# positions[].label
Program Chair and Professor of Chemistry

# overview
Ed Brothers is an associate professor and the Science Program Chair whose research interests center on developing a practical quantum chemistry. To this end his work is primarily developing new and fast methods in density functional theory, as well as applying methods like this to molecular reaction barriers and solid band gaps.

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0307 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
0307 Theoretical And Computational Chemistry

# educationAndTraining[].organization.label
Rochester Institute of Technology - (Rochester, New York, United States)

# educationAndTraining[].organization.label
Pennsylvania State University - (State College, Pennsylvania, United States)

# awardsAndHonors[].label
Research Excellence for Early Career Faculty Award

# publications[].label
Data mining for predicting gas diffusivity in zeolitic-imidazolate frameworks (ZIFs)

# publications[].label
Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm

# publications[].label
Computational studies on ethylene addition to nickel bis(dithiolene).

# publications[].label
Ring opening metathesis polymerization (ROMP) and thio-bromo "click" chemistry approach toward the preparation of flame-retardant polymers

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

# publications[].label
Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional

# publications[].label
Performance of density functionals with small split valence basis sets

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

# publications[].label
Mechanism of the reaction of nickel bis(dithiolenes) with alkenes

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

# publications[].label
Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids.

# publications[].label
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional.

# publications[].label
Oxidative Addition of Haloalkanes to Metal Centers: A Mechanistic Investigation

# publications[].label
Accurate solid-state band gaps via screened hybrid electronic structure calculations.

# publications[].label
Reversible Olefin Addition to Extended Lattices of a Nickel-Selenium Framework

# publications[].label
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: a divide-and-conquer approach.

# publications[].label
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms.

# publications[].label
A unified set of experimental organometallic data used to evaluate modern theoretical methods.

# publications[].label
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer.

# publications[].label
Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory (vol 84, 115122, 2011)

# publications[].label
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.

# publications[].label
ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

# publications[].label
Mechanism of CO displacement from an unusually labile rhenium complex: an experimental and theoretical investigation.

# publications[].label
Neutral defects in SrTiO3 studied with screened hybrid density functional theory.

# publications[].label
Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study

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

# publications[].label
Detection of an unusual intermediate in the photolysis of an iron tricarbonyl complex

# publications[].label
A mechanism for the addition of ethylene to nickel bis-dithiolene

# publications[].label
Reactivity of the M-(eta(2)-alkyne) bond [M = Cr, W]: A kinetic and DFT study

# publications[].label
Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control.

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

# publications[].label
Coaxial carbon nanotubes as shielded nanowires.

# publications[].label
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules.

# publications[].label
A Benchmark Study of H-2 Activation by Au-3 and Ag-3 Clusters

# publications[].label
Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.

# publications[].label
Addition of ethylene to a -conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation.

# publications[].label
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.

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

# publications[].label
Simulating Gold's Structure-Dependent Reactivity: Nonlocal Density Functional Theory Studies of Hydrogen Activation by Gold Clusters, Nanowires, and Surfaces

# publications[].label
Synthesis and catalytic activity of supported acenaphthoimidazolylidene N-heterocyclic carbene ruthenium complex for ring closing metathesis (RCM) and ring opening metathesis polymerization (ROMP)

# publications[].label
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.

# publications[].label
Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex.

# publications[].label
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

# publications[].label
Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation

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

# publications[].label
Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data

# publications[].label
On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8.

# publications[].label
Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes

# publications[].label
Analytically calculated polarizability of carbon nanotubes: Single wall, coaxial, and bundled systems

# publications[].label
Dehydrogenation of a tertiary amine-borane by a rhenium complex.

# publications[].label
Time-Resolved Infrared Spectroscopy Studies of Olefin Binding in Photogeneratecl CpRu(CO)X (X = Cl, I) Transients

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

# publications[].label
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3

# publications[].label
Enhanced enthalpies of formation from density functional theory through molecular reference states.

# publications[].label
Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study

# publications[].label
Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation.

# publications[].label
Formic Acid Synthesis by CO2 Hydrogenation over Single-Atom Catalysts Based on Ru and Cu Embedded in Graphene

# publications[].label
Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

# publications[].label
Application of Screened Hybrid Density Functional Theory to Ammonia Decomposition on Silicon

# publications[].label
Longitudinal polarizability of carbon nanotubes.

# publications[].label
Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene).

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

# publications[].label
Reactions of ethylene with dithiolene, nickel (bis)sithiolene, and related compounds, studied with density functional theory

# publications[].label
Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis.

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

# publications[].label
Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory

# publications[].label
Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

# publications[].label
Estimating the strength of the M-H-B interaction: a kinetic approach.

# publications[].label
Time resolved infrared spectroscopy: kinetic studies of weakly binding ligands in an iron-iron hydrogenase model compound.

# publications[].label
Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids.

# publications[].label
Using energy surfaces to investigate the limitations of reaction barrier benchmarks done with fixed geometries

# publications[].label
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

# publications[].label
Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study

# publications[].label
A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems.

# publications[].label
Ring Opening Metathesis Polymerization (ROMP) of Five-to Eight-Membered Cyclic Olefins: Computational, Thermodynamic, and Experimental Approach

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

# publications[].label
Light enhanced displacement of methylacrylate from iron carbonyl: Investigation of the reactive intermediate via rapid-scan FTIR and computational studies

# publications[].label
Carbon-hydrogen bond activation by a titanium neopentylidene complex

# publications[].label
Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry.

# publications[].label
Synthesis of low band gap polymers based on pyrrolo[3,2-d:4,5-d ']bisthiazole (PBTz) and thienylenevinylene (TV) for organic thin-film transistors (OTFTs)

# publications[].label
The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex.

# publications[].label
PM3-compatible zinc parameters optimized for metalloenzyme active sites.

# publications[].label
Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand.

# publications[].label
On calculating a polymer's enthalpy of formation with quantum chemical methods.

# publications[].label
Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes.

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

# publications[].label
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions.

# publications[].label
Crystal structure and computational investigation of an analogue of Grubbs' second generation catalyst with a fluorous phosphine.

# researcherOn[].label
Accurately predicting the activity and selectivity of heterogeneous catalysts for converting natural gas to liquid transportation fuels

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].awardedBy.label
Qatar National Research Fund - (Doha, Qatar)

# researcherOn[].label
Graphene Carbocatalysts for the Electrocatalytic Reduction of CO2 to Fuels

# streetAddress
Texas A&M University; Qatar Campus; 4251 TAMUQ