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Michael B. Hall - Publications

Affiliations: 
Texas A & M University, College Station, TX, United States 
Area:
Inorganic Chemistry, Theoretical Chemistry
Website:
http://www.chem.tamu.edu/faculty/michael-hall/

147 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yang X, Elrod LC, Le T, Vega VS, Naumann H, Rezenom Y, Reibenspies JH, Hall MB, Darensbourg MY. Controlling O Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites. Journal of the American Chemical Society. PMID 31465212 DOI: 10.1021/jacs.9b07448  0.96
2019 Popescu CV, Ding S, Ghosh P, Hall MB, Cohara M. Mössbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution. Inorganic Chemistry. PMID 31059245 DOI: 10.1021/acs.inorgchem.9b00746  0.76
2019 Yang X, Elrod LC, Reibenspies JH, Hall MB, Darensbourg MY. Oxygen uptake in complexes related to [NiFeS]- and [NiFeSe]-hydrogenase active sites. Chemical Science. 10: 1368-1373. PMID 30809352 DOI: 10.1039/c8sc04436h  0.96
2019 Ehnbom A, Hall MB, Gladysz JA. Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes. Organic Letters. PMID 30657692 DOI: 10.1021/acs.orglett.8b03990  1
2018 Malenov DP, Veljković DŽ, Hall MB, Brothers EN, Zarić SD. Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). Physical Chemistry Chemical Physics : Pccp. PMID 30566142 DOI: 10.1039/c8cp06312e  0.36
2018 Ghosh P, Ding S, Quiroz MY, Bhuvanesh NY, Hsieh CH, Palacios PM, Pierce BS, Darensbourg MY, Hall MB. Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N₂S₂-Fe(NO)₂. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30216575 DOI: 10.1002/chem.201804168  0.96
2018 Burns CP, Yang X, Sung S, Wofford JD, Bhuvanesh NS, Hall MB, Nippe M. Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex. Chemical Communications (Cambridge, England). PMID 30206622 DOI: 10.1039/c8cc05243c  0.6
2018 Sil D, Martinez Z, Ding S, Bhuvanesh N, Darensbourg DJ, Hall MB, Darensbourg MY. Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. Journal of the American Chemical Society. PMID 30001628 DOI: 10.1021/jacs.8b04189  0.96
2018 Burns CP, Yang X, Wofford JD, Bhuvanesh NS, Hall MB, Nippe M. Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes. Angewandte Chemie (International Ed. in English). PMID 29719101 DOI: 10.1002/anie.201803761  0.6
2017 Ghosh P, Ding S, Chupik RB, Quiroz M, Hsieh CH, Bhuvanesh N, Hall MB, Darensbourg MY. A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts. Chemical Science. 8: 8291-8300. PMID 29619175 DOI: 10.1039/c7sc03378h  0.96
2017 Ding S, Ghosh P, Darensbourg MY, Hall MB. 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. PMID 29087322 DOI: 10.1073/pnas.1710475114  0.96
2017 Ninković DB, Moncho S, Petrović PV, Zarić SD, Hall MB, Brothers EN. Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry. PMID 28707881 DOI: 10.1021/acs.inorgchem.7b01340  0.36
2017 Ninković DB, Malenov DP, Petrović PV, Brothers EN, Niu S, Hall MB, Belić MR, Zarić SD. Unexpected importance of aromatic-aliphatic and aliphatic side chain-backbone interactions in the stability of amyloids. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28657155 DOI: 10.1002/chem.201701351  0.36
2017 Lunsford AM, Goldstein KF, Cohan MA, Denny JA, Bhuvanesh N, Ding S, Hall MB, Darensbourg MY. Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes. Dalton Transactions (Cambridge, England : 2003). PMID 28322401 DOI: 10.1039/c7dt00600d  0.96
2016 Lunsford AM, Beto CC, Ding S, Erdem ÖF, Wang N, Bhuvanesh N, Hall MB, Darensbourg MY. Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase. Chemical Science. 7: 3710-3719. PMID 30009000 DOI: 10.1039/c6sc00213g  0.96
2016 Ding S, Ghosh P, Lunsford AM, Wang N, Bhuvanesh N, Hall MB, Darensbourg MY. Hemi-labile Bridging Thiolates as Proton Shuttles in Bio-inspired H2 Production Electrocatalysts. Journal of the American Chemical Society. PMID 27540751 DOI: 10.1021/jacs.6b06461  0.96
2016 Zhang S, Li H, Appel AM, Hall MB, Bullock M. Facile P-C/C-H Bond Cleavage Reactivity of Nickel Bis(diphosphine) Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27189413 DOI: 10.1002/chem.201601469  1
2016 Sredojević DN, Petrović PV, Janjić GV, Brothers EN, Hall MB, Zarić SD. The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. Journal of Molecular Modeling. 22: 30. PMID 26757913 DOI: 10.1007/s00894-015-2888-6  0.36
2015 Tang H, Guan J, Hall MB. Understanding the Radical Nature of an Oxidized Ruthenium Tris(thiolate) Complex and its Role in the Chemistry. Journal of the American Chemical Society. PMID 26592259 DOI: 10.1021/jacs.5b09309  1
2015 Liu C, Liu T, Hall MB. 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: 205-14. PMID 26574218 DOI: 10.1021/ct500594z  0.64
2015 Crouthers DJ, Ding S, Denny JA, Bethel RD, Hsieh CH, Hall MB, Darensbourg MY. A Reduced 2Fe2S Cluster Probe of Sulfur-Hydrogen versus Sulfur-Gold Interactions. Angewandte Chemie (International Ed. in English). 54: 11102-6. PMID 26352022 DOI: 10.1002/anie.201504574  0.96
2015 Li H, Hall MB. 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: 12330-42. PMID 26320885 DOI: 10.1021/jacs.5b07444  1
2015 Szatkowski L, Hall MB. Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. Inorganic Chemistry. PMID 26102430 DOI: 10.1021/acs.inorgchem.5b00693  1
2015 Moncho S, Brothers EN, Hall MB. Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. Journal of Molecular Modeling. 21: 107. PMID 25851104 DOI: 10.1007/s00894-015-2641-1  1
2015 Bethel RD, Crouthers DJ, Hsieh CH, Denny JA, Hall MB, Darensbourg MY. Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties. Inorganic Chemistry. 54: 3523-35. PMID 25767959 DOI: 10.1021/acs.inorgchem.5b00072  1
2015 Adams RD, Pearl WC, Wong YO, Hall MB, Walensky JR. Host-guest behavior of a heavy-atom heterocycle Re4(CO)16(μ-SbPh2)2(μ-H)2 obtained from a palladium-assisted ring opening dimerization of Re2(CO)8(μ-SbPh2)(μ-H). Inorganic Chemistry. 54: 3536-44. PMID 25756937 DOI: 10.1021/acs.inorgchem.5b00080  1
2015 Liu C, Liu T, Hall MB. 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: 205-214. DOI: 10.1021/ct500594z  1
2015 Li H, Hall MB. Computational mechanistic studies on reactions of transition metal complexes with noninnocent pincer ligands: Aromatization-dearomatization or not Acs Catalysis. 5: 1895-1913. DOI: 10.1021/cs501875z  1
2015 Pitts AL, Hall MB. Carbon-Hydrogen Bond Activation in Bis(2,6-dimethylbenzenethiolato)tris(trimethylphosphine)ruthenium(II): Ligand Dances and Solvent Transformations Organometallics. 34: 3129-3140. DOI: 10.1021/acs.organomet.5b00163  1
2014 Powers DC, Anderson BL, Hwang SJ, Powers TM, Pérez LM, Hall MB, Zheng SL, Chen YS, Nocera DG. Photocrystallographic observation of halide-bridged intermediates in halogen photoeliminations. Journal of the American Chemical Society. 136: 15346-55. PMID 25264809 DOI: 10.1021/ja508218v  1
2014 Zheng D, Wang N, Wang M, Ding S, Ma C, Darensbourg MY, Hall MB, Sun L. 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: 16817-23. PMID 25244613 DOI: 10.1021/ja5078014  1
2014 Dang L, Ni SF, Hall MB, Brothers EN. Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical study. Inorganic Chemistry. 53: 9692-702. PMID 25184506 DOI: 10.1021/ic501179b  1
2014 Li H, Brothers EN, Hall MB. Computational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysis. Inorganic Chemistry. 53: 9679-91. PMID 25171059 DOI: 10.1021/ic5011538  1
2014 Pitts AL, Wriglesworth A, Sun XZ, Calladine JA, Zari? SD, George MW, Hall MB. Carbon-hydrogen activation of cycloalkanes by cyclopentadienylcarbonylrhodium--a lifetime enigma. Journal of the American Chemical Society. 136: 8614-25. PMID 24823385 DOI: 10.1021/ja5014773  1
2014 Hsieh CH, Ding S, Erdem ÖF, Crouthers DJ, Liu T, McCrory CC, Lubitz W, Popescu CV, Reibenspies JH, Hall MB, Darensbourg MY. Redox active iron nitrosyl units in proton reduction electrocatalysis. Nature Communications. 5: 3684. PMID 24785411 DOI: 10.1038/ncomms4684  1
2014 Li H, Hall MB. Mechanism of the formation of carboxylate from alcohols and water catalyzed by a bipyridine-based ruthenium complex: a computational study. Journal of the American Chemical Society. 136: 383-95. PMID 24328295 DOI: 10.1021/ja410541v  1
2014 Xu Z, Hall MB. Computational study of the cycloaddition reactivity of the osmium silylyne Inorganica Chimica Acta. 422: 40-46. DOI: 10.1016/j.ica.2014.07.057  1
2013 Pitts AL, Hall MB. Investigating the electronic structure of the Atox1 copper(I) transfer mechanism with density functional theory. Inorganic Chemistry. 52: 10387-93. PMID 23978201 DOI: 10.1021/ic401106z  1
2013 Hayes PG, Xu Z, Beddie C, Keith JM, Hall MB, Tilley TD. The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex. Journal of the American Chemical Society. 135: 11780-3. PMID 23906040 DOI: 10.1021/ja406799y  1
2013 DeBord JD, Verkhoturov SV, Perez LM, North SW, Hall MB, Schweikert EA. Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions. The Journal of Chemical Physics. 138: 214301. PMID 23758365 DOI: 10.1063/1.4807602  1
2013 Pulukkody R, Kyran SJ, Bethel RD, Hsieh CH, Hall MB, Darensbourg DJ, Darensbourg MY. 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: 8423-30. PMID 23668326 DOI: 10.1021/ja403916v  1
2013 Sredojevi? DN, Ninkovi? DB, Janji? GV, Zhou J, Hall MB, Zari? SD. Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1797-800. PMID 23592321 DOI: 10.1002/cphc.201201062  1
2013 Dang L, Shibl MF, Yang X, Harrison DJ, Alak A, Lough AJ, Fekl U, Brothers EN, Hall MB. Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates. Inorganic Chemistry. 52: 3711-23. PMID 23484481 DOI: 10.1021/ic302236u  1
2013 Walensky JR, Fafard CM, Guo C, Brammell CM, Foxman BM, Hall MB, Ozerov OV. Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers. Inorganic Chemistry. 52: 2317-22. PMID 23421403 DOI: 10.1021/ic301629m  1
2013 Hsieh CH, Brothers SM, Reibenspies JH, Hall MB, Popescu CV, Darensbourg MY. Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes. Inorganic Chemistry. 52: 2119-24. PMID 23373599 DOI: 10.1021/ic3025149  1
2013 Zhou J, Hall MB. The mechanism of addition of aldehydes to germene in different solvents: A DFT study Journal of Organometallic Chemistry. 748: 8-12. DOI: 10.1016/j.jorganchem.2013.08.005  1
2013 Shibl MF, Dang L, Raju RK, Hall MB, Brothers EN. A mechanism for the addition of ethylene to nickel bis-dithiolene International Journal of Quantum Chemistry. 113: 1621-1625. DOI: 10.1002/qua.24370  1
2012 Hsieh CH, Erdem OF, Harman SD, Singleton ML, Reijerse E, Lubitz W, Popescu CV, Reibenspies JH, Brothers SM, Hall MB, Darensbourg MY. 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: 13089-102. PMID 22774845 DOI: 10.1021/ja304866r  1
2012 Dang L, Shibl MF, Yang X, Alak A, Harrison DJ, Fekl U, Brothers EN, Hall MB. 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: 4481-4. PMID 22364208 DOI: 10.1021/ja2107965  1
2012 Li Manni G, Walensky JR, Kraft SJ, Forrest WP, Pérez LM, Hall MB, Gagliardi L, Bart SC. Computational insights into uranium complexes supported by redox-active α-diimine ligands. Inorganic Chemistry. 51: 2058-64. PMID 22289187 DOI: 10.1021/ic202522w  1
2012 Dang L, Yang X, Zhou J, Brothers EN, Hall MB. Computational studies on ethylene addition to nickel bis(dithiolene). The Journal of Physical Chemistry. A. 116: 476-82. PMID 22070734 DOI: 10.1021/jp205971b  1
2012 Salembier H, Mauldin J, Hammond T, Wallace R, Alqassab E, Hall MB, Pérez LM, Chen YJA, Turner KE, Bockoven E, Brennessel W, Chin RM. Diruthenium naphthalene and anthracene complexes containing a doubly linked dicyclopentadienyl ligand Organometallics. 31: 4838-4848. DOI: 10.1021/om300384d  1
2012 Adams RD, Kan Y, Zhang Q, Hall MB, Trufan E. Bonding and reactivity in the electronically unsaturated hydrogen-bridged dimer [Ru 3(CO) 8(μ 3-CMe)(μ-H) 2(μ 3-H)] 2 Organometallics. 31: 50-53. DOI: 10.1021/om2012375  1
2012 Adams RD, Fang F, Zhang Q, Hall MB, Trufan E. α-Cleavage of phenyl groups from GePh 3 ligands in iridium carbonyl cluster complexes. A mechanism and its role in the synthesis of bridging germylene ligands Organometallics. 31: 2621-2630. DOI: 10.1021/om2007002  1
2011 Hess JL, Hsieh CH, Brothers SM, Hall MB, Darensbourg MY. Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mössbauer spectroscopy. Journal of the American Chemical Society. 133: 20426-34. PMID 22074010 DOI: 10.1021/ja208384d  1
2011 Travia NE, Xu Z, Keith JM, Ison EA, Fanwick PE, Hall MB, Abu-Omar MM. Observation of inductive effects that cause a change in the rate-determining step for the conversion of rhenium azides to imido complexes. Inorganic Chemistry. 50: 10505-14. PMID 21905647 DOI: 10.1021/ic2017853  1
2011 Brothers SM, Darensbourg MY, Hall MB. Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory. Inorganic Chemistry. 50: 8532-40. PMID 21819054 DOI: 10.1021/ic201137t  1
2011 Keith JM, Abu-Omar MM, Hall MB. Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins. Inorganic Chemistry. 50: 7928-30. PMID 21806042 DOI: 10.1021/ic2009732  1
2011 Adams RD, Pearl WC, Wong YO, Zhang Q, Hall MB, Walensky JR. Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(μ-SbPh2)(μ-H) exhibits an unusual host-guest behavior. Journal of the American Chemical Society. 133: 12994-7. PMID 21786819 DOI: 10.1021/ja205515u  1
2011 Hsieh CH, Chupik RB, Brothers SM, Hall MB, Darensbourg MY. cis-Dithiolatonickel as metalloligand to dinitrosyl iron units: the di-metallic structure of Ni(μ-SR)[Fe(NO)2] and an unexpected, abbreviated metalloadamantyl cluster, Ni2(μ-SR)4[Fe(NO)2]3. Dalton Transactions (Cambridge, England : 2003). 40: 6047-53. PMID 21552576 DOI: 10.1039/c1dt10438a  1
2011 George MW, Hall MB, Portius P, Renz AL, Sun XZ, Towrie M, Yang X. Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = η5-C5H5 or η5-C5Me5). Dalton Transactions (Cambridge, England : 2003). 40: 1751-7. PMID 21203611 DOI: 10.1039/c0dt00661k  1
2011 Huang SH, Wang X, Nesterov V, Hrovat DA, Hall MB, Richmond MG. Allyl ligand reactivity in tantalum(v) compounds: Experimental and computational evidence for allyl transfer to the formamidinate ligand in fac-ta(NMe2)3(η1-allyl)[ iprnc(h)nipr] via a metallo-claisen rearrangement Organometallics. 30: 5832-5843. DOI: 10.1021/om200683q  1
2011 Renz AL, Pérez LM, Hall MB. Carbon-bromine bond formation through a nickel-centered spin-crossing mechanism Organometallics. 30: 6365-6371. DOI: 10.1021/om200418g  1
2011 Keith JM, Meyerstein D, Hall MB. Computational investigations into hydrogen-atom abstraction from rhodium hydride complexes by methyl radicals in aqueous solution European Journal of Inorganic Chemistry. 4901-4905. DOI: 10.1002/ejic.201100825  1
2011 Liu C, Peck JNT, Wright JA, Pickett CJ, Hall MB. Density functional calculations on protonation of the [FeFe]-hydrogenase model complex Fe2(μ-pdt)(CO)4(PMe3) 2 and subsequent isomerization pathways European Journal of Inorganic Chemistry. 1080-1093. DOI: 10.1002/ejic.201001085  1
2010 George MW, Hall MB, Jina OS, Portius P, Sun XZ, Towrie M, Wu H, Yang X, Zaric SD. 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: 20178-83. PMID 21048088 DOI: 10.1073/pnas.1001249107  1
2010 Wang Q, Wei C, Pérez LM, Rogers WJ, Hall MB, Mannan MS. Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps. The Journal of Physical Chemistry. A. 114: 9262-9. PMID 20677777 DOI: 10.1021/jp104144x  1
2010 Kraft SJ, Walensky J, Fanwick PE, Hall MB, Bart SC. Crystallographic evidence of a base-free uranium(IV) terminal oxo species. Inorganic Chemistry. 49: 7620-2. PMID 20672833 DOI: 10.1021/ic101136j  1
2010 Keith JM, Hall MB. Potential hydrogen bottleneck in nickel-iron hydrogenase. Inorganic Chemistry. 49: 6378-80. PMID 20557131 DOI: 10.1021/ic100522f  1
2010 Surawatanawong P, Hall MB. 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: 5737-47. PMID 20481518 DOI: 10.1021/ic100687v  1
2010 Surawatanawong P, Tye JW, Darensbourg MY, Hall MB. 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 (Cambridge, England : 2003). 39: 3093-104. PMID 20221544 DOI: 10.1039/b925262b  1
2010 Wei CS, Jiménez-Hoyos CA, Videa MF, Hartwig JF, Hall MB. 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: 3078-91. PMID 20121104 DOI: 10.1021/ja909453g  1
2010 Liu T, Li B, Popescu CV, Bilko A, Pérez LM, Hall MB, Darensbourg MY. Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 3083-9. PMID 20119989 DOI: 10.1002/chem.200902684  1
2010 Surawatanawong P, Tye JW, Hall MB. 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: 188-98. PMID 19968237 DOI: 10.1021/ic9017272  1
2010 Yang X, Hall MB. Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex. Journal of the American Chemical Society. 132: 120-30. PMID 19957936 DOI: 10.1021/ja9041065  1
2010 Yang X, Hall MB. Unexpected-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes Journal of Coordination Chemistry. 63: 2846-2853. DOI: 10.1080/00958972.2010.506612  1
2010 Huang SH, Keith JM, Hall MB, Richmond MG. Ortho-metalation dynamics and ligand fluxionality in the conversion of Os3(CO)10(dppm) to HOs3(CO)8[μ- PhP(C6H4-μ2,ν1)CH 2PPh2]: Experimental and DFT evidence for the participation of agostic C-H and π-aryl intermediates at an intact triosmium cluster Organometallics. 29: 4041-4057. DOI: 10.1021/om100475v  1
2010 Keith JM, Tomić ZD, Zarić SD, Hall MB. Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems Journal of Molecular Catalysis a: Chemical. 324: 15-23. DOI: 10.1016/j.molcata.2010.02.027  1
2009 Wu H, Hall MB. Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study. The Journal of Physical Chemistry. A. 113: 11706-12. PMID 19795878 DOI: 10.1021/jp902826w  1
2009 Douglas TM, Chaplin AB, Weller AS, Yang X, Hall MB. Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes. Journal of the American Chemical Society. 131: 15440-56. PMID 19785431 DOI: 10.1021/ja906070r  1
2009 Yang X, Hall MB. 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: 10901-8. PMID 19722671 DOI: 10.1021/ja902689n  1
2009 Wu H, Hall MB. Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT. Dalton Transactions (Cambridge, England : 2003). 5933-42. PMID 19623394 DOI: 10.1039/b902176k  1
2009 Liu T, Li B, Singleton ML, Hall MB, Darensbourg MY. 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: 8296-307. PMID 19507910 DOI: 10.1021/ja9016528  1
2009 Yang X, Hall MB. Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes. The Journal of Physical Chemistry. A. 113: 2152-7. PMID 19166281 DOI: 10.1021/jp809272y  1
2009 Adams RD, Hall MB, Pearl WC, Yang X. 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: 652-62. PMID 19072123 DOI: 10.1021/ic801876s  1
2009 Wu H, Hall MB. 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: 1460-1469. DOI: 10.1139/V09-105  1
2009 Yang X, Hall MB. Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia-borane for chemical hydrogen storage Journal of Organometallic Chemistry. 694: 2831-2838. DOI: 10.1016/j.jorganchem.2009.04.018  1
2009 Vastine BA, Hall MB. The molecular and electronic structure of carbon-hydrogen bond activation and transition metal assisted hydrogen transfer Coordination Chemistry Reviews. 253: 1202-1218. DOI: 10.1016/j.ccr.2008.07.015  1
2008 Wu H, Hall MB. A new mechanism for the conversion of transition metal azides to imido complexes. Journal of the American Chemical Society. 130: 16452-3. PMID 19049442 DOI: 10.1021/ja805105q  1
2008 Yang X, Hall MB. Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase. Journal of the American Chemical Society. 130: 14036-7. PMID 18826317 DOI: 10.1021/ja804364p  1
2008 Thomas CM, Liu T, Hall MB, Darensbourg MY. 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: 7009-24. PMID 18597449 DOI: 10.1021/ic800654a  1
2008 Malkov SN, Zivkovi? MV, Beljanski MV, Hall MB, Zari? SD. 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: 769-75. PMID 18504624 DOI: 10.1007/s00894-008-0313-0  1
2008 Thomas CM, Liu T, Hall MB, Darensbourg MY. 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 (Cambridge, England). 1563-5. PMID 18354800 DOI: 10.1039/b719559a  1
2008 Tye JW, Darensbourg MY, Hall MB. Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy. Inorganic Chemistry. 47: 2380-8. PMID 18307282 DOI: 10.1021/ic7013732  1
2008 Yang X, Hall MB. 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: 1798-9. PMID 18211066 DOI: 10.1021/ja0751328  1
2008 Surawatanawong P, Hall MB. Theoretical study of alternative pathways for the heck reaction through dipalladium and "Ligand-Free" Palladium intermediates Organometallics. 27: 6222-6232. DOI: 10.1021/om800787y  1
2008 Adams RD, Boswell EM, Hall MB, Yang X. Activation of hydrogen and related small molecules by the unsaturated cluster complex PtOs3(CO)7(PBut 3)(μ-PBut 2)(μ4-CHCMeCH) Organometallics. 27: 4938-4947. DOI: 10.1021/om800467v  1
2008 Bengali AA, Hall MB, Wu H. Linkage isomerization reactions of M(CO)2L complexes (M = (η5-C5H5)Mn, (η5C 5H5)Re, or (η6-C6H 6)Cr; L = 2,3-dihydrofuran): A step-scan FTIR and DFT study Organometallics. 27: 5826-5829. DOI: 10.1021/om800457d  1
2008 Vastine BA, Hall MB. Density functional theory investigation into the mechanism for η2- Alkyne to vinylidene isomerization by the addition of phenylacetylene to [(η3-C3H5)Rh(PiPr 3)2] Organometallics. 27: 4325-4333. DOI: 10.1021/om8001137  1
2008 Blake AJ, George MW, Hall MB, McMaster J, Portius P, Sun XZ, Towrie M, Webster CE, Wilson C, Zarić SD. Probing the mechanism of carbon-hydrogen bond activation by photochemically generated hydridotris(pyrazolyl)borato carbonyl rhodium complexes: New experimental and theoretical investigations Organometallics. 27: 189-201. DOI: 10.1021/om7008217  1
2008 Adams RD, Boswell EM, Captain B, Miao S, Beddie C, Webster CE, Hall MB, Dalal NS, Kaur N, Zipse D. Disulfido iron-manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(μ3-S2)2 Journal of Organometallic Chemistry. 693: 2732-2738. DOI: 10.1016/j.jorganchem.2008.05.029  1
2008 Surawatanawong P, Fan Y, Hall MB. Density functional study of the complete pathway for the Heck reaction with palladium diphosphines Journal of Organometallic Chemistry. 693: 1552-1563. DOI: 10.1016/j.jorganchem.2008.01.034  1
2008 Wu H, Hall MB. Density functional theory on the larger active site models for [NiFe] hydrogenases: Two-state reactivity? Comptes Rendus Chimie. 11: 790-804. DOI: 10.1016/j.crci.2008.04.005  1
2008 Pérez LM, Webster CE, Low AA, Hall MB. Theoretical study of the biologically important dioxo diiron diamond core structures Theoretical Chemistry Accounts. 120: 467-478. DOI: 10.1007/s00214-008-0438-3  1
2007 Vastine BA, Webster CE, Hall MB. 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: 2268-81. PMID 26636218 DOI: 10.1021/ct700120d  1
2007 Siegbahn PE, Tye JW, Hall MB. Computational studies of [NiFe] and [FeFe] hydrogenases. Chemical Reviews. 107: 4414-35. PMID 17927160 DOI: 10.1021/cr050185y  1
2007 Adams RD, Captain B, Hall MB, Trufan E, Yang X. 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: 12328-40. PMID 17880082 DOI: 10.1021/ja074527o  1
2007 Vastine BA, Hall MB. Carbon-hydrogen bond activation: two, three, or more mechanisms? Journal of the American Chemical Society. 129: 12068-9. PMID 17854189 DOI: 10.1021/ja074518f  1
2007 Thomas CM, Darensbourg MY, Hall MB. Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state. Journal of Inorganic Biochemistry. 101: 1752-7. PMID 17698202 DOI: 10.1016/j.jinorgbio.2007.06.037  1
2007 Pardo A, De Lacey AL, Fernández VM, Fan Y, Hall MB. Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 12: 751-60. PMID 17440755 DOI: 10.1007/s00775-007-0227-9  1
2007 Adams RD, Captain B, Smith MD, Beddie C, Hall MB. Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity. Journal of the American Chemical Society. 129: 5981-91. PMID 17439219 DOI: 10.1021/ja070773o  1
2007 Borg SJ, Tye JW, Hall MB, Best SP. 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: 384-94. PMID 17279816 DOI: 10.1021/ic061211t  1
2007 Yang X, Hall MB. An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. Journal of the American Chemical Society. 129: 1560-7. PMID 17249665 DOI: 10.1021/ja065428y  1
2007 Adams RD, Captain B, Beddie C, Hall MB. Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex. Journal of the American Chemical Society. 129: 986-1000. PMID 17243836 DOI: 10.1021/ja067028g  1
2007 Thomas CM, Rüdiger O, Liu T, Carson CE, Hall MB, Darensbourg MY. Synthesis of carboxylic acid-modified [FeFe]-hydrogenase model complexes amenable to surface immobilization Organometallics. 26: 3976-3984. DOI: 10.1021/om7003354  1
2007 Niu S, Derecskei-Kovacs A, Hall MB. A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study Journal of Organometallic Chemistry. 692: 4760-4767. DOI: 10.1016/j.jorganchem.2007.07.019  1
2006 Spencer LP, Beddie C, Hall MB, Fryzuk MD. 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: 12531-43. PMID 16984204 DOI: 10.1021/ja063282x  1
2006 Kail BW, Pérez LM, Zari? SD, Millar AJ, Young CG, Hall MB, Basu P. Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7501-9. PMID 16865754 DOI: 10.1002/chem.200600269  1
2006 Tye JW, Darensbourg MY, Hall MB. 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: 1454-62. PMID 16807976 DOI: 10.1002/jcc.20456  1
2006 Pardo A, De Lacey AL, Fernández VM, Fan HJ, Fan Y, Hall MB. 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 : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 11: 286-306. PMID 16511689 DOI: 10.1007/s00775-005-0076-3  0.68
2006 Tye JW, Darensbourg MY, Hall MB. De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase. Inorganic Chemistry. 45: 1552-9. PMID 16471966 DOI: 10.1021/ic051231f  1
2006 Beddie C, Hall MB. Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation. The Journal of Physical Chemistry. A. 110: 1416-25. PMID 16435802 DOI: 10.1021/jp054622o  0.44
2006 Hayes PG, Beddie C, Hall MB, Waterman R, Tilley TD. Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation. Journal of the American Chemical Society. 128: 428-9. PMID 16402827 DOI: 10.1021/ja057494q  1
2006 Tye JW, Darensbourg MY, Hall MB. The reaction of electrophiles with models of iron-iron hydrogenase: A switch in regioselectivity Journal of Molecular Structure: Theochem. 771: 123-128. DOI: 10.1016/j.theochem.2006.03.022  1
2006 Tye JW, Darensbourg MY, Hall MB. The Activation of Dihydrogen Activation of Small Molecules: Organometallic and Bioinorganic Perspectives. 121-158. DOI: 10.1002/9783527609352.ch4  1
2005 Tye JW, Hall MB, Darensbourg MY. Better than platinum? Fuel cells energized by enzymes. Proceedings of the National Academy of Sciences of the United States of America. 102: 16911-2. PMID 16286638 DOI: 10.1073/pnas.0508740102  1
2005 Webster CE, Gross CL, Young DM, Girolami GS, Schultz AJ, Hall MB, Eckert J. Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3). Journal of the American Chemical Society. 127: 15091-101. PMID 16248648 DOI: 10.1021/ja052336k  1
2005 Beddie C, Webster CE, Hall MB. Urea decomposition facilitated by a urease model complex: a theoretical investigation. Dalton Transactions (Cambridge, England : 2003). 3542-51. PMID 16234936 DOI: 10.1039/b505210f  0.92
2005 Cui X, Fan Y, Hall MB, Burgess K. Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6859-68. PMID 16163756 DOI: 10.1002/chem.200500762  0.68
2005 Tye JW, Lee J, Wang HW, Mejia-Rodriguez R, Reibenspies JH, Hall MB, Darensbourg MY. Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound. Inorganic Chemistry. 44: 5550-2. PMID 16060601 DOI: 10.1021/ic050402d  1
2005 Hartwig JF, Cook KS, Hapke M, Incarvito CD, Fan Y, Webster CE, Hall MB. Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes. Journal of the American Chemical Society. 127: 2538-52. PMID 15725009 DOI: 10.1021/ja045090c  1
2005 Adams RD, Captain B, Hall MB, Smith JL, Webster CE. High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity. Journal of the American Chemical Society. 127: 1007-14. PMID 15656639 DOI: 10.1021/ja0443777  0.92
2004 Fan Y, Cui X, Burgess K, Hall MB. Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes. Journal of the American Chemical Society. 126: 16688-9. PMID 15612683 DOI: 10.1021/ja044240g  0.68
2004 Adams RD, Captain B, Smith JL, Hall MB, Beddie CL, Webster CE. Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes. Inorganic Chemistry. 43: 7576-8. PMID 15554617 DOI: 10.1021/ic0489589  0.92
2004 Cotton FA, Donahue JP, Hall MB, Murillo CA, Villagrán D. Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls. Inorganic Chemistry. 43: 6954-64. PMID 15500333 DOI: 10.1021/ic049116c  1
2004 Beddie C, Hall MB. A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal. Journal of the American Chemical Society. 126: 13564-5. PMID 15493883 DOI: 10.1021/ja046525z  0.44
2004 Cook KS, Incarvito CD, Webster CE, Fan Y, Hall MB, Hartwig JF. Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen. Angewandte Chemie (International Ed. in English). 43: 5474-7. PMID 15484256 DOI: 10.1002/anie.200460430  1
2004 Zampella G, Kravitz JY, Webster CE, Fantucci P, Hall MB, Carlson HA, Pecoraro VL, De Luca L. Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase. Inorganic Chemistry. 43: 4127-36. PMID 15236524 DOI: 10.1021/ic0353256  1
2004 Wang H, Webster CE, Pérez LM, Hall MB, Gabbaï FP. 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: 8189-96. PMID 15225060 DOI: 10.1021/ja048501y  1
2004 Adams RD, Captain B, Fu W, Hall MB, Smith MD, Webster CE. Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding. Inorganic Chemistry. 43: 3921-9. PMID 15206873 DOI: 10.1021/ic049675j  0.92
2004 Adams RD, Captain B, Fu W, Hall MB, Manson J, Smith MD, Webster CE. 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: 5253-67. PMID 15099110 DOI: 10.1021/ja039541p  0.92
2004 Adams RD, Miao S, Smith MD, Farach H, Webster CE, Manson J, Hall MB. 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: 2515-25. PMID 15074969 DOI: 10.1021/ic0354419  0.92
2004 Fan Y, Hall MB. Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 1805-14. PMID 15054768 DOI: 10.1002/chem.200304840  0.68
2004 Webster CE, Darensbourg MY, Lindahl PA, Hall MB. 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: 3410-3411. PMID 15025453 DOI: 10.1021/ja038083h  1
2003 Webster CE, Fan Y, Hall MB, Kunz D, Hartwig JF. Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation. Journal of the American Chemical Society. 125: 858-9. PMID 12537470 DOI: 10.1021/ja028394c  0.92
2002 Fan Y, Hall MB. 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: 12076-7. PMID 12371830  0.68
2001 Haenel MW, Oevers S, Angermund K, Kaska WC, Fan HJ, Hall MB. 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 für Kohlenforschung, for NMR spectroscopic investigations. Angewandte Chemie (International Ed. in English). 40: 3596-3600. PMID 11592192 DOI: 10.1002/1521-3773(20011001)40:19<3596::AID-ANIE3596>3.0.CO;2-C  1
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