• Ph.D. in Chemistry (Physical Chemistry), University of Pittsburgh, 2023
• B.S. in Chemistry, Bloomsburg University, 2018
• B.A. in Mass Communications (Journalism), Bloomsburg University, 2018

• Postdoctoral Researcher and Lecturer, St. Bonaventure University. Fall 2024 – Present.
• Research and Teaching Assistant, University of Pittsburgh. Summer 2018 – Fall 2023.

Publications:

• S. M. Simpson and D. M. Mulvey, “Tools for Understanding Molecular Orbitals Interactions of Molecules on Surfaces - Density Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111)”, Ind. Eng. Chem. Res., (2025) [Submitted].
• D. M. Mulvey and K. D. Jordan, “Demonstrating the Connection Between Non-valence Correlation-bound Anions and Image Potential States using a One-Electron Model Hamiltonian”, J. Phys. Chem. Lett., (2024) DOI: 10.1021/acs.jpclett.4c01308
• D. M. Mulvey, "Bridging the Gap: Demonstrating the Connection Between Non-Valence Correlation-Bound Anions and Image Potential States Using a One-Electron Model", (2024) Dissertation Thesis
• D. M. Mulvey and K. D. Jordan, “Application of a Fluctuating Charge Polarization Model to Large Polyaromatic Hydrocarbons and Graphene Nanoflakes”, J. Phys. Chem. Lett. 0, 14 (2023) DOI: 10.1021/acs.jpclett.3c02013
• D. M. Mulvey and K. D. Jordan, “Progress Towards a One-Electron Model for the Non-valence Correlation-bound Anions of Polycyclic Aromatic Hydrocarbons”, Electron. Struct. 4, 014010 (2022). DOI: 10.1088/2516-1075/ac522a
• Y. Zhao, Y. Guo, Y. Yao, A. Dumi, D. M. Mulvey, S. Upadhyay, Y. Zhang, K. D. Jordan, J. Yang, and X. Tang, “Q-GPU: A Recipe of Optimizations for Quantum Circuit Simulation Using GPUs”, International Symposium on High-Performance Computer Architecture, (2022), DOI: 10.1109/HPCA53966.2022.00059

Grants and Awards:

• Keenan-Martine Grant (2025)
  • Amount: $ 3978.93
  • Title: Enhancing Teaching and Learning in Chemistry Labs via Vernier LabQuest Mini 2 Integration
  • Agency: St. Bonaventure University
• Keenan-Martine Grant (2025)
  • Amount: $ 3972
  • Title: Fostering GenAI Literacy and Competency as a Tool for Scientific Writing and Data Analysis in Chemistry Courses
  • Agency: St. Bonaventure University
• Chair’s Scholar Summer Research Fellowship and Excellence Award (2018)
  • Amount: $ 5300
  • Agency: University of Pittsburgh

My post doctoral work consists of both scientific and educational research.

1. Scientific research: I investigate the molecular corking effect, where ligands like N-heterocyclic carbenes (NHCs) selectively and reversibly bind to catalytic atoms in single-atom alloys (SAAs), using van der Waals-corrected DFT and localized orbitals from plane-wave basis sets.
2. Educational research: I study the integration of generative AI into chemistry curricula, focusing on AI-assisted lab and lecture assignments that teach prompt engineering, data analysis, and safe, critical use of third-party tools like OpenAI.