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  1. Performance of the spin-component-scaled methods for energy bands

    Article • Molecular Physics, May 2025, Taylor & Francis

    Ernest Opoku

  2. Simplified Ring and Ladder Renormalizations in Electron-Propagator Calculations of Molecular Ionization Energies

    Article • The Journal of Physical Chemistry A, April 2025, American Chemical Society (ACS)

    Ernest Opoku

  3. Electron-propagator methods versus experimental ionization energies

    Article • The Journal of Chemical Physics, February 2025, American Institute of Physics

    Ruth W. Molette Professor Joseph Vincent Ortiz, Ernest Opoku

  4. Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree–Fock Spin–Orbitals

    Article • The Journal of Physical Chemistry A, August 2024, American Chemical Society (ACS)

    Ernest Opoku

  5. Ab Initio Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities

    Article • The Journal of Physical Chemistry A, May 2024, American Chemical Society (ACS)

    Ernest Opoku

  6. New-Generation Electron-Propagator Methods for Molecular Electron-Binding Energies

    Article • The Journal of Physical Chemistry A, February 2024, American Chemical Society (ACS)

    Ernest Opoku

  7. New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Ernest Opoku

  8. New-Generation Electron-Propagator Methods for Calculations of Electron Affinities and Ionization Energies: Tests on Organic Photovoltaic Molecules

    Article • Journal of Chemical Theory and Computation, December 2023, American Chemical Society (ACS)

    Ernest Opoku

  9. Quantum chemical analysis of the molecular mechanism and selectivity of the 32CA reaction of nitrile oxides with 5-(ethylthio) furan-2(5H)-ones and N-substituted-2-azanorborn-5-ene

    Article • Computational and Theoretical Chemistry, November 2023, Elsevier

    Ernest Opoku

  10. Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes

    Article • Journal of Physical Organic Chemistry, October 2023, Wiley

    Ernest Opoku

  11. A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies

    Article • The Journal of Chemical Physics, September 2023, American Institute of Physics

    Ruth W. Molette Professor Joseph Vincent Ortiz, Ernest Opoku

  12. Erratum: “A new generation of diagonal self-energies for the calculation of electron removal energies” [J. Chem. Phys 155, 204107 (2021)]

    Article • The Journal of Chemical Physics, August 2023, American Institute of Physics

    Ernest Opoku

  13. Correction to “Electron-Propagator Self-Energies versus Improved GW100 Vertical Ionization Energies”

    Article • Journal of Chemical Theory and Computation, July 2023, American Chemical Society (ACS)

    Ernest Opoku

  14. Electron Propagator Theory of Vertical Electron Detachment Energies of Anions: Benchmarks and Applications to Nucleotides

    Article • The Journal of Physical Chemistry A, January 2023, American Chemical Society (ACS)

    Ernest Opoku

  15. Halogenation lowers the electron affinity: A novel approach to design superalkali cationic clusters

    Article • Chemical Physics Letters, January 2023, Elsevier

    Ernest Opoku

  16. How a Chromium Tricarbonyl Complex Catalyzes the [3 + 2] Cycloaddition Reaction of N-Substituted Phenylnitrones with Styrene: A Molecular Electron Density Theory Analysis

    Article • Organometallics, December 2022, American Chemical Society (ACS)

    Ernest Opoku

  17. Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone

    Article • Theoretical Chemistry Accounts, September 2022, Springer Science + Business Media

    Ernest Opoku

  18. Catalyst-free [3 + 2] cycloaddition reaction of oxa-, aza-, and thio-bicyclic alkenes with cyclic and acyclic nitrones: A mechanistic study

    Article • Computational and Theoretical Chemistry, August 2022, Elsevier

    Ernest Opoku

  19. Electron Propagator Self-Energies versus Improved GW100 Vertical Ionization Energies

    Article • Journal of Chemical Theory and Computation, July 2022, American Chemical Society (ACS)

    Ernest Opoku

  20. Mechanistic details of domino [3+2] cycloaddition/[3,3] sigmatropic shift reactions of N-vinyl nitrones with isocyanates

    Article • Computational and Theoretical Chemistry, April 2022, Elsevier

    Ernest Opoku

  21. Mechanistic elucidation of the tandem Diels–Alder/(3 + 2) cycloadditions in the design and syntheses of heterosteroids

    Article • Journal of Molecular Modeling, February 2022, Springer Science + Business Media

    Ernest Opoku

  22. Mechanistic studies on stereoselective domino [4 + 2]/retro[3 + 2]/[3 + 2] cycloaddition reactions of oxadiazoles with strained and unstrained cycloalkenes

    Article • Theoretical Chemistry Accounts, February 2022, Springer Science + Business Media

    Ernest Opoku

  23. Theoretical studies on cycloaddition reactions of N-allyl substituted polycyclic Isoindole-1,3-dione with nitrones and nitrile oxides

    Article • Computational and Theoretical Chemistry, February 2022, Elsevier

    Ernest Opoku

  24. Double Rydberg anions, Rydberg radicals and micro-solvated cations with ammonium–water kernels

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Ernest Opoku

  25. A new generation of diagonal self-energies for the calculation of electron removal energies

    Article • The Journal of Chemical Physics, November 2021, American Institute of Physics

    Ernest Opoku

  26. Electron binding energies and Dyson orbitals of OnH2n+1+,0,− clusters: Double Rydberg anions, Rydberg radicals, and micro-solvated hydronium cations

    Article • The Journal of Chemical Physics, June 2021, American Institute of Physics

    Ruth W. Molette Professor Joseph Vincent Ortiz, Ernest Opoku

  27. Theoretical Studies on the Reactions of Aryl and Hetaryl Thioketones with Nitrilimines

    Article • February 2021, American Chemical Society (ACS)

    Ernest Opoku

  28. Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines

    Article • Journal of Molecular Modeling, February 2021, Springer Science + Business Media

    Ernest Opoku

  29. 1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study

    Article • Theoretical Chemistry Accounts, August 2020, Springer Science + Business Media

    Ernest Opoku

  30. 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

    Article • Journal of Molecular Graphics and Modelling, June 2020, Elsevier

    Ernest Opoku

  31. Mechanistic study of the tandem intramolecular (4 + 2)/intermolecular (3 + 2) cycloaddition reactions for the formation of polyaza‐ and polyisoxazolidine‐steroids

    Article • Journal of Heterocyclic Chemistry, April 2020, Wiley

    Ernest Opoku

  32. 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

    Article • Theoretical Chemistry Accounts, January 2020, Springer Science + Business Media

    Ernest Opoku

  33. The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes – Insights from quantum mechanical computations

    Article • Journal of Molecular Graphics and Modelling, January 2020, Elsevier

    Ernest Opoku

  34. Mechanistic studies on tandem cascade [4 + 2]/ [3 + 2] cycloaddition of 1,3,4-oxadiazoles with olefins

    Article • Journal of Molecular Graphics and Modelling, December 2019, Elsevier

    Ernest Opoku

  35. 1, 3-Dipolar cycloaddition reactions of selected 1,3-dipoles with 7-isopropylidenenorbornadiene and follow-up thermolytic cleavage: A computational study

    Article • Journal of Molecular Graphics and Modelling, November 2019, Elsevier

    Ernest Opoku

  36. Quantum chemical studies on the mechanistic aspects of tandem sequential cycloaddition reactions of cyclooctatetraene with ester and nitrones

    Article • Journal of Molecular Graphics and Modelling, November 2019, Elsevier

    Ernest Opoku

  37. DFT mechanistic study on tandem sequential [4 + 2]/[3 + 2] addition reaction of cyclooctatetraene with functionalized acetylenes and nitrile imines

    Article • Journal of Physical Organic Chemistry, June 2019, Wiley

    Ernest Opoku

  38. Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines

    Article • Journal of Molecular Modeling, May 2019, Springer Science + Business Media

    Ernest Opoku

  39. [3 + 2] versus [2 + 2] Addition: A Density Functional Theory Study on the Mechanistic Aspects of Transition Metal-Assisted Formation of 1,2-Dinitrosoalkanes

    Article • Journal of Chemistry, January 2016, Hindawi Publishing Corporation

    Ernest Opoku