Ernest Opoku

Quantum Chemist | PhD Candidate

Welcome!

Ernest Opoku

Ph.D. Candidate

Department of Chemistry and Biochemistry

Auburn University

111 Extension Hall

Auburn, AL 36849-5312

United States

E-Mail: ezo0009[at]auburn.edu

Welcome! My name is Ernest Opoku. It's nice to make your acquaintance. I am a quantum chemist with expertise in ab initio molecular electronic structure theory development and applications. My current research focuses on development and applications of efficient and highly accurate quantum mechanical methods for calculating molecular spectra, Dyson orbitals and associated transition properties.

My graduate research works are focused on the development and application of new-generation electron-propagator methods for computing electron binding, excitation energies and Dyson orbitals. The new-generation electron-propagator methods combine the rigor of many-body theories with chemically lucid molecular orbital concepts, enabling efficient and accurate quantitative and qualitative prediction and interpretation of molecular electronic structure problems.

Recent and intended applications of the new electron propagator methods span diverse areas such as biochemistry (e.g., nucleotides, GFP anions, porphyrins, luciferin anions), materials science (e.g., fullerenes, polysilanes, aluminum oxide clusters, polyaromatic hydrocarbons (PAHs)), molecular anions (e.g., multiple Rydberg anions, multiply charged anions, non-valence anions, etc.), bioactive molecules (e.g., steroids, narcotics, analgesics, benzodiazepins etc.), sustainable energy (e.g., photovoltaic molecules, heterocyclic acenes, fullerenes, etc.), catalysis (e.g., superhalogens, superalkalis, anthracenophane, mesoionic compounds, phosphate esters, superacids, superbases etc.) and organic pollutants (e.g., Atrazine, bromoxynil, lindane, dieldrin, DDT, chlorophenols etc.)

I advocate for equity in scientific research and education, leadership, and science policy. I am also dedicated to supporting people from historically underrepresented groups in STEM and promoting diversity, equity, inclusion, and respect in the field.

I am equally committed to challenging untenable dominant scientific narratives, conducting inclusive research that amplifies the perspectives and contributions of people from historically underrepresented groups and implementing sustainable reforms that make scientific education and research more accessible to people of all backgrounds.

Last but not least, I have prime interest in learning and educating others on African identity, history and dignity.

Representative Publications

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

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 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*, “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

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*, “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

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

Media and News

The following links contain references to myself in the media: