Peer-Reviewed Publications

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Electron-Propagator Methods Versus Experimental Ionization Energies”, J. Chem. Phys., 162, 064102 (2025). https://doi.org/10.1063/5.0250732 

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Green’s Function Methods: Theory and Applications for Ionization Potentials and Electron Affinities", in Handbook of Electronic Structure Theory: Methods and Applications (Editors: V. Barone and M. Hochlaf), Elsevier, Amsterdam, 2026. In Press

E. Opoku, F. Pawłowski and J. V. Ortiz*, “Simplified Ring and Ladder Renormalizations in Electron-Propagator Calculations of Molecular Ionization Energies”,  J. Phys. Chem. A, 129, 3597–3612 (2025). https://doi.org/10.1021/acs.jpca.5c01079 

J. C. Cruz, E. Opoku, S. Śmiga,  I. Grabowski, J. V. Ortiz and S. Hirata*, “Performance of the Spin-Component-Scaled Methods for Energy Bands”, Mol. Phys., 123, XX–XX(2025). https://doi.org/10.1080/00268976.2025.2504545  In Press

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

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 

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

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”,  Phys. Chem. Chem. Phys. 26, 9915–9930 (2024). https://doi.org/10.1039/d4cp00441h  (Selected as a 2024 PCCP Hot Article) 

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 

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 

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 

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 

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 

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. Phys., 159, 124109 (2023). https://doi.org/10.1063/5.0168779

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 

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 

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 

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 

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 

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 

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   

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 

 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 

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

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. Phys., 154, 234304 (2021). https://doi.org/10.1063/5.0053297 

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

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 

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)

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 by Editors as a Topical Perspectives Article)

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 

G. B. Pipim, E. Opoku, R. Tia* and E. Adei, “Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical study”, J. Mol. Graph. Modell. 97, 107542 (2020). https://doi.org/10.1016/j.jmgm.2020.107542 

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 

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), (Awarded the Most Cited Article in 2019-2020)  

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 

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

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 

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