Ernest Opoku, PhD

Quantum Chemist | Auburn University

Welcome!

"To participate in the adventure of really getting control of nature on a very delicate and beautiful level, it is absolutely imperative that you learn quantum mechanics as soon as possible." – Richard Feyman

Ernest Opoku

Ph.D. Chemistry

Department of Chemistry and Biochemistry

Auburn University

111 Extension Hall

Auburn, AL 36849-5312

United States

E-Mail: ezo0009[at]auburn.edu

From Auburn to MIT: Opoku’s groundbreaking work in chemistry

Welcome! My name is Ernest Opoku, and it is a pleasure to make your acquaintance. I am a quantum chemist specializing in the development and application of ab initio molecular electronic structure theory. My research focuses on developing and applying highly efficient and accurate quantum chemical methods for calculating molecular spectra, Dyson orbitals, and associated transition properties.

During my doctoral studies at Auburn, I focused on developing and applying new-generation electron-propagator methods to compute electron binding energies, excitation energies, and Dyson orbitals. The new methods combine the rigor of many-body theories with the clarity of molecular orbital concepts, facilitating accurate predictions and interpretations of molecular electronic structures.

Recent and ongoing applications of the new-generation electron-propagator methods span various fields, including:

Biochemistry: Nucleotides anions , green florescent proteins (GFP) chromophore anions, porphyrins, luciferin anions
Materials Science: Fullerenes, polysilanes, aluminum oxide clusters, polyaromatic hydrocarbons (PAHs)
Molecular Anions: Multiple Rydberg anions, multiply charged anions, non-valence anions
Bioactive Molecules: Steroids, narcotics, analgesics, benzodiazepines
Sustainable Energy: Photovoltaic molecules, heterocyclic acenes, fullerenes
Catalysis: Superhalogens, superalkalis, anthracenophane, mesoionic compounds, phosphate esters, superacids, superbases
Organic Pollutants: Atrazine, bromoxynil, lindane, dieldrin, DDT, chlorophenols

My future research endeavors will aim to advance the state-of-the-art in computational chemistry, with a particular focus on the development of theories and their applications in condensed matter chemistry and physics.

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

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

In addition to my professional pursuits, I am deeply interested in learning and educating others about the African identity, history, and dignity.

Representative Publications

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*, “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:

Meet the 2024 CAS Future Leaders

Meet doctoral candidate Ernest Opoku

From Auburn to MIT: Opoku’s groundbreaking work in chemistry

Awards & Funding Agencies