Syntheses, Thermal Reactivities, and Computational Studies of Aryl-Fused Quinoxalenediynes: Effect of Extended Benzannelation on Bergman Cyclization Energetics von Spence, John D, Rios, Andro C, Frost, Megan A, McCutcheon, Claire M, Cox, Christopher D, Chavez, Sonia, Fernandez, Ramiro, Gherman, Benjamin F

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Dioxygen Activation in Methane Monooxygenase:  A Theoretical Study von Gherman, Benjamin F, Baik, Mu-Hyun, Lippard, Stephen J, Friesner, Richard A

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PdnCO (n = 1,2):  Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling von SCHULTZ, Nathan E., GHERMAN, Benjamin F., CRAMER, Christopher J., TRUHLAR, Donald G.

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Syntheses and Reactivity of Naphthalenyl-Substituted Arenediynes von Korovina, Nadezhda V, Chang, Michael L, Nguyen, Trang T, Fernandez, Ramiro, Walker, Heather J, Olmstead, Marilyn M, Gherman, Benjamin F, Spence, John D

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Hydroxylation of Methane by Non-Heme Diiron Enzymes:  Molecular Orbital Analysis of C−H Bond Activation by Reactive Intermediate Q von Baik, Mu-Hyun, Gherman, Benjamin F, Friesner, Richard A, Lippard, Stephen J

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Activation of the C−H Bond of Methane by Intermediate Q of Methane Monooxygenase:  A Theoretical Study von Gherman, Benjamin F, Dunietz, Barry D, Whittington, Douglas A, Lippard, Stephen J, Friesner, Richard A

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Dynamics of Alkane Hydroxylation at the Non-Heme Diiron Center in Methane Monooxygenase von Guallar, Victor, Gherman, Benjamin F, Miller, William H, Lippard, Stephen J, Friesner, Richard A

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Effect of Extended Benzannelation Orientation on Bergman and Related Cyclizations of Isomeric Quinoxalenediynes von Valenzuela, Stephanie A, Cortés, Alondra J, Tippins, Zakery J. E, Daly, Morgan H, Keel, Terell E, Gherman, Benjamin F, Spence, John D

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Dioxygen Activation at a Single Copper Site:  Structure, Bonding, and Mechanism of Formation of 1:1 Cu−O2 Adducts von Aboelella, Nermeen W, Kryatov, Sergey V, Gherman, Benjamin F, Brennessel, William W, Young, Victor G, Sarangi, Ritimukta, Rybak-Akimova, Elena V, Hodgson, Keith O, Hedman, Britt, Solomon, Edward I, Cramer, Christopher J, Tolman, William B

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Characterization of a 1:1 Cu−O2 Adduct Supported by an Anilido Imine Ligand von Reynolds, Anne M, Gherman, Benjamin F, Cramer, Christopher J, Tolman, William B

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Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase von Fell, Jason S., Steele, Darren M., Hatcher, Tommy C., Gherman, Benjamin F.

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Effects of Thioether Substituents on the O2 Reactivity of β-Diketiminate−Cu(I) Complexes:  Probing the Role of the Methionine Ligand in Copper Monooxygenases von Aboelella, Nermeen W, Gherman, Benjamin F, Hill, Lyndal M. R, York, John T, Holm, Nicole, Young, Victor G, Cramer, Christopher J, Tolman, William B

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Characterization of the structure and reactivity of monocopper–oxygen complexes supported by β‐diketiminate and anilido‐imine ligands von Gherman, Benjamin F., Tolman, William B., Cramer, Christopher J.

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Prediction of reduction potentials from calculated electron affinities for metal-salen compounds von Bateni, Sarah B, England, Kellie R, Galatti, Anthony T, Kaur, Handeep, Mendiola, Victor A, Mitchell, Alexander R, Vu, Michael H, Gherman, Benjamin F, Miranda, James A

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Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) versus in a Class C β-Lactamase von Gherman, Benjamin F, Goldberg, Shalom D, Cornish, Virginia W, Friesner, Richard A

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Benzylic Cations with Triplet Ground States:  Computational Studies of Aryl Carbenium Ions, Silylenium Ions, Nitrenium Ions, and Oxenium Ions Substituted with Meta π Donors von Winter, Arthur H, Falvey, Daniel E, Cramer, Christopher J, Gherman, Benjamin F

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Substrate Hydroxylation in Methane Monooxygenase:  Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics Techniques von Gherman, Benjamin F, Lippard, Stephen J, Friesner, Richard A

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Synthesis of zinc and cadmium O-alkyl thiocarbonate and dithiocarbonate complexes and a cationic zinc hydrosulfide complex von Spiropulos, Nicholas G., Standley, Eric A., Shaw, Ian R., Ingalls, Benjamin L., Diebels, Bryan, Krawczyk, Sylvanna V., Gherman, Benjamin F., Arif, Atta M., Brown, Eric C.

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Electronic tuning of beta-diketiminate ligands with fluorinated substituents: effects on the O2-reactivity of mononuclear Cu(I) complexes von Hill, Lyndal M R, Gherman, Benjamin F, Aboelella, Nermeen W, Cramer, Christopher J, Tolman, William B

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Models for dioxygen activation by the CuB site of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase von Gherman, Benjamin F, Heppner, David E, Tolman, William B, Cramer, Christopher J

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