Publications

SUBMITTED MANUSCRIPTS

C. King, G. Odonkor, K. Curtis and S. O. Odoh. Computational modification of a biomimetic small-molecule mono-mu-oxo dicopper(II) complex to achieve methane to methanol oxidation. to be submitted 2024
T. Akter, C. M. Kuster, Q. A. Padovan, S.O. Odoh and C. J. Barile. Highly Selective Electroreduction of Carbon Dioxide using Defect-driven Catalysis. submitted 03/04/2024
C. Filbin, M. H. Haque, C. K. Locke, C. J. Mallon, K. Curtis, K. E. Osho, N. B. Borotto, M. J. Tucker, S.O. Odoh and Y. Yang. Reversible photochromic complex of SO3 and 4,4'-disubstituted 2,2'-bipyridine. ChemPhysChem , submitted 01/31/2024
K. Curtis and S. O. Odoh. Machine learning corrected simplified time-dependent DFT for INVEST systems of interest for entirely solar-driven photocatalytic water splitting. J. Chem. Phys., submitted 02/20/2024
C. Júnior, Z. D. Ledvina, M. D. Leonard, S. O. Odoh, C. D. Dodson and C. S. Jeffrey*. Isolation of new neolignans and an unusual meroterpenoid from Piper cabagranum, Frontiers of Natural Products, accepted. 2023
[COVER FEATURE] K. Curtis, C. King and S. O. Odoh. Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting. ChemPhysChem, 2023, https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202300556

K. Curtis, Y. Yang and S. O. Odoh. Complexes of SO3 with Pyridine and Bipyridine: Quantum-Mechanical Methods for Interactions and Spectroscopy, ChemistrySelect 2023, accepted
K. Curtis, O. Adeyiga, O. Suleiman and S. O. Odoh. Building on the Strengths of a Double-Hybrid Density Functional for Excitation Energies and Inverted Singlet-Triplet Energy Gaps, J. Chem. Phys. , 2023, https://aip.scitation.org/doi/pdf/10.1063/5.0133727
P. Mondol, D. Panthi, A. J. Albarran, S. O. Odoh, and C. J. Barile. Membrane-modified electrocatalysts for nitrate reduction to ammonia with high faradaic efficiency, J. Mater. Chem. A , 2022, https://pubs.rsc.org/en/content/articlehtml/2022/ta/d2ta06938e
B. Walls, O. Suleiman, C. Arambula, A. Hall, F. Boumelhem, O. Adeyiga, J. Koh, S.O. Odoh and Z. R. Woydziak. Improving the Brightness of Pyronin Fluorophore Systems through Quantum-Mechanical Predictions, J. Phys. Chem. Lett., https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02287 2022
[Cover Feature Article] O. Adeyiga, D. Panthi, and S. O. Odoh. Methane C-H activation and over-oxidation by [Cu2O2]2+ sites in zeolite mordenite: DFT analysis of intra-site over-oxidation. ChemPhysChem 2021, 10.1002/cphc.202100580
O. Adeyiga, D. Panthi, and S. O. Odoh. Heterometallic [Cu-O-M]2+ active sites for methane C-H activation in zeolites: stability, reactivity, formation mechanism and relationship to other active sites. Cat. Sci. Technol. 2021, 10.1039/D1CY00687H.
O. Suleiman, O. Adeyiga and S. O. Odoh. Copper oxo active sites for methane C-H activation in zeolites: Molecular understanding of impact of methane hydroxylation on UV-Vis spectra. Inorg. Chem., 2021, 10.1021/acs.inorgchem.0c03510.
O. Adeyiga and S. O. Odoh. Methane over-oxidation by extra-framework copper-oxo active sites of copper-exchanged zeolites: Crucial role of traps for the separated methyl group. ChemPhysChem, 2021, accepted : 10.1002/cphc.202100103.
O. Suleiman, D. Panthi, O. Adeyiga, and S. O. Odoh. Methane C-H activation by [Cu2O]2+ and [Cu3O3]2+ in copper-exchanged zeolites: Computational analysis of redox chemistry and X-ray absorption spectroscopy. Inorg. Chem. 2021, 60, 6218.
O. Suleiman, O. Adeyiga, D. Panthi and S. O. Odoh. Copper-Oxo Active Sites in the 8MR of Zeolite Mordenite: DFT Investigation of the Impact of Acid Sites on Methanol Yield and Selectivity. J. Phys. Chem. C, 2021, 125, 6684.
K. Curtis, D. Panthi and S. O. Odoh. A time-dependent DFT study of copper (II) oxo active sites for methane-to-methanol conversion in zeolites. Inorg. Chem., Inorg. Chem. 2021, 60, 1149.
O. Adeyiga, D. Panthi, O. Suleiman, D. Stetler, R. W. Long and S. O. Odoh. Activating water and hydrogen by uranium and trans-uranium complexes: Trends in ligand-modified actinide species for small-molecule activation using DFT, Inorg. Chem. 2020, 59, 3102.
F. Chalyavi, O. Adeyiga, J. M. Weiner, J. N. Monzy, A. J. Schmitz, J. K. Nguyen, E. E. Fenlon, S. H. Brewer, S. O. Odoh and M. J. Tucker, 2D-IR studies of NCN as a spectroscopic reporter of dynamics in biomolecules: Uncovering the origin of mysterious peaks. J. Chem. Phys., 2019, 152, 074201.
N. Benson, O. Suleiman, S. O. Odoh, and Z. R. Woydziak, Pyrazole, imidazole, and isoindolone dipyrrinone analogues: pH-dependent fluorophores that red-shift emission frequencies in a basic solution. J. Org. Chem., 2019, 151, 134102.
O. Adeyiga, O. Suleiman, N. K. Dandu and S. O. Odoh, Ground-state actinide chemistry with scalar-relativistic multiconfiguration pair-density functional theory. J. Chem. Phys., 2019, 151, 134102.
D. Panthi, O. Adeyiga, N. K. Dandu and S. O. Odoh, Nitrogen reduction by multimetallic trans-uranium actinide complexes: A theoretical comparison of Np and Pu to U. Inorg. Chem., 2019, 58, 6731.
N. K. Dandu, O. Adeyiga, D. Panthi and S. O. Odoh. Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites. J. Comput. Chem., 2018, 39, 2667.
N. K. Dandu, J. A. Reed and S. O. Odoh. Performance of density functional theory for predicting methane-to-methanol conversion by a tri-copper complex. J. Phys. Chem. C, 2018, 122, 1024.
J. L Bao, S. O. Odoh, L. Gagliardi and D. G. Truhlar. “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.” J. Chem. Theory Comput., 2017, 13, 616.
K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer and L. Gagliardi. “What is the preferred conformation of phosphatidylserine–copper(II) complexes? A combined theoretical and experimental investigation.” J. Phys. Chem. B, 2016, 120, 12883.
D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer and D. Frisbie. “Charge transport in 4 nm molecular wires with interrupted conjugation: combined experimental and computational evidence for thermally assisted polaron tunneling.” ACS Nano, 2016, 10, 4372.
S. O. Odoh, J. Shamblin, C. A Colla, S. Hickam, H. L. Lobeck, R. A. K Lopez, T. Olds, J.E.S Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, P. C. Burns. “Structure and reactivity of X-ray amorphous uranyl peroxide, U2O7”. Inorg. Chem, 2016, 55, 3541.
S. O. Odoh, G. L. Manni, R. K. Carlson, D. G. Truhlar and L. Gagliardi. “The separated-pair approximation and separated-pair pair-density functional theory.” Chem. Sci., 2016, 7, 2399.
C. E. Smith, S. O. Odoh, S. Ghosh, C. J. Cramer, L. Gagliardi and D. Frisbie. “Step-wise synthesis and length dependent charge transport of thiophene containing molecular wires up to 7 nm in length.” J. Am. Chem. Soc., 2015, 137, 15732.
D. Yang, S. O. Odoh, J. Borycz, T. Wang, O. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi and B. Gates. “Tuning Zr6 Metal-Organic Framework (MOF) nodes as catalysts supports: site densities and electron-donor properties influence molecular iridium complexes as ethylene conversion catalysts.” ACS Catal., 2015, 6, 235.
R. Carlson, S. O. Odoh, S. Tereniak, C. Lu and L. Gagliardi. “Can multiconfigurational self-consistent field theory and density functional theory correctly predict the ground state of metal-metal bonded complexes?” J. Chem. Theory Comput., 2015, 11, 4093.
D. Yang, S. O. Odoh, T. Wang, O. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi and B. Gates. “Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes.” J. Am. Chem. Soc., 2015, 137, 7391.
W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. D. Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. Neaton, D. Prendergast and J. B. Kortright. “Isolating the adsorption mechanism for CO2 capture in diamine-appended metal organic frameworks using measured and simulated X-ray spectroscopy.” Phys. Chem. Chem. Phys., 2015, 17, 21448.
B. Vlaisavljevich¶, S. O. Odoh, S. K. Schnell, A. L. Dzubak, N. Planas, L. Kyuho, J. Neaton, L. “Gagliardi and B. Smit. CO2 induced phase transitions in diamine-appended metal organic frameworks.” Chem. Sci., 2015, 6, 5177.
N. H. Anderson, S. O. Odoh, U. Williams, A. Lewis, G. Wagner, P, Lezama, S. Kozimor, L. Gagliardi, E. J. Schelter and S. C. Bart. “Investigation of the electronic ground states for a reduced pyridine(diimine) uranium series: Evidence for a ligand tetraanion stabilized by a uranium dimer.” J. Am. Chem. Soc., 2015, 137, 4690.
S. O. Odoh, C. J. Cramer, D. G. Truhlar and L. Gagliardi. “Electronic structure calculations on metal-organic frameworks.” Chem. Rev., 2015, 115, 6051.
T. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. S. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, R. Poloni, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer and J. R. Long. “Cooperative insertion of CO2 in diamine-appended metal-organic frameworks.” Nature, 2015, 519, 303.
S. O. Odoh, G. D. Bondarevsky, J. Karpus, R. Spezia, Q. Cui, H. Chuan and L. Gagliardi. “Computational study of UO22+ uptake by the super uranyl-binding protein (SUP) and its mutants: Prediction and experimental confirmation of a protein with higher binding affinity.” J. Am. Chem. Soc., 2014, 136, 17484.
S. O. Odoh, M. W. Deem and L. Gagliardi. “Preferential location of germanium in the UTL and IPC-2a zeolites.” J. Phys. Chem. C, 2014, 118, 26939.
N. H. Anderson, S. O. Odoh, Y. Yao, U. Williams, J. J. Kiernicki, B. A. Schaefer, A. Lewis, M. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi and S. C. Bart. “Harnessing redox-activity for the formation of uranium tris(imido) compounds.” Nature Chem. 2014, 6, 919
A. Lucena, S. O. Odoh, J. Zhao, J. Marcalo, G. Schreckenbach and J. K. Gibson. “Oxo-exchange of gas-phase uranyl, neptunyl and plutonyl with water and methanol.” Inorg. Chem. 2014, 53, 2163.
S. O. Odoh, E. J. Bylaska and W. A. de Jong. “Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations.” J. Phys. Chem. A 47, 12256.
S. Duhovic, J. V. Oria, S. O. Odoh, G. Schreckenbach, E. R. Batista and P. L. Diaconescu. “Investigation of the electronic structure of mono(1,1-diamidoferrocene) uranium (IV) complexes.” Organometallics 32, 6012.
S. O. Odoh, N. Govind, G. Schreckenbach and W. A. de Jong. “Cation-cation interactions in [(UO2)2(OH)n]4-n complexes.” Inorg. Chem., 2013, 52, 11269.
Y.-R. Guo, Q. Wu, S. O. Odoh, G. Schreckenbach and Q. Pan. “Substituent tuning of the structural, spectroscopic and reaction properties of trans-bis(imido) uranium complexes: A relativistic density functional study.” Inorg. Chem., 2013, 52, 9143
S. O. Odoh and G. Schreckenbach. “DFT study of uranyl peroxo complexes with H2O, F-, OH-, CO32- and NO3-.” Inorg. Chem., 2013, 52, 245.
P. L. Arnold, E. Hollis, G. Nichol, J. B. Love, J.-C Griveau, R. Caciuffo, N. Magnani, N. Edelstein, L. Maron, L. Castro, A. Yahia, S. O. Odoh and G. Schreckenbach. “Oxo-functionalization of the uranyl ion through lanthanide-element bond homolysis; Synthetic, structural and bonding analysis of a series singly reduced uranyl-rare earth 5f1-4fn complexes.” J. Am. Chem. Soc., 2013, 135, 3841.
S. O. Odoh and G. Schreckenbach. “DFT study of oxo-functionalized dioxo-uranium pentavalent complexes (structure, bonding, ligand exchange, dimerization and U(V)/U(IV) reduction of OUOH and OUOSiH3 complexes).” Inorg. Chem., 2013, 52, 245.
Q. Pan, S. O. Odoh, G. Schreckenbach, P. L. Arnold, and J. B. Love. “Theoretical exploration of uranyl complexes with a designed polypyrrolic macrocycle: Effects of hinge size in the Pacman-like complexes on their structures and properties.” Dalton Trans., 2012, 41, 8878.
S. O. Odoh, Q. Pan, G. A. Shamov, F. Wang, M. Fayek and G. Schreckenbach. “Theoretical study of the reduction of uranium (VI) aquo-complexes on titania particles and alcohols.” Chem-Eur. J., 2012, 18, 7117.
P. L. Arnold, G. M. Jones, S. O. Odoh, G. Schreckenbach, N. Magnani and J. B. Love. “Strongly coupled binuclear uranium-oxo complexes from uranyl oxo-rearrangement and reductive silylation.” Nature Chem., 2012, 4, 221.
Q. Pan, S. O. Odoh, A. M. Asaduzzaman and G. Schreckenbach. “Adsorption of uranyl species onto the rutile (110) Surface: A periodic density functional theory study.” Chem-Eur. J., 2012, 18, 1458.
S. O. Odoh and G. Schreckenbach. “Theoretical study of the structural properties of Pu(IV) and Pu(VI) Complexes.” J. Phys. Chem. A, 2011, 115, 14110.
Q. Pan, Y. Guo, L. Li, S. O. Odoh, H. Fu and H. Zhang. “Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(II) photosensitizer and its derivatives for solar energy cell: A density functional theory study.” Phys. Chem. Chem. Phys., 2011, 32, 14481.
S. O. Odoh, S. Walker, M. Meier, J. Stetefeld and G. Schreckenbach. “QM and QM/MM study of uranyl fluorides in the gas phase, aqueous phase and in the hydrophobic cavities of tetrabrachion.” Inorg. Chem. 2011, 50, 3141.
S. O. Odoh and G. Schreckenbach. Performance of relativistic effective core potentials in DFT calculations on actinide compounds. J. Phys. Chem. A, 2010, 114, 1957.
J. J. Neville, N. P. Appathurai, Y. Fan, S. Odoh and L. Yang. F 1s spectroscopy and ionic fragmentation of trifluoropropyne. Can. J. Chem. 2008, 86, 761.