Michael B. Hall
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American chemist
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Michael B. Hallchemistry Degrees
Chemistry
#1648
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#2417
Historical Rank
#588
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Organic Chemistry
#377
World Rank
#446
Historical Rank
#96
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Chemistry
Michael B. Hall's Degrees
- PhD Chemistry Stanford University
- Masters Chemistry Stanford University
- Bachelors Chemistry University of California, Berkeley
Why Is Michael B. Hall Influential?
(Suggest an Edit or Addition)According to Wikipedia, Michael B. Hall is an American inorganic and theoretical chemist. He obtained his B.S. degree in chemistry from Juniata College in 1966, and his Ph.D. with Richard F. Fenske at the University of Wisconsin–Madison in 1971. Hall is currently a professor at Texas A&M University.
Michael B. Hall's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Dendritic macromolecules: synthesis of starburst dendrimers (1986) (676)
- Theoretical studies on reactions of transition-metal complexes. (2000) (559)
- Electronic structure and bonding in methyl- and perfluoromethyl(pentacarbonyl)manganese (1972) (421)
- Computational studies of [NiFe] and [FeFe] hydrogenases. (2007) (349)
- A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen. (2001) (275)
- Basis sets for transition metals: Optimized outer p functions (1996) (241)
- Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes. (2005) (236)
- Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes. (2009) (162)
- Starburst dendrimers. 4. Covalently fixed unimolecular assemblages reiminiscent of spheroidal micelles (1987) (162)
- Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site (2003) (155)
- Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts. (2016) (151)
- Tetrarhena-heterocycle from the palladium-catalyzed dimerization of Re2(CO)8(μ-SbPh2)(μ-H) exhibits an unusual host-guest behavior. (2011) (135)
- Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer. (2009) (133)
- Theoretical Characterization of the Reaction Intermediates in a Model of the Nickel−Iron Hydrogenase of Desulfovibrio gigas (1999) (133)
- Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation. (2003) (123)
- Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex. (2010) (123)
- De novo design of synthetic di-iron(I) complexes as structural models of the reduced form of iron-iron hydrogenase. (2006) (122)
- 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. (2001) (121)
- Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes. (2004) (118)
- The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation. (2008) (111)
- Starburst dendrimers. III. The importance of branch junction symmetry in the development of topological shell molecules (1987) (109)
- Dual electron uptake by simultaneous iron and ligand reduction in an N-heterocyclic carbene substituted [FeFe] hydrogenase model compound. (2005) (108)
- Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation. (2006) (95)
- 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. (2008) (93)
- Nonparameterized molecular orbital calculations of ligand-bridge Fe2(CO)6X2-type dimers containing metal-metal interactions (1975) (92)
- Origins of the selectivity for borylation of primary over secondary C-H bonds catalyzed by Cp*-rhodium complexes. (2010) (91)
- Carbon-hydrogen bond activation: two, three, or more mechanisms? (2007) (81)
- Theoretical Calculations of Metal-Dioxygen Complexes (1994) (79)
- Mechanism of the formation of carboxylate from alcohols and water catalyzed by a bipyridine-based ruthenium complex: a computational study. (2014) (78)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 2. The trans effect in square-planar platinum(II) and rhodium(I) substitution reactions (1991) (77)
- INTEGRATED NMR AND AB INITIO STUDY OF ACETONITRILE IN ZEOLITES : A REACTIVE COMPLEX MODEL OF ZEOLITE ACIDITY (1994) (76)
- Structural and spectroscopic features of mixed valent Fe(II)Fe(I) complexes and factors related to the rotated configuration of diiron hydrogenase. (2012) (74)
- Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes (2017) (72)
- Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes. (2005) (71)
- Density functional study of the catalytic cycle of nickel–iron [NiFe] hydrogenases and the involvement of high-spin nickel(II) (2006) (71)
- The molecular and electronic structure of carbon–hydrogen bond activation and transition metal assisted hydrogen transfer (2009) (71)
- A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure (2008) (70)
- Theoretical comparison between nucleophilic and electrophilic transition metal carbenes using generalized molecular orbital and configuration interaction methods (1984) (69)
- Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H2 Production Electrocatalysts. (2016) (68)
- Computational Mechanistic Studies on Reactions of Transition Metal Complexes with Noninnocent Pincer Ligands: Aromatization–Dearomatization or Not (2015) (67)
- Theoretical Studies on Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes. (1996) (65)
- Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation. (2006) (65)
- 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. (2010) (65)
- IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibriofructosovorans Ni-Fe hydrogenase (2002) (63)
- Crystallographic evidence of a base-free uranium(IV) terminal oxo species. (2010) (63)
- Sulfur oxygenates of biomimetics of the diiron subsite of the [FeFe]-hydrogenase active site: properties and oxygen damage repair possibilities. (2009) (62)
- Unusual attractive interactions between selenium and oxygen in selenoiminoquinones (1993) (62)
- Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site. (2010) (60)
- Methane Metathesis at a Cationic Iridium Center (1996) (59)
- The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase. (2001) (59)
- A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal. (2004) (58)
- Synthesis and crystal structure of bis(triphenylantimony catecholate) hydrate. A new square-pyramidal antimony(V) compound (1980) (58)
- Better than platinum? Fuel cells energized by enzymes. (2005) (55)
- Force constants and the electronic structure of carbonyl groups. d6 Carbonyl halides and dihalides (1972) (55)
- 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. (2001) (55)
- 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. (2007) (55)
- 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. (2015) (54)
- Theoretical Study of Alternative Pathways for the Heck Reaction through Dipalladium and “Ligand-Free” Palladium Intermediates (2008) (53)
- High energy photoelectron spectroscopy of transition metal complexes. Part 1.—Bonding in substituted and unsubstituted first row carbonyls (1972) (53)
- Inter- and Intramolecular C−H Activation by a Cationic Iridium(III) Center via Oxidative-Addition Reductive-Elimination and σ-Bond Metathesis Pathways (1998) (53)
- Nonparameterized MO calculations of ligand-bridged M2(CO)8-(U2-X)2-type dimers containing metalmetal interactions: Evidence for dictation of stereochemistry by one-electron and two-electron metalmetal σ-type bonds (1974) (52)
- Preparation and Thermal Decomposition of N,N'-Diacyl-N,N'-Dialkoxyhydrazines: Synthetic Applications and Mechanistic Insights (1995) (51)
- Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis? (2017) (51)
- Density functional study of the complete pathway for the Heck reaction with palladium diphosphines (2008) (50)
- Prediction of the Geometries of Simple Transition Metal Polyhydride Complexes by Symmetry Analysis (1999) (49)
- Transition metal polyhydride complexes: a theoretical view (1994) (48)
- Redox active iron nitrosyl units in proton reduction electrocatalysis (2014) (48)
- The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex. (2013) (48)
- The electronic structure of transition metal complexes containing organic ligands: IV. Low and high energy photoelectron spectra andab initioSCF MO calculations of iron tricarbonyl trimethylenemethane (1974) (48)
- Nature of metal-metal interactions in systems with bridging ligands. 1. Electronic structure and bonding in octacarbonyldicobalt (1991) (47)
- Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase. (2008) (47)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 6. Methane activation on transient cyclopentadienylcarbonylrhodium (1993) (46)
- Electrochemical oxidation of organometallic complexes. Carbene and Lewis base complexes of chromium, molybdenum, and tungsten carbonyls (1973) (46)
- Generalized molecular orbital calculations on transition-metal dioxygen complexes. Models for iron and cobalt porphyrins (1984) (46)
- A group theoretical analysis on transition-metal complexes with metal-ligand multiple bonds (1993) (45)
- Use of spin-orbit coupling in the interpretation of photoelectron spectra. I. Application to substituted rhenium pentacarbonyls (1975) (45)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 15. Catalytic Alkane Dehydrogenation by Iridium(III) Complexes (1999) (45)
- A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: a molybdenum oxotransferase analogue. (2001) (45)
- Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory. (2001) (44)
- Physical and chemical characterization of Cr-Y and Cr-X zeolites (1980) (44)
- 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. (2004) (43)
- Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps. (2010) (43)
- Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes. (2006) (43)
- Dimolybdenum: nature of the sextuple bond (1980) (42)
- Photoelectron spectra of substituted chromium, molybdenum, and tungsten pentacarbonyls. Relative .pi.-acceptor and .sigma.-donor properties of various phosphorus ligands (1978) (42)
- Interruption of conjugation in polyenes bound to transition-metal fragments (1983) (42)
- Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes. (2004) (42)
- How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: predictions by density functional theory. (2002) (41)
- Nonahalogenodiantimon(III)ates; their preparation and the crystal structures of [Hpy]3[Sb2Cl9], [NMe4]3[Sb2Br9], and [NMe4]3[Sb2Br3Cl6] (1986) (41)
- Binding of Nitric Oxide to First-Transition-Row Metal Cations: An ab initio Study (1997) (40)
- Structures and energetics of models for the active site of acetyl-coenzyme a synthase: role of distal and proximal metals in catalysis. (2004) (40)
- The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex. (2012) (40)
- Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state. (2007) (39)
- Thermally Stable Homogeneous Catalysts for Alkane Dehydrogenation (2001) (39)
- Ab initio molecular orbital calculations of transition metal complexes (1973) (39)
- 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 (1991) (38)
- Quantum mechanical models of the resting state of the vanadium-dependent haloperoxidase. (2004) (38)
- Problems in the theoretical description of metal-metal multiple bonds or how I learned to hate the electron correlation problem (1987) (37)
- Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory. (2011) (37)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 4. The oxidative Addition of Dihydrogen to d8 Square-Planar Iridium Complexes with Trans Phosphines (1991) (37)
- Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mössbauer spectroscopy. (2011) (36)
- Theoretical Studies on the Stability of M8C12 Clusters (1993) (36)
- Density functional theory on the larger active site models for [NiFe] hydrogenases : Two-state reactivity? (2008) (36)
- Tuning Reactivity of Bioinspired [NiFe]-Hydrogenase Models by Ligand Design and Modeling the CO Inhibition Process (2018) (36)
- Computational studies on ethylene addition to nickel bis(dithiolene). (2012) (36)
- Ab Initio Calculations of the Geometries and Bonding Energies of Alkane and Fluoroalkane Complexes with Tungsten Pentacarbonyl (1997) (35)
- Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex. (2007) (35)
- Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(μ-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways (2011) (34)
- Interplay of hemilability and redox activity in models of hydrogenase active sites (2017) (34)
- Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes. (2013) (34)
- Phenylchloroantimon(III)ates; their preparations, and the crystal structures of Me4N[PhSbCl3], [Hpy]2[PhSbCl4], and Me4N[Ph2SbCl2] (1988) (34)
- Understanding the factors affecting the activation of alkane by Cp′Rh(CO)2 (Cp′ = Cp or Cp*) (2010) (34)
- Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy. (2008) (33)
- Survey of the bonding in several structural types of trinuclear molybdenum and tungsten cluster compounds (1982) (33)
- Why the accumulation of electron density appears weak or absent in certain covalent bonds (1986) (33)
- Intramolecular iron-mediated C-H bond heterolysis with an assist of pendant base in a [FeFe]-hydrogenase model. (2014) (32)
- High energy photoelectron spectroscopy of transition metal complexes. Part 2.—Metallocenes (1973) (32)
- Density Functional Theory Investigation into the Mechanism for η2-Alkyne to Vinylidene Isomerization by the Addition of Phenylacetylene to [(η3-C3H5)Rh(PiPr3)2] (2008) (32)
- Toward the Generation of NO in Biological Systems Theoretical Studies of the N2O2 Grouping (1995) (32)
- Electronic structure of metal clusters. 1. Photoelectron spectra and molecular orbital calculations on alkylidynetricobalt nonacarbonyl clusters (1981) (31)
- High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase. (2002) (30)
- Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen. (2004) (30)
- Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. (2016) (30)
- Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia–borane for chemical hydrogen storage (2009) (29)
- Carbon-hydrogen activation of cycloalkanes by cyclopentadienylcarbonylrhodium--a lifetime enigma. (2014) (29)
- 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. (2007) (29)
- Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study (2001) (29)
- Problems in the theoretical structure of organometallic molecules: generalized molecular orbital, configuration interaction calculations on ferrocene (1985) (29)
- Potential hydrogen bottleneck in nickel-iron hydrogenase. (2010) (28)
- Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method (1997) (28)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 18. Catalytic Transfer Dehydrogenation of Alkanes by an Iridium(III) Pincer Complex (2001) (28)
- Cobalt Pincer Complexes in Catalytic C-H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes. (2018) (28)
- 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. (2004) (28)
- Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates. (2013) (28)
- Photocrystallographic Observation of Halide-Bridged Intermediates in Halogen Photoeliminations (2014) (28)
- Correlation between computed gas‐phase and experimentally determined solution‐phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site (2006) (28)
- What Is Special about Aromatic–Aromatic Interactions? Significant Attraction at Large Horizontal Displacement (2020) (28)
- Unsaturated platinum-rhenium cluster complexes. Synthesis, structures and reactivity. (2007) (27)
- Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: formation of a cation containing a C-F-->C bridge. (2004) (27)
- Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond (1997) (27)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 9. Intermolecular versus Intramolecular Carbon−Hydrogen Bond Activation in Zirconium, Rhodium, and Iridium Complexes (1996) (27)
- On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction. (2000) (26)
- Photoelectron spectra and molecular orbital calculations on bis(cyclopentadienyldicarbonylchromium, -molybdenum, and -tungsten): nature of the bonding of linear semibridging carbonyls (1984) (26)
- Cluster synthesis—XXIII. The synthesis, structure and bonding of Fe4(CO)10(μ-CO)(μ4-S)2 (1989) (26)
- Benzene chromium tricarbonyl revisited: Theoretical study of the structure and dynamics of (η6-C6H6)Cr(CO)3 (2000) (26)
- Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes. (2018) (26)
- Ortho-Metalation Dynamics and Ligand Fluxionality in the Conversion of Os3(CO)10(dppm) to HOs3(CO)8[μ-PhP(C6H4-μ2,η1)CH2PPh2]: Experimental and DFT Evidence for the Participation of Agostic C−H and π-Aryl Intermediates at an Intact Triosmium Cluster (2010) (26)
- Role of aromatic amino acids in amyloid self-assembly. (2020) (26)
- Structure and bonding in M8C12 clusters (1992) (26)
- Comparison of isolobal fragments: photoelectron spectra and molecular orbital calculations of (arene)tricarbonylchromium, -molybdenum, and-tungsten complexes (1987) (25)
- Valence shell electron pair repulsions and the Pauli exclusion principle (1978) (25)
- Theoretical studies of bridging-ligand effects in quadruply bonded dichromium(II) compounds (1983) (25)
- Extending the VSEPR model through the properties of the Laplacian of the charge density (1989) (25)
- Small Yttrium−Carbon and Lanthanum−Carbon Clusters: Rings Are Most Stable (1996) (25)
- Computational insights into uranium complexes supported by redox-active α-diimine ligands. (2012) (25)
- Stabilities of metallacyclobutadiene and metallatetrahedrane complexes (1994) (24)
- Linear semibridging carbonyls. 2. Heterobimetallic complexes containing a coordinatively unsaturated late transition metal center (1989) (24)
- Prediction of the Reactive Intermediates in Alkane Activation by Tris(pyrazolyl borate)rhodium Carbonyl (1998) (24)
- Transition Metal Polyhydride Complexes. 10. Intramolecular Hydrogen Exchange in the Octahedral Iridium(III) Dihydrogen Dihydride Complexes IrXH2(η2-H2)(PR3)2 (X = Cl, Br, I) (2000) (24)
- Probing the Mechanism of Carbon−Hydrogen Bond Activation by Photochemically Generated Hydridotris(pyrazolyl)borato Carbonyl Rhodium Complexes: New Experimental and Theoretical Investigations (2008) (24)
- Carbon monoxide induced reductive elimination of disulfide in an N-heterocyclic carbene (NHC)/thiolate dinitrosyl iron complex (DNIC). (2013) (23)
- [4 + 2] Dimerization and Cycloaddition Reactions of α,β-Unsaturated Selenoaldehydes and Selenoketones (1999) (23)
- GENERALIZED MOLECULAR ORBITAL THEORY II (1997) (23)
- 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 (1984) (23)
- High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity. (2005) (22)
- Electronic structure and dissociation energy of the molybdenum-to-molybdenum triple bond (1983) (22)
- Regioselective (12)CO/(13)CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the H(ox) state of [FeFe]-hydrogenase. (2008) (22)
- Ternary complexes of copper(II) with mixed acetylacetonate and nitrogen-containing ligands (1980) (21)
- Perspective on “The spectra and electronic structure of the tetrahedral ions MnO−4, CrO−4, and ClO−4” (2000) (21)
- Theoretical Thermochemistry: Ab Initio Heat of Formation for Hydroxylamine (2003) (21)
- De Novo design in organometallic chemistry: stabilizing iridium(V) (2003) (21)
- X-ray photoelectron spectra of methyllithium and dilithiomethane (1985) (21)
- Geometry optimization of organometallic complexes: A study of basis sets (1987) (20)
- Dose-rate effects on the radiation-induced oxidation of electric cable used in nuclear power plants (1995) (20)
- Theoretical study of the geometry of PH3, PF3 and their ground ionic states (1973) (20)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 1. Cis labilization in carbonyl substitution reactions of hexacoordinate chromium(0) and manganese(I) pentacarbonyl complexes (1989) (20)
- Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model. (2010) (20)
- Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory (2007) (19)
- Stereochemical activity of s orbitals (1978) (19)
- STRUCTURE AND STABILITY OF LANTHANUM-CARBON CATIONS (1998) (19)
- High energy photoelectron spectroscopy of transition metal complexes. Part 3.—Direct measurement and interpretation of the core level shifts between free and complexed CO, and the bonding in some substituted manganese pentacarbonyls (1973) (19)
- A new mechanism for the conversion of transition metal azides to imido complexes. (2008) (19)
- Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding. (2004) (19)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 5. Substitution reactions of 17- and 18-electron transition-metal hexacarbonyl complexes (1992) (19)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 11. Migratory Insertion of Coordinated Nitric Oxide into Cobalt−Carbon Bonds (1997) (19)
- Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. (2017) (19)
- A theoretical investigation of the bond length of dichromium (1983) (19)
- Ab initio calculation of the electron density of tetraazatetraoxatricyclotetradecane: an explanation for the deficiency of charge density in certain covalent bonds (1987) (19)
- Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = η5-C5H5 or η5-C5Me5). (2011) (18)
- Bond-stretch isomers of transition-metal complexes. Do they exist ? (1991) (18)
- Carbon–Bromine Bond Formation through a Nickel-Centered Spin-Crossing Mechanism (2011) (18)
- The competition between allene and butadiene in the carbon-hydrogen bond activation initiated by a tungsten allyl complex : A DFT study (2005) (18)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 10. Reversal in Stability of Rhodium and Iridium η2-Ethene and Hydridovinyl Complexes (1997) (18)
- Computational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysis. (2014) (18)
- Interruption of conjugation in transition metal bound polyenes: a reinvestigation of the x-ray crystal structure of (hexamethylbenzene)tricarbonylchromium (1987) (18)
- Experimental and theoretical studies of nonclassical d{sup 0} cyclopentadienyl polyhydride complexes of molybdenum and tungsten (1998) (17)
- Transition-metal polyhydride complexes. 3. Relative stabilities of classical and nonclassical isomers (1992) (17)
- Calculations of the geometric and electronic structure of trichloromethyltitanium: is there an agostic hydrogen interaction? (1988) (17)
- Explanation of the unexpected differences in the ground states of dimethyl- and dichlorobis(1,2-bis(dimethylphosphino)ethane)titanium (1991) (17)
- On the assignment of the He I photoelectron spectrum of silicon tetrafluoride (1972) (17)
- Geometric distortions in four-legged piano-stool cyclopentadienyl transition-metal complexes (1993) (17)
- Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins. (2011) (17)
- Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation. (2006) (17)
- Theoretical study of vibrational interaction coordinates and .pi. bonding in chromium hexacarbonyl. Comparison with cobalt hexacyanide and nickel tetracarbonyl (1980) (17)
- 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 (2001) (17)
- Electrocatalytic Hydrogen Evolution and Oxidation with Rhenium Tris(thiolate) Complexes: A Competition between Rhenium and Sulfur for Electrons and Protons (2020) (17)
- Transition metal polyhydride complexes. 2. Theoretical methods for the determination of stabilities of classical and nonclassical isomers (1992) (17)
- Theoretical Studies on Reactions of Transition-Metal Complexes (2010) (17)
- Electronic structure of metal clusters. 3. Photoelectron spectra and molecular orbital calculations on nonacarbonyltris(.mu.-hydrido)(.mu.3-alkylidyne)triruthenium (1982) (16)
- Observation of inductive effects that cause a change in the rate-determining step for the conversion of rhenium azides to imido complexes. (2011) (16)
- 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) (1999) (16)
- Linear semibridging carbonyls. 4. A consequence of steric crowding and strong metal-to-metal bonding (1992) (16)
- Phenylantimony bis(monothioacetate); its preparation, structure and stability (1986) (16)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 14. β-Hydrogen Transfer and Alkene/Alkyne Insertion at a Cationic Iridium Center (1998) (16)
- Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT. (2009) (16)
- Use of Koopmans' theorem to interpret core electron ionization potentials (1973) (16)
- Theoretical study of the dissociation of a single carbonyl from chromium hexacarbonyl (1983) (16)
- Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical study. (2014) (16)
- Bond energy and conformation of the molybdenum-to-molybdenum triple bond (1980) (16)
- 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. (2011) (16)
- Molecular structure of the lithium enolate of acetaldehyde (1980) (16)
- The Structure of Neoprene. IV. Infrared Spectra and Spectral Changes with Crystallization (1949) (16)
- ab initio molecular orbital study of the geometry of the interhalogens (1973) (15)
- Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions. (2013) (15)
- Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3). (2005) (15)
- Theoretical Study of the Thermal Decomposition of N,N'-Diacyl-N,N'-Dialkoxyhydrazines: A Comparison of HF, MP2, and DFT (2000) (15)
- Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes. (2019) (15)
- Electronic structure of metal clusters. 2. Photoelectron spectra and molecular orbital calculations on decacarbonyldihydridotriosmium (1982) (15)
- Structure and bonding in chain-like polyhalonium cations and polyhalide anions (1993) (15)
- Electron Distributions and the Chemical Bond (2011) (15)
- Comparison of isolobal fragments: bonding of tricarbonyliron and cyclopentadienylcobalt to cyclobutadiene and cyclopentadienone (1984) (15)
- Characterization of a Fischer-Tropsch catalyst prepared by decarbonylation of dodecacarbonyltetracobalt on alumina (1984) (15)
- Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex. (2018) (15)
- Computational Investigations of Enantioselection in Carbon–Carbon Bond Forming Reactions of Ruthenium Guanidinobenzimidazole Second Coordination Sphere Hydrogen Bond Donor Catalysts (2020) (14)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 19. Substitution Reaction in Cyclopentadienyl Metal Dicarbonyls (2001) (14)
- Nature of metal-metal interactions in systems with bridging ligands. 2. Electronic and molecular structure of the cyclopentadienylnitrosylcobalt dimer and related molecules (1993) (14)
- Generalized molecular orbital calculations on the ground and ionic states of (.eta.4-cyclobutadiene)tricarbonyliron(0) (1983) (14)
- Nickel Fluorocarbene Metathesis with Fluoroalkenes. (2018) (14)
- Hydride locations and bonding studies in some silyl polyhydride rhenium complexes (1991) (14)
- Localized ion states in the valence photoelectron spectra of mixed-metal carbonyl sulfide clusters (1983) (14)
- 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)] (1984) (14)
- 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. (2010) (14)
- Minimum energy structure of hydridotris(pyrazolyl)borato iridium(V) tetrahydride is not a C(3upsilon) capped octahedron. (2001) (14)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 17. Unprecedented C-C bond activation at rhodium(I) and iridium(I) (2000) (13)
- Transition Metal Polyhydride Complexes. 8. Pentahydrido(cyclopentadienyl)osmium(VI) (1996) (13)
- Erratum to “Fundamental properties of small molecule models of Fe-only hydrogenase: computations relative to the definition of an entatic state in the active site” [Coord. Chem. Rev. 238/239 (2003) 255-266] (2005) (13)
- 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. (2015) (13)
- Measurement of Molecular Weight in Organic Solvents (1951) (13)
- Activation of Hydrogen and Related Small Molecules by the Unsaturated Cluster Complex PtOs3(CO)7(PBut3)(μ-PBut2)(μ4-CHCMeCH) (2008) (13)
- Urea decomposition facilitated by a urease model complex: a theoretical investigation. (2005) (13)
- Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand (2012) (13)
- Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase† †Electronic supplementary information (ESI) available: Experimental details, additional spectroscopic, electrochemical and computational details, and X-ray crystallographi (2016) (13)
- Oxygen uptake in complexes related to [NiFeS]- and [NiFeSe]-hydrogenase active sites† †Electronic supplementary information (ESI) available. CCDC 1861574, 1861577–1861580 and 1861890. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8sc04436h (2018) (12)
- α-Cleavage of Phenyl Groups from GePh3 Ligands in Iridium Carbonyl Cluster Complexes. A Mechanism and Its Role in the Synthesis of Bridging Germylene Ligands (2012) (12)
- Oxygen atom transfer catalysis: Ligand effects on the key reaction barrier in molybdenum (VI) dioxo systems (2010) (12)
- Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies. (2013) (12)
- Understanding the Radical Nature of an Oxidized Ruthenium Tris(thiolate) Complex and Its Role in the Chemistry. (2015) (12)
- Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study. (2009) (12)
- Electronic structure of metal clusters. 4. Photoelectron spectra and molecular orbital calculations on cobalt, iron, ruthenium, and osmium sulfide nonacarbonyl clusters (1983) (12)
- Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls. (2004) (12)
- Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers. (2013) (12)
- Donor properties of triphenylantimony dihalides : preparation and crystal structures of Ph3SbCl2·SbCl3 and [Ph3SbCl][SbCl6] (1983) (12)
- Controversial Exothermicity of the Oxidative Addition of Methane to (Cyclopentadienyl)rhodium Carbonyl (1996) (12)
- A mechanism for the addition of ethylene to nickel bis‐dithiolene (2013) (12)
- SYNTHESIS, STRUCTURE, AND HYDRIDE-DEUTERIDE EXCHANGE STUDIES OF CPMOH3(PME2PH)2 AND THEORETICAL STUDIES OF THE CPMOH3(PME3)2 MODEL SYSTEM (1997) (12)
- Controlling O2 Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites. (2019) (12)
- STRUCTURAL AND BONDING TRENDS IN PLATINUM-CARBON CLUSTERS (1999) (12)
- Structure and Stability of Palladium−Carbon Cations (1998) (12)
- Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. (2018) (11)
- LINEAR SEMIBRIDGING CARBONYLS. 6. STRUCTURE AND BONDING IN THE DIMERS OF 17-ELECTRON TANTALUM HEXACARBONYL AND TETRACARBONYL DIPHOSPHINE (1998) (11)
- An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes. (2007) (11)
- Generalized molecular orbital calculations on transition-metal dioxygen complexes: model for manganese porphyrin (1985) (11)
- The reaction of electrophiles with models of iron–iron hydrogenase: A switch in regioselectivity (2006) (11)
- Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes: Comparison of Density Functionals, Basis Sets, and Bonding Patterns. (2007) (11)
- Electron density analysis of the transition states of substitution reactions of 17- and 18-electron hexacarbonyl complexes (1992) (11)
- The bonding and photoelectron spectra of Mn(CO)5H and Mn(CO)5CH3 (1972) (11)
- Factors affecting the structure of substituted tris(pyrazolyl)borate rhodium dicarbonyl complexes (2002) (11)
- Theoretical electron deformation density studies on chromium benzene tricarbonyl (1985) (11)
- Regioselectivity in ligand substitution reactions on diiron complexes governed by nucleophilic and electrophilic ligand properties. (2015) (11)
- Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group. (2009) (11)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 12. Intramolecular Carbon−Hydrogen Bond Activation in (Butenyl)manganese Tricarbonyl (1997) (11)
- The nature of the tin lone pair and phenyl ring packing in decaphenylstannocene (1986) (10)
- The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes. (2017) (10)
- The Activation of Dihydrogen (2006) (10)
- Linkage Isomerization Reactions of M(CO)2L Complexes (M = (η5-C5H5)Mn, (η5-C5H5)Re, or (η6-C6H6)Cr; L = 2,3-Dihydrofuran): A Step-Scan FTIR and DFT Study (2008) (10)
- Transition Metal Polyhydride Complexes. 9. The Effect of Ligand σ- and π-Bonding on the H−Ta−H Bond Angle in Six-Coordinate Tantalum(V) Dihydride Complexes (1998) (10)
- An timony(III) acetate and thioacetate: spectra and crystal structures (1980) (10)
- Silver Clusters in Zeolites : Fenske-Hall Self-consistent Field Molecular Orbital Calculations (1983) (10)
- Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data (2017) (10)
- Disulfido iron-manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(μ3-S2)2 (2008) (10)
- Transition metal polyhydride complexes. 6. CpML6-nHn (n = 4-6) complexes (1993) (10)
- Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes. (2017) (9)
- Comparison of Moeller-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 (1995) (9)
- Effect of d-orbital occupation on the coordination geometry of metal hydrates: full-gradient ab initio calculations on metal ion monohydrates (1988) (9)
- Mössbauer Spectroscopy and Theoretical Studies of Iron Bimetallic Complexes Showing Electrocatalytic Hydrogen Evolution. (2019) (9)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 7. Ab initio potential energy surfaces of carbonyl substitutions on six-coordinate trans-W(CO)4(NO)Cl and Re(CO)5Cl (1993) (9)
- Linear semibridging carbonyls—III. Carbonyl and thiocarbonyl ligands as four-electron donors (1990) (9)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 16. Oxidative Promotion of the Migratory Insertion of Carbon Monoxide in Cyclopentadienylmethyldicarbonyliron (II) (2000) (9)
- Preparation and X-ray crystal structure of bis(pyridinium)-µ-dichloro-µ-oxo-tetrachlorodiantimonate(III); a discrete antimony(III) oxychloro-anion (1979) (9)
- Temperature and solvent dependence of scalar coupling constants in salts of trans-HFe(CO)3PR3− (1987) (9)
- Ab initio molecular orbital calculations on square-pyramidal iron nitrosyls. Geometry and electronic structure of {FeNO}6, {FeNO}7, and {FeNO}8 systems (1980) (9)
- Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase (2001) (9)
- Invoking Side-Chain Functionality for the Mediation of Regioselectivity during Ring-Opening Polymerization of Glucose Carbonates. (2020) (9)
- A reduced 2Fe2S cluster probe of sulfur-hydrogen versus sulfur-gold interactions. (2015) (9)
- SYNERGY BETWEEN THEORY AND EXPERIMENT AS APPLIED TO H/D EXCHANGE ACTIVITY ASSAYS IN [Fe]H2ase ACTIVE SITE MODELS (2004) (9)
- 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 (2020) (9)
- Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism. (2004) (9)
- Photoelectron studies of boron compounds. Part 4.—Experimental and theoretical studies of diboron tetrachloride and diboron tetrafluoride (1972) (9)
- Transition Metal Polyhydride Complexes. 7. Classical and Nonclassical Structures of [ReH4(CO)(PR3)3]+ (1994) (8)
- Dehalogenation of chloroalkanes by nickel(i) porphyrin derivatives, a computational study. (2016) (8)
- Stacking of cyclopentadienyl organometallic sandwich and half-sandwich compounds. Strong interactions of sandwiches at large offsets (2018) (8)
- 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) (1978) (8)
- Generalized molecular orbital theory. Application to borane and diborane (1980) (8)
- Structural and Electronic Responses to the Three Redox Levels of Fe(NO)N2 S2 -Fe(NO)2. (2018) (8)
- Reactions of silica-alumina supported benzylidyne(nonacarbonyl)tricobalt under hydrogen, carbon monoxide, and synthesis gas (1985) (8)
- Theoretical study of the structure of tetraborane(10) (1981) (8)
- Transition metal polyhydride complexes. 5. Complexes with a cyclopentadienyl ligand (1992) (8)
- Density Functional Studies of Catalytic Alkane Dehydrogenation by an Iridium Pincer Complex with and without a Hydrogen Acceptor (2002) (8)
- Triisopropylsilyl (TIPS) Alkynes as Building Blocks for Syntheses of Platinum Triisopropylsilylpolyynyl and Diplatinum Polyynediyl Complexes (2019) (8)
- Molecular orbital calculations on dinitrogen-bridged transition-metal dimers (1984) (8)
- Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation (2015) (8)
- Generalized molecular orbital theory (1979) (8)
- Efficient Redox-Neutral Photocatalytic Formate to Carbon Monoxide Conversion Enabled by Long-Range Hot Electron Transfer from Mn-Doped Quantum Dots. (2021) (8)
- The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions (2016) (7)
- Quantum mechanical prediction of hydride locations in transition-metal systems (1986) (7)
- Carbon–hydrogen bond activation in cyclopentadienyl dimethyl tungsten nitrosyl and carbonyl (2002) (7)
- A study of catalysts derived from supported cobalt carbonyl clusters: carbon monoxide hydrogenation and XPS analysis (1987) (7)
- Photoelectron spectra of and molecular orbital calculations on (.eta.5-cyclopentadienyl)dinitrosylhalochromium and -tungsten (1981) (7)
- Silylation of Pyridine, Picolines, and Quinoline with a Zinc Catalyst (2020) (7)
- PSEUDO SECOND-ORDER JAHN-TELLER EFFECTS AND SYMMETRY CONSIDERATIONS IN TRANSITION METAL POLYHYDRIDE COMPLEXES (1997) (7)
- Photo-induced dehalogenation of α-bromoacetylarenes (1997) (7)
- Electronic structure of metal dimers. Photoelectron spectra and molecular orbital calculations of dicarbonyl- and dinitrosyl-bridged cobalt, rhodium, and iridium cyclopentadienyl dimers (1988) (7)
- Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. (2017) (7)
- Electronic structure of metal clusters. 5. Photoelectron spectra and molecular orbital calculations of hydrogen- and halogen-bridged triosmium decacarbonyls (1983) (7)
- Carbon-hydrogen bond activation by a titanium neopentylidene complex (2016) (7)
- Influence of metal ion on chelate–aryl stacking interactions (2018) (7)
- Structure and bonding in cyclic tetrameric selenium-nitrogen and phosphorus-nitrogen systems. A comparative view (1993) (7)
- Electrolyte solutions in liquid ammonia—IX. Electrodeposition and electrodissolution of metals from their salts (1987) (6)
- Transition metal polyhydride complexes 4. The highly stable nonclassical isomer with octahedral structures (1992) (6)
- Theoretical studies of inorganic and organometallic reaction mechanisms. 8. Hydrogen exchange in the β-agostic ethylene complex of cyclopentadienyl rhodium (1994) (6)
- Origin of inequivalent chromium-carbonyl bond lengths in chlorotetracarbonylethylidynechromium (1990) (6)
- 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 (2011) (6)
- On the origin of apparently short carbon–carbon double bonds in transition-metal vinyl complexes (1999) (6)
- Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent? (2021) (6)
- Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO. (2020) (6)
- The crystal structures of [Hpy]2[Sb2O BrnCl6 –n] where n= 0, 2, and 4 and Hpy = pyridinium; stabilisation by very strong N–H ⋯ O hydrogen bonds (1986) (6)
- Molybdenum Trihydride Complexes: Computational Determinations of Hydrogen Positions and Rearrangement Mechanisms. (2015) (6)
- Separation, speciation, and mechanism of astatine and bismuth extraction from nitric acid into 1-octanol and methyl anthranilate (2021) (6)
- Electronic structure of metal clusters. 6. Photoelectron spectra and molecular orbital calculations of bis(.mu.3-sulfido)- and bis(.mu.3-selenido)nonacarbonyltriosmium (1988) (6)
- Investigating the electronic structure of the Atox1 copper(I) transfer mechanism with density functional theory. (2013) (6)
- Closed-shell electronic structures for linear LnMXMLn dinuclear transition metal complexes (1991) (6)
- Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process. (2018) (5)
- The Rich Structural Chemistry Displayed by the Carbon Monoxide as a Ligand to Metal Complexes (2016) (5)
- Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. (2017) (5)
- Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations. (2019) (5)
- 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 (1997) (5)
- Photochemically inudced chelate ring expansion and hydrolysis reactions: X-ray crystal structures of [W{PPh2OC(Ph)CHPPh2}(CO)4] and [W(PPh2OH)(PPh2CH2COPh)(CO)4] (1982) (5)
- Generalized‐molecular‐orbital theory: Simple multiconfiguration self‐consistent‐field method (1978) (5)
- Starburst Dendrimers. Part 3. The Importance of Branch Junction Symmetry in the Development of Topological Shell Molecules. (1987) (5)
- Stacking Interactions of Resonance-Assisted Hydrogen-Bridged Rings. A Systematic Study of Crystal Structures and Quantum-Chemical Calculations (2019) (5)
- Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene to a cationic iridium(I) system — A density functional theory study (2009) (5)
- 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 (1994) (5)
- GENERALIZED MOLECULAR ORBITAL CALCULATIONS ON THE GROUND AND IONIC STATES OF (η4-CYCLOBUTADIENE)TRICARBONYLIRON(0) (1983) (5)
- Electronic Structures of Tetrachlorobis(phosphine)niobium(IV) Complexes (1994) (5)
- Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes. (2009) (5)
- Basis sets for geometry optimizations of second‐row transition metal inorganic and organometallic complexes (1991) (5)
- Carbon–Hydrogen Bond Activation in Bis(2,6-dimethylbenzenethiolato)tris(trimethylphosphine)ruthenium(II): Ligand Dances and Solvent Transformations (2015) (4)
- DENSITY FUNCTIONAL STUDIES OF IRIDIUM CATALYZED ALKANE DEHYDROGENATION (2003) (4)
- Separation of hybridization, delocalization, and constructive interference in the electron deformation densities of the first-row hydrides (1990) (4)
- Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru3(CO)8(μ3-CMe)(μ-H)2(μ3-H)]2 (2012) (4)
- Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings. (2020) (4)
- Electrolyte solutions in liquid ammonia. X: A cyclic voltammetric examination of electron transfer between solvated ruthenium(III) and ruthenium(II) cations, and anodic passivation of platinum electrodes (1988) (4)
- Computation and Interpretation of Electron Distributions in Inorganic Molecules (1982) (4)
- 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). (2015) (4)
- Photoinduced Terminal Hydride of [FeFe]-Hydrogenase Biomimetic Complexes. (2019) (4)
- Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings (2019) (4)
- Electronic-Structures of Peroxonickel(II) bis(Isocyanide) Complexes (1995) (4)
- Recent computational studies on transition‐metal carbon–hydrogen bond activation of alkanes (2018) (4)
- Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center (1999) (4)
- Forty years of Fenske-Hall molecular orbital theory (2005) (4)
- Electronic structures of the isolobal pair, Ru3(CO)9(CH)2 and (BH)3(CH)2; the eighteen-electron rule versus skeletal electron-pair counting (1993) (3)
- Ab Initio Calculations on the Structure and Conformation of Group V Bent Metallocenethiolates (1991) (3)
- The role of triplet states in the long wavelength absorption region of bromine nitrate (2003) (3)
- The vibrational spectrum of Tp3,5-MeRhH2(H2): a computational and inelastic neutron scattering study (2002) (3)
- Transition Metal Polyhydride Complexes: A Theoretical View. (2010) (3)
- The mechanism of addition of aldehydes to germene in different solvents: A DFT study (2013) (3)
- Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). (2019) (3)
- Halogeno-oxydiantimon(III)ates (1986) (3)
- Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex (2022) (3)
- Quantum catalysis: The modeling of catalytic transition states (1999) (3)
- Macrocyclic Complexes Derived from Four cis-L2 Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries. (2021) (3)
- Reassignment of the satellites in the x-ray photoelectron spectra of chromium hexacarbonyl (1979) (3)
- Synthesis and characterization of some new complexes of the Vaska-type trans-[IrX(CO)L2] (XCl or I; L=phosphite, phosphinite or phosphonite) and the direction of dihydrogen addition to these species (1992) (3)
- Facile P-C/C-H Bond-Cleavage Reactivity of Nickel Bis(diphosphine) Complexes. (2016) (2)
- The potential energy surface of xenon dichloride (1993) (2)
- Perspective on “The spectra and electronic structure of the tetrahedral ions MnO 4 − , CrO 4 − , and ClO 4 − ” (2000) (2)
- Bonding of Dioxygen to Transition Metals (1988) (2)
- Molybdenum Trihydride Complexes: Computational Model of Oxidatively Induced Reductive Elimination of Dihydrogen. (2017) (2)
- Photoelectron spectral assignments based on ab initio MO calculations for the bicyclic phosphorus compounds P[OCH2]3CMe and P[CH2O]3CMe (1978) (2)
- Computational Investigation of Dichloromethane Ligand Substitution in the Enantiopure Cation [(η5-C5H5)Re(NO)(PPh3)(ClCH2Cl)]+, a Functional Equivalent of a Chiral Lewis Acid (2021) (2)
- Electron Deformation Densities and Chemical Bonding in Transition Metal Complexes (1990) (2)
- Protonating Metal-Metal Bonds: Changing the Metal-Metal Interaction from Bonding, to Nonbonding, and to Antibonding (2021) (2)
- Structure and Magnetization Dynamics of Dy−Fe and Dy−Ru Bonded Complexes (2018) (2)
- Syntheses, rearrangements, and structural analyses of unsaturated nitrogen donor ligands derived from diphenyldiazomethane and the chiral rhenium Lewis acid [(η5-C5H5)Re(NO)(PPh3)]. (2022) (2)
- Preparation and Thermal Decomposition of N,N′-Diacyl-N,N′- Dialkoxyhydrazines: Synthetic Applications and Mechanistic Insights. (1995) (2)
- Complexation of Astatine(III) with Ketones: Roles of NO3- Counterion and Exploration of Possible Binding Modes. (2022) (2)
- X‐RAY PHOTOELECTRON SPECTRA OF METHYLLITHIUM AND DILITHIOMETHANE (1985) (2)
- Nickel-Borolide Complexes and Their Complex Electronic Structure. (2021) (2)
- Controlling P–C/C–H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations (2020) (2)
- Theoretical study of the biologically important dioxo diiron diamond core structures (2008) (1)
- Innenrücktitelbild: Flexible Zirconium Metal-Organic Frameworks as Bioinspired Switchable Catalysts (Angew. Chem. 36/2016) (2016) (1)
- Multiple Metal-Metal and Metal-Carbon Bonds (1986) (1)
- TERNARY COMPLEXES OF COPPER(II) WITH MIXED ACETYLACETONATE AND NITROGEN‐CONTAINING LIGANDS (1980) (1)
- AB INITIO MOLECULAR ORBITAL CALCULATIONS ON SQUARE-PYRAMIDAL IRON NITROSYLS. GEOMETRY AND ELECTRONIC STRUCTURE OF (FENO)6, (FENO)7, AND (FENO)8 SYSTEMS (1980) (1)
- [4 + 2] Dimerization and Cycloaddition Reactions of alpha,beta-Unsaturated Selenoaldehydes and Selenoketones. (1999) (1)
- Theoretical study of the nature of the (.eta.5-cyclopentadienyl)dicarbonyliron-arene bond. Significance of the .pi. interaction (1993) (1)
- A unique coplanar multi-center bonding network in doubly acetylide-bridged binuclear zirconocene complexes: A density functional theory study (2007) (1)
- The Crystal Structures of (Hpy)2(Sb2OBrnCl6-n) where n: 0, 2, and 4 and Hpy = Pyridinium; Stabilisation by Very Strong N - H- - -O Hydrogen Bonds (1986) (1)
- Kinetic and Computational Analysis of CO Substitution in a Dinuclear Osmium Carbonyl Complex: Intersection between Dissociative and Dissociative-Interchange Mechanisms. (2021) (1)
- On the Behavior of α,β-Unsaturated Thioaldehydes and Thioketones in the Diels—Alder Reaction. (2010) (1)
- Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes (2022) (1)
- Predicting structures and energetics in transition metal polyhydride complexes (2002) (1)
- Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands (2021) (1)
- 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. (2020) (1)
- 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. (2021) (1)
- Water: new aspect of hydrogen bonding in the solid state (2022) (1)
- Electrolyte Solutions in Liquid Ammonia. Part 9. Electrodeposition and Electrodissolution of Metals from Their Salts (1987) (1)
- Computational Investigations into Hydrogen-Atom Abstraction from Rhodium Hydride Complexes by Methyl Radicals in Aqueous Solution (2011) (1)
- ELECTRONIC STRUCTURE OF TRIPLE-DECKER SANDWICHES. PHOTOELECTRON SPECTRA AND MOLECULAR ORBITAL CALCULATIONS OF BIS(η5-CYCLOPENTADIENYL)(μ,η6-BENZENE)DIVANADIUM AND BIS(η5-CYCLOPENTADIENYL)(μ,η6-MESITYLENE)DIVANADIUM (1984) (1)
- Computational study of the cycloaddition reactivity of the osmium silylyne (2014) (1)
- PHOTOELECTRON SPECTRA OF SUBSTITUTED CHROMIUM, MOLYBDENUM, AND TUNGSTEN PENTACARBONYLS. RELATIVE Π-ACCEPTOR AND Σ-DONOR PROPERTIES OF VARIOUS PHOSPHORUS LIGANDS (1978) (1)
- 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 (2019) (1)
- Syntheses, Structures, Reactivities, and Basicities of Quinolinyl and Isoquinolinyl Complexes of an Electron Rich Chiral Rhenium Fragment and Their Electrophilic Addition Products. (2021) (1)
- A semiquantitative model of spin-orbit coupling in doublet states and its application to the photoelectron spectra of diatomic halogens (2009) (0)
- CCDC 866884: Experimental Crystal Structure Determination (2012) (0)
- SYNTHESIS OF (M(CO)4(PH2PCHRPPH2)) (M = CHROMIUM, MOLYBDENIUM, OR TUNGSTEN; R = COPH OR COC6H4ME-P) AND PHOTOCHEMICALLY INDUCED REACTIONS OF THE COMPLEX (W(CO)4(PH2PCH(COPH)PPH2)): CRYSTAL STRUCTURES OF THE COMPLEXES TETRACARBONYL(β-D (1984) (0)
- Unusual Attractive Interactions Between Selenium and Oxygen in Selenoiminoquinones. (1993) (0)
- Frontispiece: Macrocyclic Complexes Derived from Four cis ‐L 2 Pt Corners and Four Butadiynediyl Linkers; Syntheses, Electronic Structures, and Square versus Skew Rhombus Geometries (2021) (0)
- Linear Semibridging Carbonyls. Part 2. Heterobimetallic Complexes Containing a Coordinatively Unsaturated Late Transition Metal Center. (1989) (0)
- Intriguing aspects of non-innocent ligands in transition metal complexes (2017) (0)
- NONPARAMETERIZED MO CALCULATIONS OF LIGAND-BRIDGED M2(CO)8-(MU(2)-X)2-TYPE DIMERS CONTAINING METAL-METAL INTERACTIONS, EVIDENCE FOR DICTATION OF STEREOCHEMISTRY BY ONE-ELECTRON AND TWO-ELECTRON METAL-METAL SIGMA-TYPE BONDS (1974) (0)
- The Electronic Structure of Metal Dimers and Metal Clusters: The Eighteen-Electron Rule vs. Skeletal Electron-Pair Counting (1990) (0)
- Intriguing aspects of non-innocent ligands in transition-metal catalyst (2019) (0)
- Electrolyte Solutions in Liquid Ammonia. Part 10. A Cyclic Voltammetric Examination of Electron Transfer Between Solvated Ruthenium(III) and Ruthenium(II) Cations, and Anodic Passivation of Platinum Electrodes. (1988) (0)
- Generalized molecular orbital theory: Ground state and ionization potentials of water and dinitrogen (2009) (0)
- Theoretical Investigations of the Metal-Metal Interactions within the Trinuclear Au2Pt(CH2(S)PH2)4 Complex (1990) (0)
- Hydrogenases as Catalysts in Renewable Energy Applications (2013) (0)
- [4 + 2] Dimerization and Cycloaddition Reactions of α,β-Unsaturated Selenoaldehydes and Selenoketones. (2010) (0)
- Spironolactone anddiabetic ketoacidosis (1981) (0)
- ANTIMONY(III) ACETATE AND THIOACETATE: SPECTRA AND CRYSTAL STRUCTURES (1980) (0)
- Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene. (2019) (0)
- Theoretical interpretation of charge density (1984) (0)
- Phenylantimony Bis(monothioacetate); Its Preparation, Structure and Stability. (1987) (0)
- Theoretical Studies on the Ethylene Purification Using Substituted Nickel Dithiolenes (2011) (0)
- Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results. (2023) (0)
- Complexes of Some Bivalent Metals with 4-Substituted Benzofuro[3,2-d]pyrimidines (1984) (0)
- ELECTROCHEMICAL OXIDATION OF ORGANOMETALLIC COMPLEXES, CARBENE AND LEWIS BASE COMPLEXES OF CHROMIUM, MOLYBDENUM, AND TUNGSTEN CARBONYLS (1973) (0)
- Fenske-Hall Calculations on Polyoxometalate Anion (2019) (0)
- Calculations of the Geometric and Electronic Structure of Trichloromethyltitanium: Is There an Agostic Hydrogenation Interaction? (1988) (0)
- Carbon-Hydrogen bond activation (2009) (0)
- Temperature and Solvent Dependence of Scalar Coupling Constants in Salts of trans-HFe(CO)3PR- 3. (1987) (0)
- The Topology of the Total Charge Density in Binuclear Transition-Metal Complexes That Formally Contain Metal-Metal Bonds (1990) (0)
- Modelling Metalloenzymes: Nickel-iron and Di-iron Hydrogenases (2006) (0)
- Theoretical Calculations on the Interaction of Bridging Carbonyls with Transition Metal Dimers (1990) (0)
- Structural and Theoretical Studies on Heteronuclear Transition-Metal Clusters Containing the Alkylidyne Ligand (1990) (0)
- Principles and Applications of Density Functional Theory in Inorganic Chemistry, Vols. I and II. Structure and Bonding, Vols. 112 and 113 (2005) (0)
- Toward Frameworks with Multiple Aligned and Interactive Fe(CO)3 Rotators: Syntheses and Structures of Diiron Complexes Linked by Two trans-Diaxial α,ω-Diphosphine Ligands Ar2P(CH2)nPAr2. (2021) (0)
- Self-Assembled Nickel-4 Supramolecular Squares and Assays for HER Electrocatalysts Derived Therefrom. (2021) (0)
- Electronic Structure of Metal Clusters. Part 6. Photoelectron Spectra and Molecular Orbital Calculations of Bis(μ3-sulfido)- and Bis(μ3-selenido)nonacarbonyltriosmium. (1988) (0)
- CCDC 647792: Experimental Crystal Structure Determination (2007) (0)
- Nonahalogenodiantimon(III)ates; Their Preparation and the Crystal Structures of (Hpy)3(Sb2Cl9), (NMe4)3(Sb2Br9) and (NMe4)3(Sb2Br3Cl6). (1986) (0)
- Electronic and Steric Effects on Molecular Dihydrogen Activation in [Cp*OsH (2005) (0)
- Optimizations of the geometry of tetrahedral Ti(IV) complexes: a basis set and correlation study of tetrachlorotitanium and trichloromethyltitanium (1989) (0)
- Ab initio Calculation of the Electron Density of Tetraazatetraoxatricyclotetradecane (I): An Explanation for the Deficiency of Charge Density in Certain Covalent Bonds. (1988) (0)
- Corrigendum to “Noncovalent bonding: Stacking interactions of chelate rings of transition metal complexes” [Coord. Chem. Rev. 345 (2017) 318–341] (2018) (0)
- DONOR PROPERTIES OF TRIPHENYLANTIMONY DIHALIDES: PREPARATION AND CRYSTAL STRUCTURES OF PH3SBCL2.SBCL3 AND (PH3SBCL)(SBCL6) (1983) (0)
- Interruption of Conjugation in Transition-Metal-Bound Polyenes: A Reinvestigation of the X-ray Crystal Structure of (Hexamethylbenzene)tricarbonylchromium. (1987) (0)
- Linear Semibridging Carbonyls 5. The Structure and Bonding of the Chromium Cyclopentadienyl Dicarbonyl Dimer (1992) (0)
- Halogeno-oxydiantimon(III)ates. (1986) (0)
- Inside Back Cover: Flexible Zirconium Metal‐Organic Frameworks as Bioinspired Switchable Catalysts (Angew. Chem. Int. Ed. 36/2016) (2016) (0)
- Density Functional Studies of Iridium-Catalyzed Alkane Dehydrogenation (2004) (0)
- Erratum to “Factors affecting the structure of substituted tris(pryazolyl)borate rhodium dicarbonyl complexes” (2002) (0)
- PHOTOELECTRON SPECTRA OF AND MOLECULAR ORBITAL CALCULATIONS ON (η5-CYCLOPENTADIENYL)DINITROSYLHALOCHROMIUM AND -TUNGSTEN (1981) (0)
- Mechanism of Coupling of Methylidene to Ethylene Ligands in Dimetallic Assemblies; Computational Investigation of a Model for a Key Step in Catalytic C1 Chemistry. (2022) (0)
- THE USE OF SPIN‐ORBIT COUPLING IN THE INTERPRETATION OF PHOTOELECTRON SPECTRA PART 1, APPLICATION OF SUBSTITUTED RHENIUM PENTACARBONYLS (2002) (0)
- Synthesis and characterization of Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), dioxouranium(VI) and Th(IV) complexes with a schiff base (1991) (0)
- A Study of Catalysts Derived from Supported Cobalt Carbonyl Clusters: Carbon Monoxide Hydrogenation and XPS Analysis. (1987) (0)
- Ab Initio and Density Functional Theory Applied to Models for the Oxo-Transfer Reaction of Dioxomolybdenum Enzymes (1997) (0)
- Unexpected μ-oxo five-member ring intermediates for oxygen atom transfer between osmium complexes (2010) (0)
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