E. Brothers

发表

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

K. Merz, D. Suárez, E. Brothers, 2002, Biochemistry.

PM3‐compatible zinc parameters optimized for metalloenzyme active sites

K. Merz, D. Deerfield, D. Suárez, 2004, J. Comput. Chem..

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

P. Petrovic, E. Brothers, P. Petrović, 2016, Journal of Molecular Modeling.

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

E. Brothers, M. Darensbourg, A. Bengali, 2016, Dalton transactions.

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

E. Brothers, A. Bengali, Sohail Muhammad, 2014, Chemical communications.

Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: a divide-and-conquer approach.

K. Merz, A. van der Vaart, E. Brothers, 2004, The Journal of chemical physics.

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

E. Brothers, D. Darensbourg, A. Bengali, 2014, Inorganic chemistry.

What Is Special about Aromatic–Aromatic Interactions? Significant Attraction at Large Horizontal Displacement

E. Brothers, S. Zarić, M. Hall, 2020, ACS central science.

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

E. Brothers, M. Darensbourg, A. Bengali, 2016, Chemistry.

Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory

G. Scuseria, E. Brothers, F. El-Mellouhi, 2011, 1105.3353.

Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization.

Hassan S. Bazzi, E. Brothers, N. Mazloum, 2019, ACS applied materials & interfaces.

Virtual Experiments on Real Asphaltenes: Predicting Properties Using Quantum Chemical Simulations of Structures from Non-contact Atomic Force Microscopy

Benjamin G. Janesko, E. Brothers, 2022, Energy & Fuels.

Ancillary Ligand Effects upon the Photochemistry of Mn(bpy)(CO)3X Complexes (X = Br-, PhCC-).

E. Brothers, F. Hasanayn, A. Bengali, 2017, Inorganic chemistry.

Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control.

E. Brothers, P. Petrović, S. Zarić, 2017, Inorganic chemistry.

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

E. Brothers, A. Bengali, B. Arndtsen, 2016, Chemistry.

Carbon-hydrogen bond activation by a titanium neopentylidene complex

E. Brothers, P. Petrović, S. Zarić, 2016 .

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional

Ireneusz W. Bulik, G. Scuseria, E. Brothers, 2012, 1211.6371.

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

M. W. George, M. Towrie, E. Brothers, 2017, Journal of the American Chemical Society.

Displacement kinetics of eta(2)-bound furan and 2,3-dihydrofuran from Mn and Cr centers: evidence for the partial dearomatization of the furan ligand.

M. W. George, E. Brothers, Xue-Zhong Sun, 2009, Inorganic chemistry.

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

E. Brothers, D. Darensbourg, A. Bengali, 2013, Inorganic chemistry.

Data Mining for Predicting Gas Diffusivity in Zeolitic-imidazolate Frameworks (ZIFs)

George Giannakopoulos, E. Brothers, I. Economou, 2022, Journal of Materials Chemistry A.

Mechanism of CO displacement from an unusually labile rhenium complex: an experimental and theoretical investigation.

E. Brothers, D. Darensbourg, A. Bengali, 2012, Inorganic chemistry.

Thermal Dehydrogenation of Dimethylamine Borane Catalyzed by a Bifunctional Rhenium Complex

E. Brothers, Yanyan Wang, D. Darensbourg, 2019, Organometallics.

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

E. Brothers, M. Darensbourg, A. Bengali, 2016, Inorganic chemistry.

Time resolved infrared spectroscopy: kinetic studies of weakly binding ligands in an iron-iron hydrogenase model compound.

E. Brothers, D. Darensbourg, M. Darensbourg, 2012, Inorganic chemistry.

Estimating the strength of the M-H-B interaction: a kinetic approach.

E. Brothers, D. Darensbourg, M. Sohail, 2013, Dalton transactions.

One-Pot Tandem Ring-Opening and Ring-Closing Metathesis Polymerization of Disubstituted Cyclopentenes Featuring a Terminal Alkyne Functionality

Hassan S. Bazzi, E. Brothers, S. Al-Meer, 2020 .

Synthesis and Catalytic Activity of Supported Acenaphthoimidazolylidene Ruthenium Complex for Ring Closing Metathesis ( RCM ) and Ring Opening Metathesis Polymerization ( ROMP )

Hassan S. Bazzi, R. Grubbs, E. Brothers, 2017 .

Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst

Stafford W. Sheehan, P. Anastas, E. Brothers, 2019, Matter.

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

Hwangseo Park, Kenneth M Merz, Edward N Brothers, 2005, Journal of the American Chemical Society.

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

E. Brothers, S. Zarić, M. Hall, 2016, Physical chemistry chemical physics : PCCP.

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

E. Brothers, Dušan P. Malenov, S. Zarić, 2019, Physical chemistry chemical physics : PCCP.

Computational studies on ethylene addition to nickel bis(dithiolene).

E. Brothers, Xinzheng Yang, Li Dang, 2012, The journal of physical chemistry. A.

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis.

Benjamin G. Janesko, E. Brothers, Salvador Moncho, 2018, The Journal of chemical physics.

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

E. Brothers, Hao Tang, M. Hall, 2017, Inorganic chemistry.

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

E. Brothers, Xinzheng Yang, Li Dang, 2012, Journal of the American Chemical Society.

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

E. Brothers, M. Hall, Shao‐Fei Ni, 2014, Inorganic chemistry.

Electrocatalytic Hydrogen Evolution and Oxidation with Rhenium Tris(thiolate) Complexes: A Competition between Rhenium and Sulfur for Electrons and Protons

E. Brothers, Hao Tang, M. Hall, 2020, ACS Catalysis.

Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.

Benjamin G. Janesko, E. Brothers, Salvador Moncho, 2017, The Journal of chemical physics.

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

E. Brothers, Xinzheng Yang, Li Dang, 2013, Inorganic chemistry.

Crystal structure and computational investigation of an analogue of Grubbs' second generation catalyst with a fluorous phosphine.

Hassan S. Bazzi, E. Brothers, J. Gladysz, 2012, Inorganic chemistry.

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

E. Brothers, A. Bengali, R. Raju, 2016, Dalton transactions.

Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study

M. Belić, J. Nedeljković, E. Brothers, 2019, Microporous and Mesoporous Materials.

Transition-Metal-Free Homopolymerization of Pyrrolo[2,3-d:5,4-d']bisthiazoles via Nucleophilic Aromatic Substitution.

Hassan S. Bazzi, T. Marks, E. Brothers, 2021, ACS applied materials & interfaces.

Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification

M. Belić, E. Brothers, D. Sredojević, 2020, Journal of Molecular Modeling.

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

E. Brothers, D. Sredojević, R. Raju, 2016, Inorganic chemistry.

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

E. Brothers, D. Sredojević, R. Raju, 2016, The journal of physical chemistry. A.

What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules

Mohamed F. Shibl, Salvador Moncho, Edward N. Brothers, 2018, J. Comput. Chem..

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

G. Scuseria, E. Brothers, A. Izmaylov, 2006, The Journal of chemical physics.

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

Kevin E. Riley, Kenneth M Merz, Edward N Brothers, 2005, Journal of chemical theory and computation.

Delayed linker addition (DLA) synthesis for hybrid SOD ZIFs with unsubstituted imidazolate linkers for propylene/propane and n-butane/i-butane separations.

E. Brothers, I. Economou, P. Krokidas, 2021, Angewandte Chemie.

Coaxial carbon nanotubes as shielded nanowires.

G. Scuseria, K. Kudin, E. Brothers, 2006, The Journal of chemical physics.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

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

Benjamin G Janesko, Veronica Barone, Edward N Brothers, 2013, Journal of chemical theory and computation.

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

Edward N Brothers, Artur F Izmaylov, Gustavo E Scuseria, 2008, The Journal of chemical physics.

Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

E. Brothers, M. Castier, I. Economou, 2018, Physical chemistry chemical physics : PCCP.

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

G. Scuseria, K. Kudin, E. Brothers, 2004, The Journal of chemical physics.

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

M. Belić, E. Brothers, P. Petrović, 2017, Chemistry.

Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results.

E. Brothers, S. Zarić, M. Hall, 2023, Inorganic chemistry.

Half-Pancake Bonding in Asphaltenes

Benjamin G. Janesko, E. Brothers, 2021, Energy & Fuels.

Neutral defects in SrTiO3 studied with screened hybrid density functional theory

G. Scuseria, E. Brothers, M. J. Lucero, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

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

Gustavo E. Scuseria, Edward N. Brothers, G. Scuseria, 2006, Journal of chemical theory and computation.

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

E. Brothers, M. Hall, Haixia Li, 2014, Inorganic chemistry.

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

E. Brothers, Kazim E. Yousaf, 2010, Journal of chemical theory and computation.

Defining new limits in gas separations using modified ZIF systems.

E. Brothers, I. Economou, P. Krokidas, 2020, ACS applied materials & interfaces.

On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8.

E. Brothers, M. Castier, I. Economou, 2018, ACS applied materials & interfaces.

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

E. Brothers, M. Hall, Salvador Moncho, 2015, Journal of Molecular Modeling.

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

G. Scuseria, E. Brothers, A. Izmaylov, 2007, The journal of physical chemistry. B.

Tunable model promoters in DFT simulations of catalysts

Benjamin G Janesko, Edward N Brothers, Andrew Mahler, 2019, J. Comput. Chem..

Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

M. Belić, E. Brothers, D. Sredojević, 2018, The Journal of Physical Chemistry C.

Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

E. Brothers, I. Economou, P. Krokidas, 2019, Molecular Physics.