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List of works by Edward N Brothers

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems

scientific article published on 01 August 2004

A unified set of experimental organometallic data used to evaluate modern theoretical methods

scientific article

Accurate Atomic and Molecular Calculations without Gradient Corrections:  Scaled SVWNV Density Functional

scientific article published on 01 July 2005

Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

scientific article published on 21 October 2013

Accurate solid-state band gaps via screened hybrid electronic structure calculations

scientific article published on 01 July 2008

Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.

scientific article published on 9 April 2015

Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer

scientific article published on 01 September 2016

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

scientific article

Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

scientific article published on 01 March 2010

Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes.

scientific article published on 30 December 2015

Coaxial carbon nanotubes as shielded nanowires

scientific article published on 01 January 2006

Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination

scientific article published on 8 September 2016

Computational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysis

scientific article published on 29 August 2014

Computational studies on ethylene addition to nickel bis(dithiolene)

scientific article published on 12 December 2011

Crystal Structure and Computational Investigation of an Analogue of Grubbs’ Second Generation Catalyst with a Fluorous Phosphine

scientific article published on 06 September 2012

Dehydrogenation of a tertiary amine-borane by a rhenium complex.

scientific article

Enhanced enthalpies of formation from density functional theory through molecular reference states

scientific article published on 01 December 2008

Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis.

scientific article published in March 2005

Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis

scientific article published in May 2002

Iron(0) mediated C-H activation of 1-hexyne: a mechanistic study using time-resolved infrared spectroscopy

scientific article published on 20 July 2016

Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex.

scientific article published on 2 August 2016

Light-enhanced displacement of methyl acrylate from iron carbonyl: investigation of the reactive intermediate via rapid-scan Fourier transform infrared and computational studies.

scientific article

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

scientific article published on 01 December 2006

Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation ⬇️

scientific article published on November 15, 2012

Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes

scientific article published on 30 August 2016

Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.

scientific article published on 28 September 2016

On calculating a polymer's enthalpy of formation with quantum chemical methods

scientific article published on 22 November 2007

PM3-compatible zinc parameters optimized for metalloenzyme active sites

scientific article published on 01 November 2004

Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry

scientific article published on 01 July 2006

The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes.

scientific article published on 21 December 2016

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

scientific article published on 02 March 2012

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

scientific article published on 12 January 2016

Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand

scientific article published on 01 April 2014

Time Resolved Infrared Spectroscopy: Kinetic Studies of Weakly Binding Ligands in an Iron–Iron Hydrogenase Model Compound

scientific article published on 08 June 2012

Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical study

scientific article published on 03 September 2014

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