THE GEOMETRIES OF TRANSITION-METAL COMPLEXES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
202, 192-PHYS.
-
LOW, A. A., & HALL, M. B.
(1990).
ORIGIN OF INEQUIVALENT CHROMIUM CARBONYL BOND LENGTHS IN CHLOROTETRACARBONYLETHYLIDYNECHROMIUM. Organometallics.
9(3), 701-708.
-
LOW, A. A., & HALL, M. B.
(1990).
THE THEORETICAL MOLECULAR AND ELECTRONIC-STRUCTURE OF [CP2CO2(MU-NO)2]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
199, 609-INOR.
-
SARGENT, A. L., & HALL, M. B.
(1990).
LINEAR SEMIBRIDGING CARBONYLS .3. CARBONYL AND THIOCARBONYL LIGANDS AS 4-ELECTRON DONORS. Polyhedron.
9(15-16), 1799-1808.
-
LOW, A. A., & HALL, M. B.
(1990).
SEPARATION OF HYBRIDIZATION, DELOCALIZATION, AND CONSTRUCTIVE INTERFERENCE IN THE ELECTRON DEFORMATION DENSITIES OF THE 1ST-ROW HYDRIDES. The Journal of physical chemistry.
94(2), 628-637.
-
MACDOUGALL, P. J., HALL, M. B., BADER, R., & CHEESEMAN, J. R.
(1989).
EXTENDING THE VSEPR MODEL THROUGH THE PROPERTIES OF THE LAPLACIAN OF THE CHARGE-DENSITY. Canadian Journal of Chemistry.
67(11), 1842-1846.
-
DAVY, R. D., & HALL, M. B.
(1989).
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.
28(18), 3524-3529.
-
SARGENT, A. L., & HALL, M. B.
(1989).
LINEAR SEMIBRIDGING CARBONYLS .2. HETEROBIMETALLIC COMPLEXES CONTAINING A COORDINATIVELY UNSATURATED LATE TRANSITION-METAL CENTER. Journal of the American Chemical Society.
111(5), 1563-1569.
-
DAVY, R. D., & HALL, M. B.
(1989).
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.
111(4), 1268-1275.
-
SIMPSON, C. Q., & HALL, M. B.
(1989).
EXPLANATION OF THE GROUND-STATE FOR TICL2(DMPE)2, TICH32(DMPE)2 - WHY DOES TICL2(DMPE)2 HAVE A TRIPLET GROUND-STATE AND TI(CH3)2(DMPE)2 A SINGLET. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
197, 313-INOR.
-
LOW, A. A., & HALL, M. B.
(1989).
INEQUIVALENT CR-CO BOND LENGTHS IN CL(OC)4CRCCH3 - AN INTER-MOLECULAR OR INTRAMOLECULAR EFFECT. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
197, 79-INOR.
-
WILLIAMSON, R. L., & HALL, M. B.
(1989).
OPTIMIZATIONS OF THE GEOMETRY OF TETRAHEDRAL TI(IV) COMPLEXES - A BASIS SET AND CORRELATION STUDY OF TETRACHLOROTITANIUM AND TRICHLOROMETHYLTITANIUM. ACS Symposium Series.
394, 17-36.
-
SARGENT, A. L., & HALL, M. B.
(1989).
THEORETICAL-STUDY OF THE STEREOSELECTIVE OXIDATIVE ADDITION OF HY (Y=H,CL,SIR3) TO SQUARE-PLANAR IRX(CO)(DPPE) (X = CL, H). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
197, 308-INOR.
-
ADAMS, R. D., BABIN, J. E., ESTRADA, J., WANG, J. G., HALL, M. B., & LOW, A. A.
(1989).
CLUSTER SYNTHESIS .23. THE SYNTHESIS, STRUCTURE AND BONDING OF FE4(CO)10(MU-CO)(MU-4-S)2. 8(15), 1885-1890.
-
GRIEWE, G. L., & HALL, M. B.
(1988).
ELECTRONIC-STRUCTURE OF METAL DIMERS - PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS OF DICARBONYL-BRIDGED AND DINITROSYL-BRIDGED COBALT, RHODIUM, AND IRIDIUM CYCLOPENTADIENYL DIMERS. Organometallics.
7(9), 1923-1930.
-
HALL, M., & SOWERBY, D. B.
(1988).
PHENYLCHLOROANTIMON(III)ATES - THEIR PREPARATIONS, AND THE CRYSTAL-STRUCTURES OF ME4N[PHSBCL3], [HPY]2[PHSBCL4], AND ME4N[PH2SBCL2]. 347(1-2), 59-70.
-
WILLIAMSON, R. L., & HALL, M. B.
(1988).
CALCULATIONS OF THE GEOMETRIC AND ELECTRONIC-STRUCTURE OF TRICHLOROMETHYLTITANIUM - IS THERE AN AGOSTIC HYDROGEN INTERACTION. Journal of the American Chemical Society.
110(13), 4428-4429.
-
GRIEWE, G. L., & HALL, M. B.
(1988).
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.
27(13), 2250-2255.
-
DAVY, R. D., & HALL, M. B.
(1988).
EFFECT OF D-ORBITAL OCCUPATION ON THE COORDINATION GEOMETRY OF METAL HYDRATES - FULL-GRADIENT ABINITIO CALCULATIONS ON METAL-ION MONOHYDRATES. Inorganic Chemistry.
27(8), 1417-1421.
-
KUNZE, K. L., & HALL, M. B.
(1987).
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.
109(25), 7617-7623.
-
BYERS, B. P., & HALL, M. B.
(1987).
COMPARISON OF ISOLOBAL FRAGMENTS - PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS OF (ARENE)TRICARBONYLCHROMIUM, (ARENE)TRICARBONYLMOLYBDENUM, AND (ARENE)TRICARBONYLTUNGSTEN COMPLEXES. Organometallics.
6(11), 2319-2325.
-
Pall, H. S., Williams, A. C., Blake, D. R., Lunec, J., Gutteridge, J. M., Hall, M., & Taylor, A.
(1987).
Raised cerebrospinal-fluid copper concentration in Parkinson's disease. The Lancet.
2(8553), 238-241.
-
BYERS, B. P., & HALL, M. B.
(1987).
INTERRUPTION OF CONJUGATION IN TRANSITION-METAL-BOUND POLYENES - A REINVESTIGATION OF THE X-RAY CRYSTAL-STRUCTURE OF (HEXAMETHYLBENZENE)TRICARBONYLCHROMIUM. Inorganic Chemistry.
26(13), 2186-2188.
-
ASH, C. E., DARENSBOURG, M. Y., & HALL, M. B.
(1987).
TEMPERATURE AND SOLVENT DEPENDENCE OF SCALAR COUPLING-CONSTANTS IN SALTS OF TRANS-HFE(CO)3PR3-. Journal of the American Chemical Society.
109(14), 4173-4180.
-
MEYERS, G. F., & HALL, M. B.
(1987).
A STUDY OF CATALYSTS DERIVED FROM SUPPORTED COBALT CARBONYL CLUSTERS - CARBON-MONOXIDE HYDROGENATION AND XPS ANALYSIS. 129(2), 153-161.
-
TOMALIA, D. A., BERRY, V., HALL, M., & HEDSTRAND, D. M.
(1987).
STARBURST DENDRIMERS .4. COVALENTLY FIXED UNIMOLECULAR ASSEMBLAGES REMINISCENT OF SPHEROIDAL MICELLES. MACROMOLECULES.
20(5), 1164-1167.
-
WILLIAMSON, R. L., & HALL, M. B.
(1987).
GEOMETRY OPTIMIZATION OF ORGANOMETALLIC COMPLEXES - A STUDY OF BASIS-SETS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
32(S21), 503-512.
-
TOMALIA, D. A., HALL, M., & HEDSTRAND, D. M.
(1987).
STARBURST DENDRIMERS .3. THE IMPORTANCE OF BRANCH JUNCTION SYMMETRY IN THE DEVELOPMENT OF TOPOLOGICAL SHELL MOLECULES. Journal of the American Chemical Society.
109(5), 1601-1603.
-
DAVY, R. D., & HALL, M. B.
(1987).
THEORETICAL CALCULATION OF THE DETERMINING FACTORS FOR CHROMIUM-CHROMIUM BOND LENGTHS IN QUADRUPLY BONDED SYSTEMS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
194, 382-INOR.
-
HALL, M. B., & SARGENT, A. L.
(1987).
BRIDGING CARBONYL BONDING IN COPPER-COMPOUNDS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
194, 483-INOR.
-
HALL, M. B., & WILLIAMSON, R. L.
(1987).
GEOMETRY OPTIMIZATIONS OF ORGANOMETALLIC MOLECULES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
194, 381-INOR.
-
HALL, M. B.
(1987).
PROBLEMS IN THE THEORETICAL DESCRIPTION OF METAL METAL MULTIPLE BONDS OR HOW I LEARNED TO HATE THE ELECTRON CORRELATION-PROBLEM. 6(4), 679-684.
-
HALL, M., SOWERBY, D. B., & FALSHAW, C. P.
(1986).
PHENYLANTIMONY BIS(MONOTHIOACETATE) - ITS PREPARATION, STRUCTURE AND STABILITY. 315(3), 321-328.
-
WILLIAMSON, R. L., & HALL, M. B.
(1986).
THE NATURE OF THE TIN LONE PAIR AND PHENYL RING PACKING IN DECAPHENYLSTANNOCENE. Organometallics.
5(10), 2142-2143.
-
HALL, M. B.
(1986).
CHARGE-DENSITIES IN SIMPLE MOLECULES AND METAL-COMPLEXES. CHEMICA SCRIPTA.
26(3), 389-394.
-
TOMALIA, D. A., BAKER, H., DEWALD, J., HALL, M., KALLOS, G., MARTIN, S., ... SMITH, P.
(1986).
DENDRITIC MACROMOLECULES - SYNTHESIS OF STARBURST DENDRIMERS. MACROMOLECULES.
19(9), 2466-2468.
-
KUNZE, K. L., & HALL, M. B.
(1986).
WHY THE ACCUMULATION OF ELECTRON-DENSITY APPEARS WEAK OR ABSENT IN CERTAIN COVALENT BONDS. Journal of the American Chemical Society.
108(17), 5122-5127.
-
HALPIN, C. F., & HALL, M. B.
(1986).
QUANTUM-MECHANICAL PREDICTION OF HYDRIDE LOCATIONS IN TRANSITION-METAL SYSTEMS. Journal of the American Chemical Society.
108(7), 1695-1696.
-
KUNZE, K. L., & HALL, M. B.
(1986).
ABINITIO HFR STUDY OF THE ELECTRONIC-STRUCTURE AND BONDING IN THE BRIDGED ISOMER OF DICOBALT OCTACARBONYL. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
191, 48-PHYS.
-
DAVY, R. D., & HALL, M. B.
(1986).
THEORETICAL CALCULATION OF THE DETERMINING FACTORS FOR CHROMIUM-CHROMIUM BOND LENGTHS IN QUADRUPLY BONDED SYSTEMS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
191, 33-PHYS.
-
HALL, M., NUNN, M., & SOWERBY, D. B.
(1986).
HALOGENO-OXYDIANTIMON(III)ATES. Journal- Chemical Society Dalton Transactions.
0(6), 1239-1242.
-
HALL, M., NUNN, M., BEGLEY, M. J., & SOWERBY, D. B.
(1986).
NONAHALOGENODIANTIMON(III)ATES - THEIR PREPARATION AND THE CRYSTAL-STRUCTURES OF [HPY]3[SB2CL9], [NME4]3[SB2BR9], AND [NME4]3[SB2BR3CL6]. Journal- Chemical Society Dalton Transactions.
0(6), 1231-1238.
-
BEGLEY, M. J., HALL, M., NUNN, M., & SOWERBY, D. B.
(1986).
THE CRYSTAL-STRUCTURES OF [HPY]2[SB2OBRNCL6-N] WHERE N = 0, 2, AND 4 AND HPY = PYRIDINIUM - STABILIZATION BY VERY STRONG N-H...O HYDROGEN-BONDS. Journal- Chemical Society Dalton Transactions.
0(8), 1735-1739.
-
MEYERS, G. F., & HALL, M. B.
(1985).
REACTIONS OF SILICA-ALUMINA SUPPORTED BENZYLIDYNENONACARBONYLTRICOBALT UNDER HYDROGEN, CARBON-MONOXIDE, AND SYNTHESIS GAS. Organometallics.
4(10), 1770-1775.
-
NEWTON, J. E., & HALL, M. B.
(1985).
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON TRANSITION-METAL DIOXYGEN COMPLEXES - MODEL FOR MANGANESE PORPHYRIN. Inorganic Chemistry.
24(16), 2573-2577.
-
KOK, R. A., & HALL, M. B.
(1985).
THEORETICAL ELECTRON DEFORMATION DENSITY STUDIES ON CHROMIUM BENZENE TRICARBONYL. Journal of the American Chemical Society.
107(9), 2599-2604.
-
KOK, R. A., & HALL, M. B.
(1985).
THEORETICAL-STUDIES OF BRIDGING-LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS. Inorganic Chemistry.
24(10), 1542-1546.
-
TAYLOR, T. E., & HALL, M. B.
(1985).
PROBLEMS IN THE THEORETICAL STRUCTURE OF ORGANOMETALLIC MOLECULES - GENERALIZED MOLECULAR-ORBITAL, CONFIGURATION-INTERACTION CALCULATIONS ON FERROCENE. CHEMICAL PHYSICS LETTERS.
114(3), 338-342.
-
MEYERS, G. F., HALL, M. B., CHINN, J. W., & LAGOW, R. J.
(1985).
X-RAY PHOTOELECTRON-SPECTRA OF METHYLLITHIUM AND DILITHIOMETHANE. Journal of the American Chemical Society.
107(5), 1413-1414.
-
KUNZE, K. L., & HALL, M. B.
(1985).
ELECTRONIC-STRUCTURE AND BONDING IN THE BRIDGED ISOMER OF DICOBALTOCTACARBONYL. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
190(SEP), 386-INR.
-
TOMALIA, D. A., BAKER, H., DEWALD, J., HALL, M., KALLOS, G., MARTIN, S., ... SMITH, P.
(1985).
A NEW CLASS OF POLYMERS - STARBURST-DENDRITIC MACROMOLECULES. Polymer Journal.
17(1), 117-132.
-
NEWTON, J. E., & HALL, M. B.
(1984).
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON TRANSITION-METAL DIOXYGEN COMPLEXES - MODELS FOR IRON AND COBALT PORPHYRINS. Inorganic Chemistry.
23(26), 4627-4632.
-
POWELL, C. B., & HALL, M. B.
(1984).
MOLECULAR-ORBITAL CALCULATIONS ON DINITROGEN-BRIDGED TRANSITION-METAL DIMERS. Inorganic Chemistry.
23(26), 4619-4627.
-
CHESKY, P. T., & HALL, M. B.
(1984).
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.
106(18), 5186-5188.
-
MORRISSHERWOOD, B. J., POWELL, C. B., & HALL, M. B.
(1984).
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.
106(18), 5079-5083.
-
TAYLOR, T. E., & HALL, M. B.
(1984).
THEORETICAL COMPARISON BETWEEN NUCLEOPHILIC AND ELECTROPHILIC TRANSITION-METAL CARBENES USING GENERALIZED MOLECULAR-ORBITAL AND CONFIGURATION-INTERACTION METHODS. Journal of the American Chemical Society.
106(6), 1576-1584.
-
CHINN, J. W., & HALL, M. B.
(1984).
COMPARISON OF ISOLOBAL FRAGMENTS - BONDING OF TRICARBONYLIRON AND CYCLOPENTADIENYLCOBALT TO CYCLOBUTADIENE AND CYCLOPENTADIENONE. Organometallics.
3(2), 284-288.
-
MEYERS, G. F., & HALL, M. B.
(1984).
CHARACTERIZATION OF A FISCHER-TROPSCH CATALYST PREPARED BY DECARBONYLATION OF DODECACARBONYLTETRACOBALT ON ALUMINA. Inorganic Chemistry.
23(2), 124-131.
-
ALJIBORI, S., HALL, M., HUTTON, A. T., & SHAW, B. L.
(1984).
SYNTHESIS OF [M(CO)4(PH2PCHRPPH2)] (M = CR, MO, OR W - R = COPH OR COC6H4ME-P) AND PHOTOCHEMICALLY INDUCED REACTIONS OF THE COMPLEX [W(CO)4(PH2PCH(COPH)PPH2)] - CRYSTAL-STRUCTURES OF THE COMPLEXES [W(CO)4(PH2POC(PH)=CHPPH2)] AND [W(CO)4(PPH2OH)(PPH2CH2COPH)]. Journal- Chemical Society Dalton Transactions.
0(5), 863-867.
-
SCHOONHEYDT, R. A., HALL, M. B., & LUNSFORD, J. H.
(1983).
SILVER CLUSTERS IN ZEOLITES - FENSKE-HALL SELF-CONSISTENT FIELD MOLECULAR-ORBITAL CALCULATIONS. Inorganic Chemistry.
22(26), 3834-3839.
-
CHESKY, P. T., & HALL, M. B.
(1983).
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .4. PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON COBALT, IRON, RUTHENIUM, AND OSMIUM SULFIDE NONACARBONYL CLUSTERS. Inorganic Chemistry.
22(21), 2998-3007.
-
CHESKY, P. T., & HALL, M. B.
(1983).
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .5. PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS OF HYDROGEN-BRIDGED AND HALOGEN-BRIDGED TRIOSMIUM DECACARBONYLS. Inorganic Chemistry.
22(22), 3327-3335.
-
CHINN, J. W., & HALL, M. B.
(1983).
GENERALIZED MOLECULAR-ORBITAL CALCULATIONS ON THE GROUND AND IONIC STATES OF (ETA-4-CYCLOBUTADIENE)TRICARBONYLIRON(0). Inorganic Chemistry.
22(19), 2759-2766.
-
CHINN, J. W., & HALL, M. B.
(1983).
INTERRUPTION OF CONJUGATION IN POLYENES BOUND TO TRANSITION-METAL FRAGMENTS. Journal of the American Chemical Society.
105(15), 4930-4941.
-
CHESKY, P. T., & HALL, M. B.
(1983).
LOCALIZED ION STATES IN THE VALENCE PHOTOELECTRON-SPECTRA OF MIXED-METAL CARBONYL SULFIDE CLUSTERS. Inorganic Chemistry.
22(15), 2102-2104.
-
KOK, R. A., & HALL, M. B.
(1983).
A THEORETICAL INVESTIGATION OF THE BOND LENGTH OF DICHROMIUM. The Journal of physical chemistry.
87(5), 715-717.
-
KOK, R. A., & HALL, M. B.
(1983).
ELECTRONIC-STRUCTURE AND DISSOCIATION-ENERGY OF THE MOLYBDENUM-TO-MOLYBDENUM TRIPLE BOND. Inorganic Chemistry.
22(5), 728-734.
-
KOK, R. A., & HALL, M. B.
(1983).
BRIDGING LIGAND EFFECTS IN QUADRUPLY BONDED DICHROMIUM(II) COMPOUNDS. Journal of the American Chemical Society.
105(3), 676-677.
-
KOK, R. A., & HALL, M. B.
(1983).
THEORETICAL CALCULATIONS ON THE STRENGTHS OF CHROMIUM-CHROMIUM QUADRUPLY BONDED SYSTEMS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
186(AUG), 60-INOR.
-
HALL, M., & SOWERBY, D. B.
(1983).
DONOR PROPERTIES OF TRIPHENYLANTIMONY DIHALIDES - PREPARATION AND CRYSTAL-STRUCTURES OF PH3SBCL2.SBCL3 AND [PH3SBCL][SBCL6]. Journal- Chemical Society Dalton Transactions.
0(6), 1095-1099.
-
SHERWOOD, D. E., & HALL, M. B.
(1983).
THEORETICAL-STUDY OF THE DISSOCIATION OF A SINGLE CARBONYL FROM CHROMIUM HEXACARBONYL. Inorganic Chemistry.
22(1), 93-100.
-
SHERWOOD, D. E., & HALL, M. B.
(1982).
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .3. PHOTOELECTRON-SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON NONACARBONYLTRIS (MU-HYDRIDO) (MU-ALKYLIDYNE)TRIRUTHENIUM. Organometallics.
1(11), 1519-1524.
-
SHERWOOD, D. E., & HALL, M. B.
(1982).
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .2. PHOTO-ELECTRON SPECTRUM AND MOLECULAR-ORBITAL CALCULATIONS OF DECACARBONYLDIHYDRIDOTRIOSMIUM. Inorganic Chemistry.
21(9), 3458-3464.
-
ALJIBORI, S., HALL, M., HUTTON, A. T., & SHAW, B. L.
(1982).
PHOTOCHEMICALLY INDUCED CHELATE RING EXPANSION AND HYDROLYSIS REACTIONS - X-RAY CRYSTAL-STRUCTURES OF [W(PPH2OC(PH)=CHPPH2)(CO)4] AND [W(PPH2OH)(PPH2CH2COPH)(CO)4]. Journal of the Chemical Society, Chemical Communications.
0(18), 1069-1071.
-
BURSTEN, B. E., COTTON, F. A., HALL, M. B., & NAJJAR, R. C.
(1982).
SURVEY OF THE BONDING IN SEVERAL STRUCTURAL TYPES OF TRINUCLEAR MOLYBDENUM AND TUNGSTEN CLUSTER COMPOUNDS. Inorganic Chemistry.
21(1), 302-307.
-
CHESKY, P. T., & HALL, M. B.
(1981).
ELECTRONIC-STRUCTURE OF METAL-CLUSTERS .1. PHOTO-ELECTRON SPECTRA AND MOLECULAR-ORBITAL CALCULATIONS ON (ALKYLIDYNE)TRICOBALT NONACARBONYL CLUSTERS. Inorganic Chemistry.
20(12), 4419-4425.
-
MORRISSHERWOOD, B. J., & HALL, M. B.
(1981).
THEORETICAL-STUDY OF THE STRUCTURE OF TETRABORANE(10). CHEMICAL PHYSICS LETTERS.
84(1), 194-196.
-
MORRISSHERWOOD, B. J., KOLTHAMMER, B., & HALL, M. B.
(1981).
PHOTOELECTRON-SPECTRA OF AND MOLECULAR-ORBITAL CALCULATIONS ON (ETA-5-CYCLOPENTADIENYL)DINITROSYLHALOCHROMIUM AND (ETA-5-CYCLOPENTADIENYL)DINITROSYLHALOTUNGSTEN. Inorganic Chemistry.
20(9), 2771-2776.
-
KOK, R. A., & HALL, M. B.
(1981).
THEORETICAL CALCULATIONS ON THE STRENGTHS OF METAL-METAL MULTIPLE BONDED SYSTEMS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
181(MAR), 164-INOR.
-
HALL, M., & SOWERBY, D. B.
(1980).
ANTIMONY(III) ACETATE AND THIOACETATE - SPECTRA AND CRYSTAL-STRUCTURES. Journal- Chemical Society Dalton Transactions.
0(8), 1292-1296.
-
BAILEY, N. A., FENTON, D. E., FRANKLIN, M. V., & HALL, M.
(1980).
TERNARY COMPLEXES OF COPPER(II) WITH MIXED ACETYLACETONATE AND NITROGEN-CONTAINING LIGANDS. Journal- Chemical Society Dalton Transactions.
0(6), 984-990.
-
LYNCH, T. J., NEWCOMB, M., BERGBREITER, D. E., & HALL, M. B.
(1980).
MOLECULAR-STRUCTURE OF THE LITHIUM ENOLATE OF ACETALDEHYDE. Journal of Organic Chemistry.
45(24), 5005-5006.
-
PEARCE, J. R., SHERWOOD, D. E., HALL, M. B., & LUNSFORD, J. H.
(1980).
PHYSICAL AND CHEMICAL CHARACTERIZATION OF CR-Y AND CR-X ZEOLITES. The Journal of physical chemistry.
84(24), 3215-3223.
-
BURSTEN, B. E., COTTON, F. A., & HALL, M. B.
(1980).
DIMOLYBDENUM - NATURE OF THE SEXTUPLE BOND. Journal of the American Chemical Society.
102(20), 6348-6349.
-
TAYLOR, T. E., & HALL, M. B.
(1980).
GENERALIZED MOLECULAR-ORBITAL THEORY - APPLICATION TO BORANE AND DIBORANE. Journal of the American Chemical Society.
102(19), 6136-6142.
-
HAWKINS, T. W., & HALL, M. B.
(1980).
ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON SQUARE-PYRAMIDAL IRON NITROSYLS - GEOMETRY AND ELECTRONIC-STRUCTURE OF [FENO]6, [FENO]7, AND [FENO]8 SYSTEMS. Inorganic Chemistry.
19(6), 1735-1739.
-
SHERWOOD, D. E., & HALL, M. B.
(1980).
THEORETICAL-STUDY OF VIBRATIONAL INTERACTION COORDINATES AND PI-BONDING IN CHROMIUM HEXACARBONYL - COMPARISON WITH COBALT HEXACYANIDE AND NICKEL TETRACARBONYL. Inorganic Chemistry.
19(6), 1805-1809.
-
HALL, M. B.
(1980).
BOND-ENERGY AND CONFORMATION OF THE MOLYBDENUM-TO-MOLYBDENUM TRIPLE BOND. Journal of the American Chemical Society.
102(6), 2104-2106.
-
HALL, M., & SOWERBY, D. B.
(1980).
SYNTHESIS AND CRYSTAL-STRUCTURE OF BIS-(TRIPHENYLANTIMONY CATECHOLATE) HYDRATE - NEW SQUARE-PYRAMIDAL ANTIMONY(V) COMPOUND. Journal of the American Chemical Society.
102(2), 628-632.
-
HALL, M. B., & SHERWOOD, D. E.
(1979).
REASSIGNMENT OF THE SATELLITES IN THE X-RAY PHOTOELECTRON-SPECTRA OF CHROMIUM HEXACARBONYL. Inorganic Chemistry.
18(8), 2323-2325.
-
HALL, M. B.
(1979).
GENERALIZED MOLECULAR-ORBITAL THEORY. 61(3), 461-464.
-
Hall, M. B.
(1979).
Generalized Molecular Orbital Theory: Ground State and Ionization Potentials of Water and Dinitrogen. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
16(S13), 195-203.
-
CHINN, J. W., & HALL, M. B.
(1979).
THEORETICAL STUDIES OF STRUCTURAL-CHANGES IN POLYENES COORDINATED TO TRANSITION-METAL FRAGMENTS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
289-289.
-
HALL, M., & SOWERBY, D. B.
(1979).
PREPARATION AND X-RAY CRYSTAL-STRUCTURE OF BIS(PYRIDINIUM)-MU-DICHLORO-MU-OXO-TETRACHLORODIANTIMONATE(III) - DISCRETE ANTIMONY(III) OXYCHLORO-ANION. Journal of the Chemical Society, Chemical Communications.
0(24), 1134-1135.
-
SHERWOOD, D. E., & HALL, M. B.
(1978).
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.
17(12), 3397-3401.
-
HALL, M. B.
(1978).
GENERALIZED-MOLECULAR-ORBITAL THEORY - SIMPLE MULTICONFIGURATION SELF-CONSISTENT-FIELD METHOD. 14(5), 613-621.
-
HALL, M. B.
(1978).
VALENCE SHELL ELECTRON PAIR REPULSIONS AND PAULI EXCLUSION PRINCIPLE. Journal of the American Chemical Society.
100(20), 6333-6338.
-
YARBROUGH, L. W., & HALL, M. B.
(1978).
PHOTOELECTRON-SPECTRA OF SUBSTITUTED CHROMIUM, MOLYBDENUM, AND TUNGSTEN PENTACARBONYLS - RELATIVE PI-ACCEPTOR AND SIGMA-DONOR PROPERTIES OF VARIOUS PHOSPHORUS LIGANDS. Inorganic Chemistry.
17(8), 2269-2275.
-
HALL, M. B.
(1978).
STEREOCHEMICAL ACTIVITY OF S-ORBITALS. Inorganic Chemistry.
17(8), 2261-2269.
-
YARBROUGH, L. W., & HALL, M. B.
(1978).
PHOTOELECTRON SPECTRAL ASSIGNMENTS BASED ON ABINITIO MO CALCULATIONS FOR BICYCLIC PHOSPHORUS-COMPOUNDS P[OCH2]3CME AND P[CH2O]3CME. Journal of the Chemical Society, Chemical Communications.
0(4), 161-162.
-
HALL, M. B., & YARBROUGH, L. W.
(1977).
PHOTOELECTRON-SPECTRA OF SUBSTITUTED CHROMIUM, MOLYBDENUM, AND TUNGSTEN PENTACARBONYLS - RELATIVE PI ACCEPTOR AND SIGMA DONOR PROPERTIES OF VARIOUS PHOSPHINES AND PHOSPHITES. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
174(SEP), 3-3.
-
TEO, B. K., HALL, M. B., FENSKE, R. F., & DAHL, L. F.
(1975).
NONPARAMETERIZED MOLECULAR-ORBITAL CALCULATIONS OF LIGAND-BRIDGED FE2(CO)3X2-TYPE DIMERS CONTAINING METAL-METAL INTERACTIONS. Inorganic Chemistry.
14(12), 3103-3117.
-
HALL, M. B., HILLIER, I. H., CONNOR, J. A., GUEST, M. F., & LLOYD, D. R.
(1975).
ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .3. LOW-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL CYCLOBUTADIENE. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
30(3), 839-848.
-
HALL, M. B.
(1975).
USE OF SPIN-ORBIT-COUPLING IN INTERPRETATION OF PHOTOELECTRON-SPECTRA .1. APPLICATION TO SUBSTITUTED RHENIUM PENTACARBONYLS. Journal of the American Chemical Society.
97(8), 2057-2065.
-
HALL, M. B.
(1975).
SEMIQUANTITATIVE MODEL OF SPIN-ORBIT-COUPLING IN DOUBLET STATES AND ITS APPLICATION TO PHOTOELECTRON-SPECTRA OF DIATOMIC HALOGENS. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
9(S9), 237-243.
-
CONNOR, J. A., DERRICK, L., HALL, M. B., HILLIER, I. H., GUEST, M. F., HIGGINSO, B. R., & LLOYD, D. R.
(1974).
ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPLEXES CONTAINING ORGANIC LIGANDS .1. LOW AND HIGH-ENERGY PHOTOELECTRON-SPECTRA AND AB-INITIO SCF-MO CALCULATIONS OF IRON TRICARBONYL BUTADIENE. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
28(5), 1193-1205.
-
TEO, B. K., HALL, M. B., FENSKE, R. F., & DAHL, L. F.
(1974).
NONPARAMETERIZED MO CALCULATIONS OF LIGAND-BRIDGED M2 (CO)8 - (MU2 -X)2- TYPE DIMERS CONTAINING METAL-METAL INTERACTIONS - EVIDENCE FOR DICTATION OF STEREOCHEMISTRY BY ONE-ELECTRON AND 2-ELECTRON METAL-METAL SIGMA-TYPE BONDS. 70(3), 413-420.
-
LLOYD, M. K., MCCLEVER, J. A., ORCHARD, D. G., CONNOR, J. A., HALL, M. B., HILLIER, I. H., JONES, E. M., & MCEWEN, G. K.
(1973).
ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES - CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS. Journal- Chemical Society Dalton Transactions.
0(17), 1743-1747.
-
AARONS, L. J., GUEST, M. F., HALL, M. B., & HILLIER, I. H.
(1973).
THEORETICAL STUDY OF GEOMETRY OF PH3, PF3 AND THEIR GROUND IONIC STATES. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
69(5), 643-647.
-
AARONS, L. J., GUEST, M. F., HALL, M. B., & HILLIER, I. H.
(1973).
USE OF KOOPMANS THEOREM TO INTERPRET CORE ELECTRON IONIZATION POTENTIALS. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
69(4), 563-568.
-
GUEST, M. F., HALL, M. B., & HILLIER, I. H.
(1973).
AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF TRANSITION-METAL COMPLEXES .4. ELECTRONIC-STRUCTURE OF MN(CO)5H, MN(CO)5CH3, MN(CO)5CL AND MN(CO)5CN. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics.
25(3), 629-640.
-
TEO, B. K., HALL, M. B., FENSKE, R. F., & DAHL, L. F.
(1973).
NON-PARAMETERIZED MOLECULAR-ORBITAL CALCULATIONS ON TRANSITION-METAL CLUSTERS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
7-&.
-
GUEST, M. F., HALL, M. B., & HILLIER, I. H.
(1973).
AB-INITIO MOLECULAR-ORBITAL STUDY OF GEOMETRY OF INTERHALOGENS. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
69(12), 1829-1834.
-
BARBER, M., CONNOR, J. A., DERRICK, L., HALL, M. B., & HILLIER, I. H.
(1973).
HIGH-ENERGY PHOTOELECTRON SPECTROSCOPY OF TRANSITION-METAL COMPLEXES .2. METALLOCENES. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
69(4), 559-562.
-
CONNOR, J. A., HALL, M. B., HILLIER, I. H., MEREDITH, W. N., BARBER, M., & HERD, Q.
(1973).
HIGH-ENERGY PHOTOELECTRON-SPECTROSCOPY OF TRANSITION-METAL COMPLEXES .3. DIRECT MEASUREMENT AND INTERPRETATION OF CORE LEVEL SHIFTS BETWEEN FREE AND COMPLEXED CO, AND BONDING IN SOME SUBSTITUTED MANGANESE PENTACARBONYLS. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
69(11), 1677-1684.
-
Hall, M. B., Guest, M. F., Hillier, I. H., Lloyd, D. R., Orchard, A. F., & Potts, A. W.
(1972).
On the assignment of the He I photoelectron spectrum of silicon tetrafluoride. Journal of Electron Spectroscopy and Related Phenomena.
1(5), 497-499.
-
HALL, M. B., GUEST, M. F., & HILLIER, I. H.
(1972).
BONDING AND PHOTOELECTRON SPECTRA OF MN(CO)5H AND MN(CO)5CH3. CHEMICAL PHYSICS LETTERS.
15(4), 592-&.
-
HALL, M. B., & FENSKE, R. F.
(1972).
FORCE CONSTANTS AND ELECTRONIC-STRUCTURE OF CARBONYL GROUPS - D6 CARBONYL HALIDES AND DIHALIDES. Inorganic Chemistry.
11(7), 1619-&.
-
HALL, M. B., & FENSKE, R. F.
(1972).
ELECTRONIC-STRUCTURE AND BONDING IN METHYL(PENTACARBONYL)MANGANESE AND PERFLUOROMETHYL(PENTACARBONYL)MANGANESE. Inorganic Chemistry.
11(4), 768-&.
-
Leach, S., Orchard, A. F., Lloyd, D. R., Raftery, J., Schmidt, W., Pedley, J. B., ... Hall, M. B.
(1972).
General discussion. Faraday Discussions.
54(0), 93-97.
-
BARBER, M., CONNOR, J. A., GUEST, M. F., HALL, M. B., HILLIER, I. H., & MEREDITH, W. N.
(1972).
HIGH-ENERGY PHOTOELECTRON SPECTROSCOPY OF TRANSITION-METAL COMPLEXES .1. BONDING IN SUBSTITUTED AND UNSUBSTITUTED FIRST ROW CARBONYLS. Faraday Discussions.
54(0), 219-226.
-
LYNAUGH, N., LLOYD, D. R., GUEST, M. F., HALL, M. B., & HILLIER, I. H.
(1972).
PHOTOELECTRON STUDIES OF BORON-COMPOUNDS .4. EXPERIMENTAL AND THEORETICAL STUDIES OF DIBORON TETRACHLORIDE AND DIBORON TETRAFLUORIDE. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics.
68(12), 2192-2199.
-
Zarcone, S. R., Zhang, Z., Handunneththige, S., Ni, Z., Bhuvanesh, N., Nippe, M., ... Gladysz, J. A.
A Caged Neutral 17-Valence-Electron Iron(I) Radical [Fe(CO)2(Cl)(P((CH2)10)3P)]: Synthetic, Structural, Spectroscopic, Redox, and Computational Studies. Inorganic Chemistry.
63(35), 16313-16326.
-
Hall, M. B., & Couty, M.
Generalized molecular orbital theory II (GMO2). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
213, 192-PHYS.
-
Daniels, A. L., Ghaffari, B., Kong, D., Guan, J., Hall, M. B., & Baker, R. T.
Metathesis and Metallacycle Reactivity of d10 Ni Perfluorocarbenes with Alkenes. Organometallics.
-
SHERWOOD, P., HALL, M. B., JEFFERY, J. C., & STONE, F.
STRUCTURAL AND THEORETICAL-STUDIES ON THE ROLE OF MOLYBDENUM-CARBON TRIPLE BONDS AS 2 AND 4 ELECTRON-DONORS. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
197, 439-INOR.
-
Peterson, K. A., Li, Y. M., Francisco, J. S., Zou, P., Webster, C. E., Prez, 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.
119(15), 7864-7870.
-
Quiroz, M., Jana, M., Liu, K., Bhuvanesh, N., Hall, M. B., & Darensbourg, M. Y.
(2024).
Site specific redox properties in ligand differentiated di-nickel complexes inspired by the acetyl CoA synthase active site
-
chapter
-
Ding, S., & Hall, M. B.
(2016).
The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes. Structure and Bonding.
CHEMICAL BOND I: 100 YEARS OLD AND GETTING STRONGER.
(pp. 199-248).
Springer Nature.
-
Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2006).
The Activation of Dihydrogen. Activation of Small Molecules.
(pp. 121-158).
Wiley.
-
Webster, C. E., & Hall, M. B.
(2005).
Forty years of Fenske-Hall molecular orbital theory. THEORY AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY: THE FIRST FORTY YEARS.
(pp. 1143-1165).
Elsevier.
-
Ding, S., & Hall, M. B.
(2016).
The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes. Structure and Bonding.
CHEMICAL BOND I: 100 YEARS OLD AND GETTING STRONGER.
(pp. 199-248).
Springer Nature.
-
conference paper
-
Ehnbom, A., Perez, L., Hall, M., & Gladysz, J.
(2019).
Computational simulation of homeomorphic isomerism in phosphine macrobicycles: Topology, spectroscopy, and stability of in/out isomers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ehnbom, A., Kuszynski, J., Perez, L., Hall, M., & Gladysz, J.
(2019).
Elucidating homeomorphic isomerism in macrobicycles of the pnictogen-series. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Brothers, E., Ninkovic, D., Zaric, S., & Hall, M.
(2018).
C-H bond activation catalyst elucidation and improvement. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ding, S., Ghosh, P., Hall, M., & Darensbourg, M.
(2018).
How nitrosyls soften first row transition metals for hydrogenase-inspired HER electrocatalysis: Mechanistic and computational studies. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ding, S., Tong, Y., Darensbourg, M., & Hall, M.
(2018).
Mechanistic insight of M(N2S2) metalloligand in Re-based electro-catalysts for CO2 reduction. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Niu, S., Nelson, A. E., De La Torre, P., Works, C., & Hall, M.
(2018).
Probing photochemical processes of [FeFe]-hydrogenase model compounds by combined spectroscopic/computational study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ehnbom, A., Joshi, H., Kharel, S., Perez, L., Hall, M., & Gladysz, J.
(2018).
Revealing and predicting the stability of PtII-containing molecular gyroscope isomers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ding, S., Ghosh, P., Hall, M., & Darensbourg, M.
(2018).
Structure/function analysis of a series of bimetallic, hydrogenase-inspired, HER electrocatalysts. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ghosh, P., Ding, S., Quiroz, M., Hsieh, C., Hall, M., & Darensbourg, M.
(2018).
Triplet, high-spin, linear {Fe(NO)} 8: Redox feature of a stable diiron trinitrosyl complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Lunsford, A., Arnet, N., Ding, S., Hall, M., & Darensbourg, M.
(2018).
Bifunctional metalloligands in MN2S2Re/Mn(CO)3X complexes designed for CO2 reduction catalysts. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Niu, S., Zaric, S., Brothers, E., & Hall, M.
(2018).
Exploring structural and redox properties of biomimetic models of metal-A binding site in Alzheimer's disease using DFT. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Hall, M. B.
(2017).
Intriguing Aspects of Non-innocent Ligands in Transition Metal Complexes. Acta Crystallographica Section A: Foundations and Advances.
A28-A28.
-
Niu, S., & Hall, M.
(2017).
Exploring photochemical processes of [FeFe]-hydrogenase analogues using DFT and TDDFT methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ding, S., Ghosh, P., Lunsford, A., Wang, N., Bhuvanesh, N., Hall, M., & Darensbourg, M.
(2017).
Hemilabile bridging thiolates as proton shuttles in bioinspired H2 production electrocatalysts. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Ding, S., Crouthers, D., Denny, J., Bethel, R., Hsieh, C., Hall, M., & Darensbourg, M.
(2016).
Comparison of S-H bond vs. S-Au bond beyond the isolobal relationship between proton and gold-phosphine anion. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Zaric, S., Ninkovic, D., Vojislavljevic-Vasilev, D., Medakovic, V., Brothers, E., & Hall, M.
(2016).
Study of stacking interactions between benzene and cyclohexane. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Raju, R., Hall, M., & Brothers, E.
(2015).
Density functional modeling of an electrocatalyst for olefin purification. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Hsieh, C., Erdem, O., Harman, S., Singleton, M., Reijerse, E., Lubitz, W., ... Darensbourg, M.
(2013).
Structural and spectroscopic features of mixed valent FeIIFeI complexes and factors related to the rotated configuration of diiron hydrogenase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
13089-13102.
-
Cisneros, J. E., Renz, A., & Hall, M.
(2013).
Theoretical comparison of C-H activation rates of CpRh(R); R=CO or CNCH3. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Tye, J. W., Darensbourg, M. Y., Hall, M. B., & Hartwig, J. F.
(2008).
AEI 50-Synergy between experiment and theory: Iron-catalyzed dihydrogen production and copper-catalyzed C-N bond formation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Yang, X., & Hall, M. B.
(2008).
INOR 122-Carbon-hydrogen vs. carbon-halogen bond activation: A new look at an old mechanism. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Hall, M. B.
(2008).
INOR 373-Density functional calculations on the structure and reaction of metal dithiolene complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Darensbourg, M. Y., Thomas, C. M., Savoie, B., Tye, J. W., & Hall, M. B.
(2008).
INOR 694-Redox active ligands as related to the active site of [FeFe]-hydrogenase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Yang, X., & Hall, M. B.
(2008).
COMP 30-Dehydrogenation of ammonia-borane catalyzed by N-heterocyclic carbene nickel complexes: A DFT study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Perez, L. M., Hall, M. B., Beddie, C., Kim, D. Y., & Girolami, G. S.
(2008).
INOR 274-Diboranamides: A new class of chelating ligands for transition metals - M(H3BNMe2BH3)2, M = Ti, Cr, Mn, and Mo. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Surawatanawong, P., Tye, J. W., & Hall, M. B.
(2008).
INOR 522-Factors affecting the products formed by cytochrome P450 and superoxide reductase (SOR) enzymes: A density functional theory study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Hall, M. B.
(2008).
INOR 540-Carbon-hydrogen bond activation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Hall, M. B.
(2008).
PHYS 292-Carbon-hydrogen bond activation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
-
Yang, X., & Hall, M. B.
(2007).
INOR 1276-An apparent violation of microscopic reversibility: Mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
230-230.
-
Tye, J. W., Darensbourg, M. Y., & Hall, M. B.
(2006).
The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity. 123-128.
-
Zaric, S. D., Milcic, M., Stevic, M., Holclajtner-Antunovic, I., & Hall, M. B.
(2006).
Fenske-Hall calculations on polyoxometalate anion. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B.
607-+.
-
Niu, S., Thomson, L., Li, S., Cao, Z., Fan, H., Fan, Y., Pardo, A., & Hall, M. B.
(2006).
Modelling metalloenzymes: Nickel-iron and Di-iron hydrogenases. RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B.
1295-1295.
-
Hall, M. B., Pardo, A., Fan, Y. B., & Fan, H. J.
(2005).
Modeling metalloenzymes: Nickel-iron hydrogenases. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U1080-U1080.
-
Beddie, C., & Hall, M. B.
(2005).
Theoretical investigations of ruthenium catalyzed alkene hydrosilation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U1102-U1102.
-
Zaric, S. D., Webster, C. E., & Hall, M. B.
(2003).
Theoretical study of alkane activation by tris (pyrazolyl)borate rhodium carbonyl. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U142-U142.
-
Zaric, S. D., & Hall, M. B.
(2003).
Theoretical study of molybdenum oxotransferase model. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U39-U39.
-
Fan, Y. B., Webster, C. E., & Hall, M. B.
(2003).
Theoretical study on the mechanism of the regiospecific functionalization of alkanes catalyzed by CpRh(4-C6H6) complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
U128-U128.
-
Hall, M. B., & Webster, C. E.
(2002).
PREDICTING STRUCTURES AND ENERGETICS IN TRANSITION METAL POLYHYDRIDE COMPLEXES. Acta Crystallographica Section A: Foundations and Advances.
C219-C219.
-
Fan, Y., & Hall, M. B.
(2002).
Theoretical studies of inorganic and organometallic reaction mechanisms. Part 21. Carbon-hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl. 713-718.
-
MacDougall, P. J., & Hall, M. B.
(1990).
Laplacian of the electronic charge distribution in transition metal complexes: a progress report. Transactions of the American Crystallographic Association.
105-123.
-
Hall, M. B., & Meyers, G. F.
(1983).
FISCHER TROPSCH SYNTHESIS ON SUPPORTED METAL CLUSTERS. 236-239.
-
Ehnbom, A., Perez, L., Hall, M., & Gladysz, J.
(2019).
Computational simulation of homeomorphic isomerism in phosphine macrobicycles: Topology, spectroscopy, and stability of in/out isomers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
Research
principal investigator on
- SusChEM: Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems awarded by National Science Foundation - (Arlington, Virginia, United States) 2017 - 2021
- Investigation of interactions responsible for amyloid formation in various diseases awarded by Qatar National Research Fund - (Doha, Qatar) 2016 - 2019
- Computational Investigation of Carbon-Hydrogen Bond Activation awarded by Qatar National Research Fund - (Doha, Qatar) 2015 - 2018
- Theoretical Studies of Inorganic, Organometallic, and Bioinorganic Systems awarded by National Science Foundation - (Arlington, Virginia, United States) 2013 - 2017
Teaching
teaching activities
- CHEM107 Gen Chem For Engineers Instructor
- CHEM491 Hnr-research Instructor
- CHEM641 Struc Inorganic Chem Instructor
- CHEM691 Research Instructor
Works By Students
chaired theses and dissertations
-
Ding, Shengda (2017-12). The Computational Modeling of Organometallic Compounds and Reactions Inspired By Hydrogenases.
-
Guan, Yanfei (2018-07). Automating Quantum Mechanical Predictions of the Stereoselectivity of Asymmetric Reactions and Progress Toward Understanding the Packing of Curved Polycyclic Aromatic Hydrocarbons.
-
Kritikou, Stella (2014-02). Theoretical Investigation of Iridium (II) Sulfides Ir2(u-S)2(PH3)4 AND Ir2(u-S)2(PPh3)4.
-
Pitts, Amanda (2013-08). Computational Studies of the Electronic Structures and Mechanisms of Late Transition Metal Systems.
-
Surawatanawong, Panida (2010-07). Theoretical Studies of Structures and Mechanisms in Organometallic and Bioinorganic Chemistry: Heck Reaction with Palladium Phosphines, Active Sites of Superoxide Reductase and Cytochrome P450 Monooxygenase, and Tetrairon Hexathiolate Hydrogenase Model.
-
Tye, Jesse Wayne (2009-05). Explorations of iron-iron hydrogenase active site models by experiment and theory.
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Vastine, Benjamin Alan (2009-05). Understanding mechanisms for C-H bond activation.
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Xu, Zhenggang (2014-07). Structures and Reactivity of Transition-Metal Compounds Featuring Metal-Ligand Multiple Bonds.
Background
education and training
awards and honors
- AAAS Fellow, conferred by American Association For The Advancement of Science - (Washington D.C., District of Columbia, United States), 2023
- Association of Former Students University-Level Distinguished Achievement Award, The, conferred by Texas A&M University - (College Station, Texas, United States), 2005
Contact
first name
- Michael
has last name
- Hall
mailing address
-
Texas A&M University
Chemistry Department
3255 TAMU
College Station, TX 77843-3255
USA
Other
- mbhall@tamu.edu