about
A unified set of experimental organometallic data used to evaluate modern theoretical methods.Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination.Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis.Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates.Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis.The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes.Iron(0) mediated C-H activation of 1-hexyne: a mechanistic study using time-resolved infrared spectroscopy.Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes.Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex.Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.Light-enhanced displacement of methyl acrylate from iron carbonyl: investigation of the reactive intermediate via rapid-scan Fourier transform infrared and computational studies.Time Resolved Infrared Spectroscopy: Kinetic Studies of Weakly Binding Ligands in an Iron–Iron Hydrogenase Model CompoundCrystal Structure and Computational Investigation of an Analogue of Grubbs’ Second Generation Catalyst with a Fluorous PhosphineDehydrogenation of a tertiary amine-borane by a rhenium complex.Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systemsOn calculating a polymer's enthalpy of formation with quantum chemical methodsA finite temperature linear tetrahedron method for electronic structure calculations of periodic systemsPM3-compatible zinc parameters optimized for metalloenzyme active sitesAccurate solid-state band gaps via screened hybrid electronic structure calculationsComputational studies on ethylene addition to nickel bis(dithiolene)Coaxial carbon nanotubes as shielded nanowiresEnhanced enthalpies of formation from density functional theory through molecular reference statesThe mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complexComputational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysisUptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical studyApplications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and SolidsParametrization of Atomic Energies to Improve Small Basis Set Density Functional ThermochemistryAccurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density FunctionalThe stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactionsThermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligandAliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer
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P50
description
researcher ORCID ID = 0000-0003-3709-7646
@en
name
Edward N Brothers
@ast
Edward N Brothers
@en
Edward N Brothers
@es
Edward N Brothers
@nl
type
label
Edward N Brothers
@ast
Edward N Brothers
@en
Edward N Brothers
@es
Edward N Brothers
@nl
prefLabel
Edward N Brothers
@ast
Edward N Brothers
@en
Edward N Brothers
@es
Edward N Brothers
@nl
P1153
6701731698
P31
P496
0000-0003-3709-7646