HR job title
- Professor
- Contact Info
- 1 555 555 1212
Brothers, Ed Professor
Positions
- Program Chair and Professor of Chemistry, Science (Qatar), Texas A&M University at Qatar
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.
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Overview
Publications
selected publications
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academic article
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Brothers, E. N., Bengali, A. A., Scalmani, G., Janesko, B. G., Verma, P., Truhlar, D. G., & Frisch, M. J.
(2023).
Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
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Krokidas, P., Karozis, S., Moncho, S., Giannakopoulos, G., Brothers, E. N., Kainourgiakis, M. E., Economou, I. G., & Steriotis, T. A.
(2022).
Data mining for predicting gas diffusivity in zeolitic-imidazolate frameworks (ZIFs). Journal of Materials Chemistry A.
10(26), 13697-13703.
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Malenov, D. P., Veljkovi, D., Hall, M. B., Brothers, E. N., & Zari, S. D.
(2019).
Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). Physical Chemistry Chemical Physics.
21(3), 1198-1206.
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Dordevic, V., Sredojevic, D. N., Dostanic, J., Loncarevic, D., Ahrenkiel, S. P., Svrakic, N., ... Nedeljkovic, J. M.
(2019).
Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. 273, 41-49.
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Krokidas, P., Moncho, S., Brothers, E. N., Castier, M., Jeong, H., & Economou, I. G.
(2018).
On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8. ACS Applied Materials & Interfaces.
10(46), 39631-39644.
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Sredojevic, D. N., Moncho, S., Raju, R. K., Belic, M. R., & Brothers, E. N.
(2018).
Reversible Olefin Addition to Extended Lattices of a Nickel-Selenium Framework. Journal of Physical Chemistry C.
122(39), 22424-22434.
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Shibl, M. F., Moncho, S., & Brothers, E. N.
(2018).
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules. Journal of Computational Chemistry.
39(18), 1158-1167.
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Mahler, A., Janesko, B. G., Moncho, S., & Brothers, E. N.
(2018).
When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis. Journal of Chemical Physics.
148(24), 244106-244106.
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Guan, J., Zaric, S. D., Brothers, E. N., & Hall, M. B.
(2018).
Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
118(9), e25605-e25605.
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Grubb, J., Carosio, F., Vasireddy, M., Moncho, S., Brothers, E. N., & Hobbs, C. E.
(2018).
Ring opening metathesis polymerization (ROMP) and thio-bromo "click" chemistry approach toward the preparation of flame-retardant polymers. Journal of Polymer Science Part A: Polymer Chemistry.
56(6), 645-652.
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Sredojevic, D. N., Sljivancanin, Z., Brothers, E. N., & Belic, M. R.
(2018).
Formic Acid Synthesis by CO2 Hydrogenation over Single-Atom Catalysts Based on Ru and Cu Embedded in Graphene. CHEMISTRYSELECT.
3(9), 2631-2637.
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Peng, Q., Wang, Z., Zari, S. D., Brothers, E. N., & Hall, M. B.
(2018).
Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study. Journal of the American Chemical Society.
140(11), 3929-3939.
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Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E. N., Zari, S. D., Evans, M. E., ... George, M. W.
(2018).
Probing the Carbon-Hydrogen Activation of Alkanes Following Photolysis of Tp'Rh(CNR)(carbodiimide): A Computational and Time-Resolved Infrared Spectroscopic Study. Journal of the American Chemical Society.
140(5), 1842-1854.
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Krokidas, P., Moncho, S., Brothers, E. N., Castier, M., & Economou, I. G.
(2018).
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study. Physical Chemistry Chemical Physics.
20(7), 4879-4892.
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Kovac, T. S., Dzunuzovic, E. S., Dzunuzovic, J. V., Milicevic, B., Sredojevic, D. N., Brothers, E. N., & Nedeljkovic, J. M.
(2018).
Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study. Journal of the Serbian Chemical Society.
83(7-8), 899-909.
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Hlil, A. R., Balogh, J., Moncho, S., Su, H., Tuba, R., Brothers, E. N., Al-Hashimi, M., & Bazzi, H. S.
(2017).
Ring Opening Metathesis Polymerization (ROMP) of Five-to Eight-Membered Cyclic Olefins: Computational, Thermodynamic, and Experimental Approach. Journal of Polymer Science Part A: Polymer Chemistry.
55(18), 3137-3145.
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Yempally, V., Moncho, S., Hasanayn, F., Fan, W. Y., Brothers, E. N., & Bengali, A. A.
(2017).
Ancillary Ligand Effects upon the Photochemistry of Mn(bpy)(CO)3X Complexes (X = Br-, PhCC-). Inorganic Chemistry.
56(18), 11244-11253.
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Ninkovi, D. B., Moncho, S., Petrovi, P. V., Zari, S. D., Hall, M. B., & Brothers, E. N.
(2017).
Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control. Inorganic Chemistry.
56(15), 9264-9272.
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Ninkovi, D. B., Malenov, D. P., Petrovi, P. V., Brothers, E. N., Niu, S., Hall, M. B., Beli, M. R., & Zari, S. D.
(2017).
Unexpected Importance of Aromatic-Aliphatic and Aliphatic Side Chain-Backbone Interactions in the Stability of Amyloids. Chemistry - A European Journal.
23(46), 11046-11053.
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Mahler, A., Janesko, B. G., Moncho, S., & Brothers, E. N
(2017).
Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions. Journal of Chemical Physics.
146(23), 234103-234103.
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Tang, H., Brothers, E. N., & Hall, M. B
(2017).
The Distinctive Electronic Structures of Rhenium Tris(thiolate) Complexes, an Unexpected Contrast to the Valence Isoelectronic Ruthenium Tris(thiolate) Complexes. Inorganic Chemistry.
56(1), 583-593.
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Anju, R. S., Moncho, S., Brothers, E. N., Fan, W. Y., Madrahimov, S. T., & Bengali, A. A.
(2017).
Detection of an unusual intermediate in the photolysis of an iron tricarbonyl complex. Journal of Organometallic Chemistry.
851, 189-193.
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Stankovic, I. M., Bozinovski, D. M., Brothers, E. N., Belic, M. R., Hall, M. B., & Zaric, S. D.
(2017).
Interactions of Aromatic Residues in Amyloids: A Survey of Protein Data Bank Crystallographic Data. Crystal Growth and Design.
17(12), 6353-6362.
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Patra, D., Lee, J., Lee, J., Sredojevic, D. N., White, A., Bazzi, H. S., ... Al-Hashimi, M.
(2017).
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). Journal of Materials Chemistry C.
5(9), 2247-2258.
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Raju, R. K., Sredojevic, D. N., Moncho, S., & Brothers, E. N
(2016).
Nickel Bis(diselenolene) as a Catalyst for Olefin Purification. Inorganic Chemistry.
55(20), 10182-10191.
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Quesnel, J. S., Moncho, S., Ylijoki, K., Torres, G. M., Brothers, E. N., Bengali, A. A., & Arndtsen, B. A.
(2016).
Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination. Chemistry - A European Journal.
22(42), 15107-15118.
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Raju, R. K., Bengali, A. A., & Brothers, E. N.
(2016).
A unified set of experimental organometallic data used to evaluate modern theoretical methods. Dalton Transactions.
45(35), 13766-13778.
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Ninkovi, D. B., Vojislavljevi-Vasilev, D. Z., Medakovi, V. B., Hall, M. B., Brothers, E. N., & Zari, S. D.
(2016).
Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer. Physical Chemistry Chemical Physics.
18(37), 25791-25795.
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Sredojevic, D. N., Raju, R. K., Moncho, S., & Brothers, E. N
(2016).
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
120(38), 7561-7568.
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Blank, J. H., Moncho, S., Lunsford, A. M., Brothers, E. N., Darensbourg, M. Y., & Bengali, A. A.
(2016).
Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex. Chemistry - A European Journal.
22(36), 12752-12760.
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Ninkovic, D. B., Moncho, S., Petrovic, P. V., Zaric, S. D., Hall, M. B., & Brothers, E. N.
(2016).
Carbon-hydrogen bond activation by a titanium neopentylidene complex. Journal of Coordination Chemistry.
69(11-13), 1759-1768.
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Hlil, A. R., Moncho, S., Tuba, R., Elsaid, K., Szarka, G., Brothers, E. N., ... Bazzi, H. S.
(2016).
Synthesis and catalytic activity of supported acenaphthoimidazolylidene N-heterocyclic carbene ruthenium complex for ring closing metathesis (RCM) and ring opening metathesis polymerization (ROMP). Journal of Catalysis.
344, 100-107.
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Sredojevi, D. N., Petrovi, P. V., Janji, G. V., Brothers, E. N., Hall, M. B., & Zari, S. D.
(2016).
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions. Journal of Molecular Modeling.
22(1), 30-9.
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Krokidas, P., Castier, M., Moncho, S., Sredojevic, D. N., Brothers, E. N., Kwon, H. T., ... Economou, I. G.
(2016).
ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations. Journal of Physical Chemistry C.
120(15), 8116-8124.
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Lunsford, A. M., Blank, J. H., Moncho, S., Haas, S. C., Muhammad, S., Brothers, E. N., Darensbourg, M. Y., & Bengali, A. A.
(2016).
Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes. Inorganic Chemistry.
55(2), 964-973.
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Determan, J. J., Moncho, S., Brothers, E. N., & Janesko, B. G.
(2015).
Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
115(24), 1718-1725.
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Krokidas, P., Castier, M., Moncho, S., Brothers, E., & Economou, I. G.
(2015).
Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8. Journal of Physical Chemistry C.
119(48), 27028-27037.
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Moncho, S., Brothers, E. N., & Hall, M. B.
(2015).
Addition of ethylene to a -conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. Journal of Molecular Modeling.
21(5), 107.
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Yempally, V., Moncho, S., Muhammad, S., Brothers, E. N., Arndtsen, B. A., & Bengali, A. A.
(2014).
Oxidative Addition of Haloalkanes to Metal Centers: A Mechanistic Investigation. Organometallics.
33(13), 3591-3595.
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Muhammad, S., Moncho, S., Brothers, E. N., & Bengali, A. A.
(2014).
Dehydrogenation of a tertiary amine-borane by a rhenium complex. Chemical Communications.
50(44), 5874-5877.
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Yempally, V., Kyran, S. J., Raju, R. K., Fan, W. Y., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2014).
Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand. Inorganic Chemistry.
53(8), 4081-4088.
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Li, H., Brothers, E. N., & Hall, M. B.
(2014).
Computational exploration of alternative catalysts for olefin purification: cobalt and copper analogues inspired by nickel bis(dithiolene) electrocatalysis. Inorganic Chemistry.
53(18), 9679-9691.
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Determan, J. J., Moncho, S., Brothers, E. N., & Janesko, B. G.
(2014).
Simulating Gold's Structure-Dependent Reactivity: Nonlocal Density Functional Theory Studies of Hydrogen Activation by Gold Clusters, Nanowires, and Surfaces. Journal of Physical Chemistry C.
118(29), 15693-15704.
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Dang, L. i., Ni, S. F., Hall, M. B., & Brothers, E. N.
(2014).
Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): a theoretical study. Inorganic Chemistry.
53(18), 9692-9702.
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El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.
(2013).
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3. Physical review B (PRB).
88(21), 214102.
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Janesko, B. G., Barone, V., & Brothers, E. N
(2013).
Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms. Journal of Chemical Theory and Computation.
9(11), 4853-4859.
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Muhammad, S., Moncho, S., Li, B. o., Kyran, S. J., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2013).
Light-enhanced displacement of methyl acrylate from iron carbonyl: investigation of the reactive intermediate via rapid-scan Fourier transform infrared and computational studies. Inorganic Chemistry.
52(21), 12655-12660.
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Shibl, M. F., Dang, L. i., Raju, R. K., Hall, M. B., & Brothers, E. N.
(2013).
A mechanism for the addition of ethylene to nickel bis-dithiolene. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY.
113(11), 1621-1625.
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Sohail, M., Moncho, S., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2013).
Estimating the strength of the M-H-B interaction: a kinetic approach. Dalton Transactions.
42(19), 6720-6723.
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Dang, L. i., Shibl, M. F., Yang, X., Harrison, D. J., Alak, A., Lough, A. J., ... Hall, M. B.
(2013).
Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: the reaction mechanism involves reduced, dimetallic intermediates. Inorganic Chemistry.
52(7), 3711-3723.
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El-Mellouhi, F., Brothers, E. N., Lucero, M. J., Bulik, I. W., & Scuseria, G. E.
(2013).
Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional. Physical review B (PRB).
87(3), 035107.
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Moncho, S., Brothers, E. N., & Janesko, B. G.
(2013).
A Benchmark Study of H-2 Activation by Au-3 and Ag-3 Clusters. Journal of Physical Chemistry C.
117(15), 7487-7496.
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El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.
(2013).
Neutral defects in SrTiO3 studied with screened hybrid density functional theory. Journal of Physics: Condensed Matter.
25(13), 135501-135501.
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Tuba, R., Brothers, E. N., Reibenspies, J. H., Bazzi, H. S., & Gladysz, J. A.
(2012).
Crystal structure and computational investigation of an analogue of Grubbs' second generation catalyst with a fluorous phosphine. Inorganic Chemistry.
51(18), 9943-9949.
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Muhammad, S., Moncho, S., Brothers, E. N., Darensbourg, M. Y., Darensbourg, D. J., & Bengali, A. A.
(2012).
Time resolved infrared spectroscopy: kinetic studies of weakly binding ligands in an iron-iron hydrogenase model compound. Inorganic Chemistry.
51(13), 7362-7369.
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Dang, L. i., Shibl, M. F., Yang, X., Alak, A., Harrison, D. J., Fekl, U., Brothers, E. N., & Hall, M. B.
(2012).
The mechanism of alkene addition to a nickel bis(dithiolene) complex: the role of the reduced metal complex. Journal of the American Chemical Society.
134(10), 4481-4484.
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Sniatynsky, R., Janesko, B. G., El-Mellouhi, F., & Brothers, E. N.
(2012).
Application of Screened Hybrid Density Functional Theory to Ammonia Decomposition on Silicon. Journal of Physical Chemistry C.
116(50), 26396-26404.
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Muhammad, S., Yempally, V., Anas, M., Moncho, S., Kyran, S. J., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2012).
Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation. Inorganic Chemistry.
51(23), 13041-13049.
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Muhammad, S., Yempally, V., Anas, M., Moncho, S., Kyran, S. J., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2012).
Mechanism of CO displacement from an unusually labile rhenium complex: an experimental and theoretical investigation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
51(23), 13041-13049.
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Muhammad, S., Kyran, S. J., Raju, R. K., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2012).
Time-Resolved Infrared Spectroscopy Studies of Olefin Binding in Photogeneratecl CpRu(CO)X (X = Cl, I) Transients. Organometallics.
31(10), 3972-3979.
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Dang, L. i., Yang, X., Zhou, J., Brothers, E. N., & Hall, M. B.
(2012).
Computational studies on ethylene addition to nickel bis(dithiolene). The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
116(1), 476-482.
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El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.
(2011).
Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory (vol 84, 115122, 2011). Physical Review B: Condensed Matter and Materials Physics.
84(19), 199907.
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El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.
(2011).
Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory. Physical review B (PRB).
84(11), 115122.
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Yousaf, K. E., & Brothers, E. N
(2010).
Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids. Journal of Chemical Theory and Computation.
6(3), 864-872.
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Swennenhuis, B., Cieslinski, G. B., Brothers, E. N., & Bengali, A. A.
(2010).
Reactivity of the M-(eta(2)-alkyne) bond [M = Cr, W]: A kinetic and DFT study. Journal of Organometallic Chemistry.
695(6), 891-897.
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Andreatta, J. R., Cieslinski, G. B., Batool, M., Sun, X., George, M. W., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2009).
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. Inorganic Chemistry.
48(16), 7787-7793.
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Andreatta, J. R., Cieslinski, G. B., Batool, M., Sun, X., George, M. W., Brothers, E. N., Darensbourg, D. J., & Bengali, A. A.
(2009).
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. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
48(16), 7787-7793.
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Brothers, E. N., & Scuseria, G. E.
(2008).
Enhanced enthalpies of formation from density functional theory through molecular reference states. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
112(51), 13706-13711.
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Brothers, E. N., Izmaylov, A. F., Normand, J. O., Barone, V., & Scuseria, G. E.
(2008).
Accurate solid-state band gaps via screened hybrid electronic structure calculations. Journal of Chemical Physics.
129(1), 011102-011102.
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Brothers, E. N., Izmaylov, A. F., Scuseria, G. E., & Kudin, K. N.
(2008).
Analytically calculated polarizability of carbon nanotubes: Single wall, coaxial, and bundled systems. Journal of Physical Chemistry C.
112(5), 1396-1400.
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Brothers, E. N., Izmaylov, A. F., Rusakov, A. A., & Scuseria, G. E.
(2007).
On calculating a polymer's enthalpy of formation with quantum chemical methods. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
111(50), 13869-13872.
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Izmaylov, A. F., Brothers, E. N., & Scuseria, G. E.
(2006).
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. Journal of Chemical Physics.
125(22), 224105-224105.
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Brothers, E. N., & Scuseria, G. E.
(2006).
Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry. Journal of Chemical Theory and Computation.
2(4), 1045-1049.
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Brothers, E. N., Scuseria, G. E., & Kudin, K. N.
(2006).
Longitudinal polarizability of carbon nanotubes. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
110(26), 12860-12864.
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Brothers, E. N., Scuseria, G. E., & Kudin, K. N.
(2006).
Coaxial carbon nanotubes as shielded nanowires. Journal of Chemical Physics.
124(4), 041101-041101.
-
Brothers, E. N., Kudin, K. N., Scuseria, G. E., & Bauschlicher, C. W.
(2005).
Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study. Physical Review B: Condensed Matter and Materials Physics.
72(3), 033402.
-
Park, H., Brothers, E. N., & Merz, K. M.
(2005).
Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-beta-lactamase CcrA from Bacteroides fragilis. Journal of the American Chemical Society.
127(12), 4232-4241.
-
Riley, K. E., Brothers, E. N., Ayers, K. B., & Merz, K. M.
(2005).
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional. Journal of Chemical Theory and Computation.
1(4), 546-553.
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Brothers, E. N., Suarez, D., Deerfield, D. W., & Merz, K. M.
(2004).
PM3-compatible zinc parameters optimized for metalloenzyme active sites. Journal of Computational Chemistry.
25(14), 1677-1692.
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Yazyev, O. V., Brothers, E. N., Kudin, K. N., & Scuseria, G. E.
(2004).
A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems. Journal of Chemical Physics.
121(6), 2466-2470.
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Wang, B., Brothers, E. N., van der Vaart, A., & Merz, K. M.
(2004).
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: a divide-and-conquer approach. Journal of Chemical Physics.
120(24), 11392-11400.
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Brothers, E. N., & Merz, K. M.
(2004).
Performance of density functionals with small split valence basis sets. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
108(15), 2904-2911.
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Brothers, E. N., & Merz, K. M.
(2002).
Sodium parameters for AM1 and PM3 optimized using a modified genetic algorithm. The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter.
106(10), 2779-2785.
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Surez, D., Brothers, E. N., & Merz, K. M.
(2002).
Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis. Biochemistry.
41(21), 6615-6630.
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Brothers, E. N., Bengali, A. A., Scalmani, G., Janesko, B. G., Verma, P., Truhlar, D. G., & Frisch, M. J.
(2023).
Comparing Density Functional Theory Metal-Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory.
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conference paper
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Kwon, H. T., Krokidas, P., Castier, M., Economou, I. G., Escriva, S. M., Sredojevic, D., Brothers, E., & Jeong, H. K.
(2015).
Heteroepitaxially-grown zeolitic imidazolate framework membranes with unprecedented propylene/propane separation performance. 1003-1004.
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Sohail, M., Moncho, S., Brothers, E. N., Bengali, A. A., Li, B. o., Kyran, S. J., & Darensbourg, D.
(2014).
Light enhanced displacement of methylacrylate from iron carbonyl: Investigation of the reactive intermediate via rapid-scan FTIR and computational studies. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
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Brothers, E. N
(2013).
Using energy surfaces to investigate the limitations of reaction barrier benchmarks done with fixed geometries. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
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Hall, M. B., Dang, L. i., Shibl, M. F., Yang, X., Alak, A., Harrison, D. J., ... Zhou, J.
(2012).
Mechanism of the reaction of nickel bis(dithiolenes) with alkenes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
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Brothers, E. N
(2012).
Reactions of ethylene with dithiolene, nickel (bis)sithiolene, and related compounds, studied with density functional theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.
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Kwon, H. T., Krokidas, P., Castier, M., Economou, I. G., Escriva, S. M., Sredojevic, D., Brothers, E., & Jeong, H. K.
(2015).
Heteroepitaxially-grown zeolitic imidazolate framework membranes with unprecedented propylene/propane separation performance. 1003-1004.
Research
principal investigator on
- Graphene Carbocatalysts for the Electrocatalytic Reduction of CO2 to Fuels awarded by Qatar Foundation - (Doha, Qatar) 2019 - 2022
- Accurately predicting the activity and selectivity of heterogeneous catalysts for converting natural gas to liquid transportation fuels awarded by Qatar National Research Fund - (Doha, Qatar) 2015 - 2019
- Computational Investigation of Carbon-Hydrogen Bond Activation awarded by Qatar National Research Fund - (Doha, Qatar) 2015 - 2018
- Rajesh Raju - Postdoctoral Research awarded by Qatar National Research Fund - (Doha, Qatar) 2015 - 2017
Teaching
teaching activities
- CHEM107 Gen Chem For Engineers Instructor
- CHEM117 Gen Chem For Engr Lab Instructor
- CHEM316 Quantitative Analysis Instructor
- CHEM318 Quant Analysis Lab Instructor
- CHEM322 Physical Chemistry Instructor
Background
education and training
- Ph.D. in Chemistry, Pennsylvania State University - (State College, Pennsylvania, United States) 2003
- B.S. in Chemistry, Rochester Institute of Technology - (Rochester, New York, United States) 1997
awards and honors
Contact
first name
- Ed
has last name
- Brothers
mailing address
-
Texas A&M University
Qatar Campus
4251 TAMUQ
College Station, TX 77843-4251
USA
Other
- ed.brothers@qatar.tamu.edu