Publications of Members of the Institute

Names of Members of the Institute are Underlined

2024

  1. E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules”, J. Chem. Theory Comp., 20, 290–306 (2024).  https://doi.org/10.1021/acs.jctc.3c00954

  2. F. N. Ofei Bruce, R. He, R. Xuan, B. Xin, Yue Ma, and Yang Li*, “An experimental and kinetic modeling study of the auto-ignition delay times of trimethyl phosphate-in-air mixtures”, Applications in Energy and Combustion Science. 17, 100237, (2024). https://doi.org/10.1016/j.jaecs.2023.100237

  3. J. Atta-Kumi, G. B. Pipim*, and E. Opoku*, “Tandem [4+2]/retro[3+2]/[3+2] Cycloaddition Reactions of Fluorinated-Oxadiazoles with Conjugated, Unconjugated, Cyclic and Acyclic Dienes”, J. Phys. Org. Chem. 37, e4567, (2024). https://doi.org/10.1002/poc.4567

  4. E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies”, J. Phys. Chem. A, 128, 1399–1416 (2024).  https://doi.org/10.1021/acs.jpca.3c08455

  5. E. Opoku, F. Pawłowski and J. V. Ortiz*, “New-Generation Electron-Propagator Methods for Vertical Electron Detachment Energies of Molecular Anions: Benchmarks and Applications to Model Green-Fluorescent-Protein Chromophores”, J. Phys. Chem. Chem. Phys. 26, 9915–9930 (2024).  https://doi.org/10.1039/d4cp00441h

  6. A. Patra, G. B. Pipim,   A. I. Krylov* and S. M. Sharada*, “Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character”, J. Chem. Theory Comp., 20, 2520–2537 (2024).  https://doi.org/10.1021/acs.jctc.4c00005

  7. A. L. Dorris,  A. R. Umar,  and C.  Grieco*, “Ultrabroadband Near-Infrared Transient Absorption Spectrometer with Simultaneous 900–2350 nm Detection”, Appl. Spectrosc., XX, X–X. (2024). https://doi.org/10.1177/00037028241247

  8.  A. R. Umar, A. L. Dorris, and C.  Grieco*, “Photoexcited Polaron Relaxation as a Structurally Sensitive Reporter of Charge Trapping in a Conducting Polymer”, Adv. Funct. Mater., 34, 2407181. (2024). https://doi.org/10.1002/adfm.202407181

  9. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities”, J. Phys. Chem. A, 128, 4730–4749 (2024).  https://doi.org/10.1021/acs.jpca.4c02050

  10. B. Donkor, M. A. Collini, and J.  Harshman*, “The Goal of Doctoral Education in Chemistry: Faculty Perspectives”, J. Chem. Educ., 100, 3050-3061. (2023). https://doi.org/10.1021/acs.jchemed.3c00062

  11. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals”, J. Phys. Chem. A, 128, 7311–7330 (2024).  https://doi.org/10.1021/acs.jpca.4c04318

  12. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals”, J. Phys. Chem. A, 128, 7311–7330 (2024).  https://doi.org/10.1021/acs.jpca.4c04318

  13. S. Vaish, A. O. Gyamfi, C. D. Huizenga, H. P. Hratchian, and C. C. Jarrold*, “Electronic Structures of Small Stoichiometric ZnxOx Clusters”, J. Phys. Chem. A, 128, 6450−6461 (2024).  https://doi.org/10.1021/acs.jpca.4c03613

2023

  1. A. O. Gyamfi, C. A. Nyame and E. Opoku*, “Halogenation lowers the electron affinity: A novel approach to design superalkali cationic clusters“, Chem. Phys. Lett., 810, 140181, (2023). https://doi.org/10.1016/j.cplett.2022.140181

  2. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides”, J. Phys. Chem. A, 127, 1085–101. (2023). https://doi.org/10.1021/acs.jpca.2c08372

  3. H. Abdullah and E. Opoku*, “Quantum chemical analysis of the molecular mechanism and selectivity of the [3+2] cycloaddition of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene”, Comp. Theor. Chem., 1229, 114324, (2023). https://doi.org/10.1016/j.comptc.2023.114324

  4. G. Amankwah and C. R. Kwawu*, E. S. Menkah, and E. Adei “[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study”, Comp. Theor. Chem., 1225, 114138, (2023). https://doi.org/10.1016/j.comptc.2023.114138

  5. G. Amankwah, I. Ofori, J. Atta-Kumi, C. R. Kwawu*, R. Tia, and E. Adei “A quantum mechanistic insight into the chemo- and regio-selective [3 + 2]-cycloaddition reaction of aryl hetaryl thioketones with diazoalkanes and nitrile oxide derivatives”, J. Mol. Graph. Modell., 120, 108418, (2023). https://doi.org/10.1016/j.jmgm.2023.108418

  6. S. Adomako, J. Atta-Kumi, C. H. Botchway, R. Tia, E. Adei, and A. Aniageyi* “A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One”, J. Chem., 2023, 6375973, (2023). https://doi.org/10.1155/2023/6375973

  7. E. Opoku, F. Pawłowski and J. V. Ortiz*, “A New Generation of Non-diagonal, Renormalized Self-Energies for Calculation of Electron Removal Energies”, J. Chem. Physics, 159, 124109 (2023).  https://doi.org/10.1063/5.0168779

  8. J. Wu, F. N. Ofei Bruce, X. Bai, X. Ren and Y. Li*, “Insights into the Reaction Kinetics of Hydrazine-Based Fuels: A Comprehensive Review of Theoretical and Experimental Methods”, Energies. 16, 6006, (2023). https://doi.org/10.3390/en16166006

  9. F. N. Ofei Bruce, and Y. Li*, “Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective”, ACS Omega, 49, 47134-45, (2023). https://doi.org/10.1021/acsomega.3c07137

  10. B. Donkor, and J.  Harshman*, “Learning Goals and Priorities Identified by an Examination of Chemistry Graduate Handbooks”, J. Chem. Educ., 100, 3774–3783. (2023). https://doi.org/10.1021/acs.jchemed.3c00062

  11. A. R. Umar, A. L. Dorris, N. B. Kotadiya, N. C. Giebink,  G. S. Collier, and C.  Grieco*, “Probing Polaron Environment in a Doped Polymer via the Photoinduced Stark Effect”, J. Phys. Chem. C, 127, 9498–9508. (2023). https://doi.org/10.1021/acs.jpcc.3c01364

2022

  1. B. Donkor, E. Opoku*, and A. Aniagyei, “Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides”, Comp. Theor. Chem., 1208, 113574, (2022). https://doi.org/10.1016/j.comptc.2021.113574

  2. A. R. Umar and E. Opoku*, “Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes”, Theor. Chem. Accs., 141 (2),9,1-16, (2022). https://doi.org/10.1007/s00214-022-02872-y

  3. A. R. Umar, B. Donkor and E. Opoku*, “Mechanistic details of domino [3+2] cycloaddition/[3,3] sigmatropic shift reactions of N-vinyl nitrones with Isocyanates”, Comp. Theor. Chem., 1210, 113643, (2022). https://doi.org/10.1016/j.comptc.2022.113643

  4. B. Donkor, A. R. Umar, and E. Opoku*, “Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids”, J. Mol. Model., 28, 70, (2022). https://doi.org/10.1007/s00894-022-05063-5

  5. G. B. Pipim and E. Opoku*, “Catalyst-free [3 + 2] cycloaddition reaction of oxa-, aza-, and thio-bicyclic alkenes with cyclic and acyclic nitrones: a mechanistic study”, Comp. Theor. Chem., 1214, 113790, (2022). https://doi.org/10.1016/j.comptc.2022.113790

  6. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron-Propagator Self-Energies Versus Improved GW100 Vertical Ionization Energies”, J. Chem. Theory Comp., 18, 4927–44 (2022).  https://doi.org/10.1021/acs.jctc.2c00502

  7. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Double Rydberg Anions, Rydberg Radicals and Micro-solvated Cations with Ammonium-Water Kernels”, Phys. Chem. Chem. Phys., 24, 18347-60 (2022).  https://doi.org/10.1039/D2CP02570A

  8. H. Abdullah and E. Opoku*, “Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone”, Theor. Chem. Accs., 141, 55, (2022). https://doi.org/10.1007/s00214-022-02915-4

  9. A. I. Adjieufack*, J. M. Ongagna, A. P. Tenambo, E. Opoku, and I. N. Mbouombouo “How a Chromium Tricarbonyl Complex Catalyzes the [3 + 2] Cycloaddition Reaction of N-Substituted Phenylnitrones with Styrene: A Molecular Electron Density Theory Analysis“, Organometallics, 41, 3809–22, (2022). https://doi.org/10.1021/acs.organomet.2c00394

2021

  1. G. B. Pipim and E. Opoku*, “Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines”, J. Mol. Model. 27, 3, 1-15, (2021). https://doi.org/10.1007/s00894-021-04706-3

  2. E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron Binding Energies and Dyson Orbitals of OnH2n+1+,0,- Clusters: Double Rydberg Anions, Rydberg Radicals and Micro-Solvated Hydronium Cations”, J. Chem. Physics, 154, 234304 (2021). https://doi.org/10.1063/5.0053297

  3. E. Opoku, F. Pawłowski and J. V. Ortiz*, “A New Generation of Diagonal Self-Energies for the Calculation of Electron Removal Energies”, J. Chem. Physics, 155, 204107 (2021).  https://doi.org/10.1063/5.0070849

  4. J. Atta-Kumi, G. B. Pipim, R. Tia* and E. Adei, “Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study”, J. Mol. Model. 27, 248 (2021). https://doi.org/10.1007/s00894-021-04857-3

  5. G. B. Pipim, R. Tia* and E. Adei, “Quantum chemical investigation of the formation of spiroheterocyclic compounds via the (3 + 2) cycloaddition reaction of 1-methyl-3-(2,2,2-trifluoroethylidene) pyrrolidin-2-one with diazomethane and nitrone derivatives”, Tetrahedron 94, 132306 (2021). https://doi.org/10.1016/j.tet.2021.132306

  6. G. B. Pipim, R. Tia* and E. Adei, “Computational exploration of the 1,3-dipolar cycloaddition reaction of 7-isopropylidenebenzonorbornadiene with nitrile oxide and cyclic nitrone derivatives”, J. Phys. Org. Chem. 34, e4174 (2021). https://doi.org/10.1002/poc.4174

  7. A. Fosu, G. B. Pipim, R. Tia* and E. Adei, “Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation“, J. Mol. Graph. Modell. 109, 108036, (2021). https://doi.org/10.1016/j.jmgm.2021.108036

  8. I. Ofori, G. B. Pipim, R. Tia* and E. Adei, “A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines“, J. Mol. Graph. Modell. 109, 108033, (2021). https://doi.org/10.1016/j.jmgm.2021.108033

  9. A. Tawiah, G. B. Pipim, R. Tia* and E. Adei, “Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study”, J. Mol. Model. 27, 287 (2021). https://doi.org/10.1007/s00894-021-04911-0

2020

    1. D. A. Akuamoah, E. Opoku, R. Tia* and E. Adei, “1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study”, Theor. Chem. Accs. 139, 8, 1-16, (2020). https://doi.org/10.1007/s00214-020-02653-5

    2. E. Opoku, G. B. Pipim, R. Tia* and E. Adei, “Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza- and polyisoxazolidine-steroids”, J. Het. Chem. 54, 4, 1748-1758, (2020). https://doi.org/10.1002/jhet.3900  (Top Cited Article in 2020-2021)

    3. J. B. Borketey, E. Opoku, R. Tia* and E. Adei, “The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations”, J. Mol. Graph. Modell. 94, 107476, (2020). https://doi.org/10.1016/j.jmgm.2019.107476 (Selected as a Topical Perspectives Article by Editors).

    4. E. Opoku, G. Arhin, G. B. Pipim, A. H. Adams, R. Tia* and E. Adei, “Site-, enantio- and stereo-selectivities of the 1,3-dipolar cycloaddition reactions of oxanorbornadiene with C,N-disubstituted nitrones and dimethyl nitrilimines: a DFT mechanistic study”, Theor. Chem. Accs. 139, 16, 1-15, (2020). https://doi.org/10.1007/s00214-019-2529-8

    5. E. Opoku*, “Progress on Homogeneous Ruthenium Complexes for Water Oxidation Catalysis: Experimental and Computational Insights”, J. Chem. Rev. 2, 4, 211-227, (2020). https://doi.org/10.22034/JCR.2020.108426

    6. B. Donkor and E. Opoku*, “Formation of Steroid-Type Skeletons: An Ubiquitous Natural Product”, Adv. J. Chem.-Sect. B. 2, 4, 209-213, (2020). https://doi.org/10.22034/AJCB.2020.113671

    7. A. A. Tunde, B. Donkor, A. O. Gyamfi and E. Opoku*, “Isotherms, Kinetics, Equilibrium, and Thermodynamic Studies on the Uptake of Hexavalent Chromium Ions from Aqueous Solution Using Synthetic Hydroxyapatite”, Adv. J. Chem.-Sect. B. 2, 4, 214-225, (2020). https://doi.org/10.22034/AJCB.2020.113974

    8. G. B. Pipim, R. Tia* and E. Adei, “Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study“, J. Mol. Graph. Modell. 100, 107672, (2020). https://doi.org/10.1016/j.jmgm.2020.107672

    9. G. B. Pipim, R. Tia* and E. Adei, “(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study“, J. Mol. Graph. Modell. 101, 107713, (2020). https://doi.org/10.1016/j.jmgm.2020.107713

2019

    1. E. Opoku, R. Tia* and E. Adei, “Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines”, J. Mol. Model. 25, 168, 1-16, (2019). https://doi.org/10.1007/s00894-019-4056-x

    2. E. Opoku, R. Tia* and E. Adei, “DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines”, J. Phys. Org. Chem. 32, 10, e3992, (2019). https://doi.org/10.1002/poc.3992 (Awarded the Most Downloaded Article in 2018-2019 by Editorial Board), (Awarded the Most Cited Article in 2019-2020 by Editorial Board)  

    3. E. Opoku, R. Tia* and E. Adei, “Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones”, J. Mol. Graph. Modell. 92, 17-32, (2019). https://doi.org/10.1016/j.jmgm.2019.06.019

    4. D. Roland, J. N. Haleegoah, E. Opoku, R. Tia* and E. Adei, “Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins”, J. Mol. Graph. Modell. 93, 107452, (2019). https://doi.org/10.1016/j.jmgm.2019.107452

    5. G. Arhin, A. H. Adams, E. Opoku, R. Tia* and E. Adei, “1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study”, J. Mol. Graph. Modell. 93, 107452, (2019). https://doi.org/10.1016/j.jmgm.2019.08.004

2018

    1. A. O. Gyamfi, M. A. Yeboah, R. Tia* and E. Adei, “Computational study on the mechanism of transition metal-catalyzed formation of highly substituted furo [3,4-d] [1,2] oxazines”, J. Theor. Comp. Chem. 17, 01, 1850011, (2018). https://doi.org/10.1142/S0219633618500116

2016

    1. E. Opoku, R. Tia* and E. Adei, “[3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes”, J. Chem. 2016 4538696, (2016). https://doi.org/10.1155/2016/4538696

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