Lista de obras - Edward N Brothers - Dominio Público Uruguay

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

artículo científico publicado en 2004

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

artículo científico publicado en 2016

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

artículo científico publicado en 2005

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

artículo científico publicado en 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.

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

Coaxial carbon nanotubes as shielded nanowires

artículo científico publicado en 2006

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

artículo científico publicado en 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)

artículo científico publicado en 2011

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

artículo científico publicado en 2012

Dehydrogenation of a tertiary amine-borane by a rhenium complex

artículo científico publicado en 2014

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.

artículo científico publicado en 2005

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

artículo científico publicado en 2002

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2006

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

artículo científico publicado el 15 de noviembre de 2012

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

artículo científico publicado en 2016

Neutral defects in SrTiO3studied with screened hybrid density functional theory ⬇️

artículo científico publicado el 3 de abril de 2013

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 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

Lista de obras de Edward N Brothers

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

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

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

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

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

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

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

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

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

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

Coaxial carbon nanotubes as shielded nanowires

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

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

Computational studies on ethylene addition to nickel bis(dithiolene)

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

Dehydrogenation of a tertiary amine-borane by a rhenium complex

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

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

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

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

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

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

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

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

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

Neutral defects in SrTiO3studied with screened hybrid density functional theory ⬇️

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

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

PM3-compatible zinc parameters optimized for metalloenzyme active sites

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

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

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

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

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

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

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