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Lista de obras de Michael B. Hall

A capable bridging ligand for Fe-only hydrogenase: density functional calculations of a low-energy route for heterolytic cleavage and formation of dihydrogen

artículo científico publicado en 2001

A matrix of heterobimetallic complexes for interrogation of hydrogen evolution reaction electrocatalysts.

artículo científico publicado en 2017

A new mechanism for the conversion of transition metal azides to imido complexes

artículo científico publicado en 2008

A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure.

artículo científico publicado en 2008

A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal

artículo científico publicado en 2004

A theoretical study of the primary oxo transfer reaction of a dioxo molybdenum(VI) compound with imine thiolate chelating ligands: a molybdenum oxotransferase analogue

artículo científico publicado en 2001

Ambidentate thiocyanate and cyanate ligands in dinitrosyl iron complexes

artículo científico publicado en 2013

An apparent violation of microscopic reversibility: mechanisms for ligand substitution reactions of oxorhenium(V) dithiolate complexes

artículo científico publicado en 2007

Analysis of a pentacoordinate iron dicarbonyl as synthetic analogue of the Hmd or mono-iron hydrogenase active site

artículo científico publicado en 2010

Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates.

artículo científico publicado en 2013

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

artículo científico publicado en 2007

Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO

artículo científico publicado en 2020

Better than platinum? Fuel cells energized by enzymes

artículo científico publicado en 2005

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.

artículo científico publicado en 2004

Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis?

artículo científico publicado en 2017

Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged Dimer [Ru3(CO)8(μ3-CMe)(μ-H)2(μ3-H)]2

article published in 2011

Carbon monoxide induced reductive elimination of disulfide in an N-heterocyclic carbene (NHC)/thiolate dinitrosyl iron complex (DNIC).

artículo científico publicado en 2013

Carbon-Hydrogen Bond Activation in Hydridotris(pyrazolyl)borate Platinum(IV) Complexes:  Comparison of Density Functionals, Basis Sets, and Bonding Patterns

artículo científico publicado en 2007

Carbon-hydrogen bond activation: two, three, or more mechanisms?

artículo científico publicado en 2007

Carbon-hydrogen vs. carbon-halogen oxidative addition of chlorobenzene by a neutral iridium complex explored by DFT.

artículo científico publicado en 2009

Characterization of the active site of catalytically inactive forms of [NiFe] hydrogenases by density functional theory

artículo científico publicado en 2007

Cobalt Pincer Complexes in Catalytic C–H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes

artículo científico publicado en 2018

Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp'Rh(CO)2 (Cp' = η5-C5H5 or η5-C5Me5).

artículo científico publicado en 2011

Computational Insights into Uranium Complexes Supported by Redox-Active α-Diimine Ligands

scientific article published on 30 January 2012

Computational definition of a mixed valent Fe(II)Fe(I) model of the [FeFe]hydrogenase active site resting state

artículo científico publicado en 2007

Computational investigation of the concerted dismutation of chlorite ion by water-soluble iron porphyrins.

artículo científico publicado en 2011

Computational studies of [NiFe] and [FeFe] hydrogenases.

artículo científico publicado en 2007

Computational studies on ethylene addition to nickel bis(dithiolene)

artículo científico publicado en 2011

Controlling O2 Reactivity in Synthetic Analogues of [NiFeS]- and [NiFeSe]-Hydrogenase Active Sites

artículo científico publicado en 2019

Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: Models of the iron–iron hydrogenase enzyme active site

artículo científico publicado en 2006

Crystallographic evidence of a base-free uranium(IV) terminal oxo species

scientific article published on 01 September 2010

Cyanide Docking and Linkage Isomerism in Models for the Artificial [FeFe]-Hydrogenase Maturation Process

artículo científico publicado en 2018

De Novo Design of Synthetic Di-Iron(I) Complexes as Structural Models of the Reduced Form of Iron−Iron Hydrogenase

scientific article published on 01 February 2006

Density Functional Calculations on Protonation of the [FeFe]-Hydrogenase Model Complex Fe2(μ-pdt)(CO)4(PMe3)2 and Subsequent Isomerization Pathways

Density functional calculations on the conversion of azide and carbon monoxide to isocyanate and dinitrogen by a nickel to sulfur rebound mechanism

artículo científico publicado en 2004

Density functional study of the thermodynamics of hydrogen production by tetrairon hexathiolate, Fe4[MeC(CH2S)3]2(CO)8, a hydrogenase model

artículo científico publicado en 2010

Density functional theory applied to a difference in pathways taken by the enzymes cytochrome P450 and superoxide reductase: spin States of ferric hydroperoxo intermediates and hydrogen bonds from water.

artículo científico publicado en 2010

Density functional theory study of the reaction mechanism for competitive carbon-hydrogen and carbon-halogen bond activations catalyzed by transition metal complexes

artículo científico publicado en 2009

Dinuclear ruthenium and iron complexes containing palladium and platinum with tri-tert-butylphosphine ligands: synthesis, structures, and bonding

artículo científico publicado en 2004

Diruthenium Naphthalene and Anthracene Complexes Containing a Doubly Linked Dicyclopentadienyl Ligand

artículo científico publicado en 2012

Do B3LYP and CCSDT predict different hydrosilylation mechanisms? Influences of theoretical methods and basis sets on relative energies in ruthenium-silylene-catalyzed ethylene hydrosilylation

scientific article published on 01 February 2006

Dual Electron Uptake by Simultaneous Iron and Ligand Reduction in an N-Heterocyclic Carbene Substituted [FeFe] Hydrogenase Model Compound

scientific article published on 01 August 2005

Electronic and steric effects on molecular dihydrogen activation in [CpOsH4(L)]+ (L = PPh3, AsPh3, and PCy3)

artículo científico publicado en 2005

Electronic effects steer the mechanism of asymmetric hydrogenations of unfunctionalized aryl-substituted alkenes.

artículo científico publicado en 2004

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]

scholarly article published in Coordination Chemistry Reviews

Experimental and computational evidence for a boron-assisted, sigma-bond metathesis pathway for alkane borylation

artículo científico publicado en 2003

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

artículo científico publicado en 2020

High nuclearity iridium-platinum clusters: synthesis, structures, bonding, and reactivity

artículo científico publicado en 2005

High-spin Ni(II), a surprisingly good structural model for [NiFe] hydrogenase

scientific article published on 01 January 2002

How electron flow controls the thermochemistry of the addition of olefins to nickel dithiolenes: predictions by density functional theory

artículo científico publicado en 2002

Hydrogen-substituted osmium silylene complexes: effect of charge localization on catalytic hydrosilation.

artículo científico publicado en 2006

IR spectroelectrochemical study of the binding of carbon monoxide to the active site of Desulfovibrio fructosovorans Ni-Fe hydrogenase

artículo científico publicado en 2001

Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene)

artículo científico publicado en 2018

Investigating the electronic structure of the Atox1 copper(I) transfer mechanism with density functional theory

artículo científico publicado en 2013

Invoking Side-Chain Functionality for the Mediation of Regioselectivity during Ring-Opening Polymerization of Glucose Carbonates

scientific article published on 23 September 2020

Kinetic C-H oxidative addition vs thermodynamic C-X oxidative addition of chlorobenzene by a neutral Rh(I) system. A density functional theory study

artículo científico publicado en 2009

Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions.

artículo científico publicado en 2013

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

artículo científico publicado en 2010

Mechanism of the formation of carboxylate from alcohols and water catalyzed by a bipyridine-based ruthenium complex: a computational study

artículo científico publicado en 2013

Mechanism of water splitting and oxygen-oxygen bond formation by a mononuclear ruthenium complex.

artículo científico publicado en 2010

Mechanistic insights into iridium-catalyzed asymmetric hydrogenation of dienes.

artículo científico publicado en 2005

Mechanistic investigation of the oxygen-atom-transfer reactivity of dioxo-molybdenum(VI) complexes

scientific article published on 01 September 2006

Minimum Energy Structure of Hydridotris(pyrazolyl)borato Iridium(V) Tetrahydride Is Not aC3vCapped Octahedron

scientific article published on 01 October 2001

Modeling Structures and Vibrational Frequencies for Dinitrosyl Iron Complexes (DNICs) with Density Functional Theory

artículo científico publicado en 2011

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

artículo científico publicado en 2001

Modeling the active sites of metalloenzymes. 4. Predictions of the unready states of [NiFe] Desulfovibrio gigas hydrogenase from density functional theory

artículo científico publicado en 2001

Monoiron hydrogenase catalysis: hydrogen activation with the formation of a dihydrogen, Fe-H(delta-)...H(delta+)-O, bond and methenyl-H4MPT+ triggered hydride transfer

artículo científico publicado en 2009

Monomeric and oligomeric amine-borane sigma-complexes of rhodium. intermediates in the catalytic dehydrogenation of amine-boranes

artículo científico publicado en 2009

Nickel Fluorocarbene Metathesis with Fluoroalkenes.

artículo científico publicado en 2018

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.

artículo científico publicado en 2004

Observation of inductive effects that cause a change in the rate-determining step for the conversion of rhenium azides to imido complexes

artículo científico publicado en 2011

On the behavior of alpha,beta-unsaturated thioaldehydes and thioketones in the Diels-Alder reaction

artículo científico publicado en 2000

Origin of Shielding and Deshielding Effects in NMR Spectra of Organic Conjugated Polyynes

artículo científico publicado en 2019

Photoinduced Terminal Hydride of [FeFe]-Hydrogenase Biomimetic Complexes

artículo científico publicado en 2019

Photoreversible multiple additions of hydrogen to a highly unsaturated platinum-rhenium cluster complex

artículo científico publicado en 2007

Potential hydrogen bottleneck in nickel-iron hydrogenase

artículo científico publicado en 2010

Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study

artículo científico publicado en 2017

Reaction of the 1,8-bis(diphenylmethylium)naphthalenediyl dication with fluoride: formation of a cation containing a C-F-->C bridge

artículo científico publicado en 2004

Reaction products of W(CO)(6) with formamidines; electronic structure of a W(2)(mu-CO)(2) core with unsymmetric bridging carbonyls

artículo científico publicado en 2004

Recent theoretical predictions of the active site for the observed forms in the catalytic cycle of Ni-Fe hydrogenase.

artículo científico publicado en 2001

Redox active iron nitrosyl units in proton reduction electrocatalysis

artículo científico publicado en 2014

Refining the active site structure of iron-iron hydrogenase using computational infrared spectroscopy

artículo científico publicado en 2008

Regioselective 12CO/13CO exchange activity of a mixed-valent Fe(ii)Fe(i) model of the Hox state of [FeFe]-hydrogenase

artículo científico publicado en 2008

Rhodium boryl complexes in the catalytic, terminal functionalization of alkanes

artículo científico publicado en 2005

Rhodium silyl boryl hydride complexes: comparison of bonding and the rates of elimination of borane, silane, and dihydrogen

artículo científico publicado en 2004

SYNERGY BETWEEN THEORY AND EXPERIMENT AS APPLIED TO H/D EXCHANGE ACTIVITY ASSAYS IN [Fe]H2ase ACTIVE SITE MODELS

Self-assembly of dinitrosyl iron units into imidazolate-edge-bridged molecular squares: characterization including Mössbauer spectroscopy

artículo científico publicado en 2011

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.

artículo científico publicado en 2008

Silylation of Pyridine, Picolines, and Quinoline with a Zinc Catalyst

artículo científico publicado en 2020

Stacking interactions of Ni(acac) chelates with benzene: calculated interaction energies.

artículo científico publicado en 2013

Stacking interactions of resonance-assisted hydrogen-bridged rings and C6-aromatic rings

artículo científico publicado en 2020

Structural and Spectroscopic Features of Mixed Valent FeIIFeI Complexes and Factors Related to the Rotated Configuration of Diiron Hydrogenase

artículo científico publicado en 2012

Structures and energetics of models for the active site of acetyl-coenzyme a synthase: role of distal and proximal metals in catalysis

artículo científico publicado en 2004

Study of stacking interactions between two neutral tetrathiafulvalene molecules in Cambridge Structural Database crystal structures and by quantum chemical calculations

scientific article published on 18 January 2019

Sulfur Oxygenates of Biomimetics of the Diiron Subsite of the [FeFe]-Hydrogenase Active Site: Properties and Oxygen Damage Repair Possibilities

artículo científico publicado en 2009

Superloading of tin ligands into rhodium and iridium carbonyl cluster complexes

artículo científico publicado en 2004

Synthesis of Carboxylic Acid-Modified [FeFe]-Hydrogenase Model Complexes Amenable to Surface Immobilization

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

artículo científico publicado en 2007

Synthesis, reactivity, and DFT studies of tantalum complexes incorporating diamido-N-heterocyclic carbene ligands. Facile endocyclic C-H bond activation

scientific article published on 01 September 2006

Tetrarhena-heterocycle from the Palladium-Catalyzed Dimerization of Re2(CO)8(μ-SbPh2)(μ-H) Exhibits an Unusual Host–Guest Behavior

artículo científico publicado en 2011

The catalytic dehydrogenation of ammonia-borane involving an unexpected hydrogen transfer to ligated carbene and subsequent carbon-hydrogen activation

artículo científico publicado en 2008

The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex

artículo científico publicado en 2012

The osmium-silicon triple bond: synthesis, characterization, and reactivity of an osmium silylyne complex

artículo científico publicado en 2013

The reaction of electrophiles with models of iron–iron hydrogenase: A switch in regioselectivity

The role of triplet states in the long wavelength absorption region of bromine nitrate

scholarly article by Kirk A. Peterson et al published 15 October 2003 in Journal of Chemical Physics

The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions

artículo científico publicado en 2016

The theoretical transition state structure of a model complex bears a striking resemblance to the active site structure of DMSO reductase

artículo científico publicado en 2001

Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene

scientific article published on 25 November 2019

Thermal decomposition pathways of hydroxylamine: theoretical investigation on the initial steps

artículo científico publicado en 2010

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 t

artículo científico publicado en 2001

Transformations and reactions of Re2(CO)8(mu-SbPh2)(mu-H) induced by the addition of a platinum(tri-t-butylphosphine) group

artículo científico publicado en 2009

Trigger mechanism for the catalytic hydrogen activation by monoiron (iron-sulfur cluster-free) hydrogenase.

artículo científico publicado en 2008

Understanding Pd-Pd bond length variation in (PNP)Pd-Pd(PNP) dimers.

artículo científico publicado en 2013

Understanding the factors affecting the activation of alkane by Cp'Rh(CO)2 (Cp' = Cp or Cp*).

artículo científico publicado en 2010

Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids.

artículo científico publicado en 2017

Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study.

artículo científico publicado en 2018

Unsaturated Platinum−Rhenium Cluster Complexes. Synthesis, Structures and Reactivity

artículo científico publicado en 2007

Urea decomposition facilitated by a urease model complex: a theoretical investigation

artículo científico publicado en 2005

[4 + 2] Dimerization and Cycloaddition Reactions of alpha,beta-Unsaturated Selenoaldehydes and Selenoketones

scientific article published on 01 March 1999

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

artículo científico publicado en 2011

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

scholarly article by Richard D. Adams et al published 15 September 2011 in Organometallics

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