Search Results - "Odoh, Samuel O."

Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks by Odoh, Samuel O, Cramer, Christopher J, Truhlar, Donald G, Gagliardi, Laura

“…Odoh et al explore quantum-chemical characteriation of the properties and reactions of metal-organic frameworks. They focus on topics such as electronic…”
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Cooperative insertion of CO2 in diamine-appended metal-organic frameworks by McDonald, Thomas M., Mason, Jarad A., Kong, Xueqian, Bloch, Eric D., Gygi, David, Dani, Alessandro, Crocellà, Valentina, Giordanino, Filippo, Odoh, Samuel O., Drisdell, Walter S., Vlaisavljevich, Bess, Dzubak, Allison L., Poloni, Roberta, Schnell, Sondre K., Planas, Nora, Lee, Kyuho, Pascal, Tod, Wan, Liwen F., Prendergast, David, Neaton, Jeffrey B., Smit, Berend, Kortright, Jeffrey B., Gagliardi, Laura, Bordiga, Silvia, Reimer, Jeffrey A., Long, Jeffrey R.

“…The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented,…”
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Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes by Yang, Dong, Odoh, Samuel O, Wang, Timothy C, Farha, Omar K, Hupp, Joseph T, Cramer, Christopher J, Gagliardi, Laura, Gates, Bruce C

“…Metal–organic frameworks with Zr6 nodes, UiO-66 and NU-1000, were investigated as supports for Ir­(CO)2 and Ir­(C2H4)2 complexes. A single bonding site for the…”
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Tuning Zr6 Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts by Yang, Dong, Odoh, Samuel O, Borycz, Joshua, Wang, Timothy C, Farha, Omar K, Hupp, Joseph T, Cramer, Christopher J, Gagliardi, Laura, Gates, Bruce C

“…The Zr6 nodes of the metal–organic frameworks (MOFs) UiO-66 and UiO-67 are metal oxide clusters of atomic precision and can be used as catalyst supports. The…”
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Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex by Dandu, Naveen K, Reed, Janel A, Odoh, Samuel O

“…Efficient, low-temperature, and catalytic methane-to-methanol conversion (MMC) is of great interest, as methanol can be used as a liquid fuel and is a…”
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Harnessing redox activity for the formation of uranium tris(imido) compounds by Anderson, Nickolas H., Odoh, Samuel O., Yao, Yiyi, Williams, Ursula J., Schaefer, Brian A., Kiernicki, John J., Lewis, Andrew J., Goshert, Mitchell D., Fanwick, Phillip E., Schelter, Eric J., Walensky, Justin R., Gagliardi, Laura, Bart, Suzanne C.

“…Classically, late transition-metal organometallic compounds promote multielectron processes solely through the change in oxidation state of the metal centre…”
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Strongly coupled binuclear uranium–oxo complexes from uranyl oxo rearrangement and reductive silylation by Arnold, Polly L., Jones, Guy M., Odoh, Samuel O., Schreckenbach, Georg, Magnani, Nicola, Love, Jason B.

“…The most common motif in uranium chemistry is the d 0 f 0 uranyl ion [UO 2 ] 2+ in which the oxo groups are rigorously linear and inert. Alternative…”
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Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer by Anderson, Nickolas H, Odoh, Samuel O, Williams, Ursula J, Lewis, Andrew J, Wagner, Gregory L, Lezama Pacheco, Juan, Kozimor, Stosh A, Gagliardi, Laura, Schelter, Eric J, Bart, Suzanne C

“…The electronic structures of a series of highly reduced uranium complexes bearing the redox-active pyridine­(diimine) ligand, MesPDIMe (MesPDIMe =…”
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Preferential Location of Germanium in the UTL and IPC-2a Zeolites by Odoh, Samuel O, Deem, Michael W, Gagliardi, Laura

“…The preferential location of Ge in the double four-membered rings (D4R) of zeolite UTL has been examined with periodic density functional theory calculations…”
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Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations by Odoh, Samuel O, Bylaska, Eric J, de Jong, Wibe A

“…Car–Parrinello molecular dynamics (CPMD) simulations have been used to examine the hydration structures, coordination energetics, and the first hydrolysis…”
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Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes by Duhović, Selma, Oria, Jeremy V, Odoh, Samuel O, Schreckenbach, Georg, Batista, Enrique R, Diaconescu, Paula L

“…The electronic structure of several mono­(1,1′-diamido­ferrocene) uranium complexes (NNR)­UX2 (NNR = fc­(NR)2, fc = 1,1′-ferrocenediyl, R = SiMe3, Si t BuMe2,…”
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Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting by Curtis, Kevin, King, Corban, Odoh, Samuel O.

“…Organic materials with Inverted Singlet‐Triplet (INVEST) gaps are interesting for their potential use in photocatalytic small molecule transformations such as…”
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Copper-Oxo Active Sites for Methane C–H Activation in Zeolites: Molecular Understanding of Impact of Methane Hydroxylation on UV–Vis Spectra by Adeyiga, Olajumoke, Suleiman, Olabisi, Odoh, Samuel O

“…Here, we analyze changes in the optical spectra of activated copper-exchanged zeolites during methane activation with the Tamm–Dancoff time-dependent density…”
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Cover Feature: Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting (ChemPhysChem 23/2023) by Curtis, Kevin, King, Corban, Odoh, Samuel O.

“…The Cover Feature shows a triangulene performing solar‐driven photocatalytic splitting of water into hydrogen. The triangulene is placed onto an axe with sun…”
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Time-Dependent Density Functional Theory Study of Copper(II) Oxo Active Sites for Methane-to-Methanol Conversion in Zeolites by Curtis, Kevin, Panthi, Dipak, Odoh, Samuel O

“…Copper-exchanged zeolites are useful materials for step-wise methane-to-methanol conversion (MMC). However, methanol yields on copper-exchanged zeolites are…”
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Methane Over‐Oxidation by Extra‐Framework Copper‐Oxo Active Sites of Copper‐Exchanged Zeolites: Crucial Role of Traps for the Separated Methyl Group by Adeyiga, Olajumoke, Odoh, Samuel O.

“…Copper‐exchanged zeolites are useful for stepwise conversion of methane to methanol at moderate temperatures. This process also generates some over‐oxidation…”
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DFT Analysis of Methane C−H Activation and Over‐Oxidation by [Cu2O]2+ and [Cu2O2]2+ Sites in Zeolite Mordenite: Intra‐ versus Inter‐site Over‐Oxidation by Panthi, Dipak, Adeyiga, Olajumoke, Odoh, Samuel O.

“…Methane over‐oxidation by copper‐exchanged zeolites prevents realization of high‐yield catalytic conversion. However, there has been little description of the…”
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Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity by Suleiman, Olabisi, Adeyiga, Olajumoke, Panthi, Dipak, Odoh, Samuel O

“…There is significant interest in improving methanol yields from methane in copper-exchanged zeolites. Interestingly, zeolites with proton, H+, precursors…”
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Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs by Bao, Junwei Lucas, Odoh, Samuel O, Gagliardi, Laura, Truhlar, Donald G

“…We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond…”
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Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π‑Conjugated Molecular Wires by Smith, Christopher E, Odoh, Samuel O, Ghosh, Soumen, Gagliardi, Laura, Cramer, Christopher J, Frisbie, C. Daniel

“…Self-assembled conjugated molecular wires containing thiophene up to 6 nm in length were grown layer-by-layer using click chemistry. Reflection–absorption…”
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