Publications

Published in Final Form

  1. N.P.D. Sawaya,* D. Marti-Dafcik, Y. Ho, D.P. Tabor, D. Bernal, A.B. Magann, S. Premaratne, P. Dubey, A. Matsuura, N. Bishop, W.A. de Jong, S. Benjamin, O.D. Parekh, N. Tubman, K. Klymko,* and D. Camps,* HamLib: A library of Hamiltonians for benchmarking quantum algorithms and hardware. Quantum 8, 1559 (2024). 2023 IEEE International Conference on Quantum Computing and Engineering (QCE). arXiv preprint: arXiv:2306.13126 (2023).
  2. A.D. Easley, C.-H. Li, S.-G. Li, T.P. Nguyen, K.-H. M. Kuo, K.L. Wooley,* D.P. Tabor,* and J.L. Lutkenhaus,* Electron Transport Kinetics for Viologen-containing Polypeptides with Varying Side Group Linker Spacing, J. Mater. Chem. A 12, 31871-31882 (2024).
  3. R. Alessandri, C.-H. Li, S. Keating, K.T. Mohanty, A. Peng, J.L. Lutkenhaus, S. J. Rowan, D.P. Tabor,* and J.J. de Pablo,* Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries, JACS Au 4, 2300–2311 (2024). ChemRxiv Preprint (2024).
  4. C.B. Somodi, K. McCormick, D.P. Tabor, E.B. Pentzer, P.J. Shamberger,* Kinetics of the Plastic Crystal Transition in Neopentyl Glycol, J. Appl. Phys. 135, 145101 (2024).
  5. R.W. Neisser, J.P. Davis, M.E. Alfieri, H. Harkins, A.S. Petit,* D.P. Tabor,* N.M. Kidwell,* Photophysical Outcomes of Water-Solvated Heterocycles: Single-Conformation Ultraviolet and Infrared Spectroscopy of Microsolvated 2-Phenylpyrrole. J. Phys. Chem. A, 127 (50), 10540–10554 (2023). Github repository.
  6. T. Ma,  E. Fox,  M. Qi,  C.-H. Li,  K.A.N. Sachithani,  K. Mohanty,  D.P. Tabor,*  E.B. Pentzer,* and J.L. Lutkenhaus,* Charge Transfer in Spatially Defined Organic Radical Polymers, Chem. Mater. 35 (21), 9346–9351 (2023).
  7. C.-H. Li and D.P. Tabor,* Generative Organic Electronic Molecular Design Informed by Quantum Chemistry, Chem. Sci. 14, 11045 (2023). ChemRxiv Preprint Available (2023). GitHub Repository.
  8. T.-H. Chao, S. Rekhi, J. Mittal, and D.P. Tabor,* Data-Driven Models for Predicting Intrinsically Disordered Protein Polymer Physics Directly from Composition or Sequence, Mol. Syst. Des. Eng. 8, 1146-1155 (2023). ChemRxiv Preprint. Github repository.
  9. J. Li, B.-J. Peng, S. Li, D.P. Tabor, L. Fang,* and C.M. Schroeder,* Ladder-type conjugated molecules as robust multi-state single-molecule switches, Chem, 9, 2282-2297 (2023).
  10. T. Ma, C.-H. Li, R.M. Thakur, D.P. Tabor, and J.L. Lutkenhaus,* The role of the electrolyte in non-conjugated radical polymers for metal-free aqueous energy storage electrodes, Nat. Mater. 22, 495-502 (2023).
  11. C.-H. Li and D.P. Tabor,* Reorganization Energy Predictions with Graph Neural Networks Informed by Low-Cost Conformers, J. Phys. Chem. A 127, 3484–3489 (2023). ChemRxiv Preprint. Github repository.
  12. N.J. Shuber, D.P Tabor, S.W. North,* Theoretical Investigation of the Ground State Dissociation Pathways of CH2NO2, Chem. Phys. 568, 111823 (2023).
  13. J. Lee, S. Li, X. Ji, S. Che, Y. Cao, D.P Tabor,* and L. Fang,* Molecular Mechanism of Rigidity- and Planarity-Promoted, State-Dependent Doping of Conjugated Ladder-Type Molecules, Mater. Chem. Front. 6, 3329-3337 (2022).
  14. B. Peterson, M. Alfieri, D. Hood, C. Hettwer, D. Constantino, D.P. Tabor,* and N.M. Kidwell,* Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation, J. Phys. Chem. A 126, 4313-4325 (2022). ChemRxiv Preprint. Github repository.
  15. G. Ma, M. Leng, S. Li, Z. Cao, Y. Cao, D.P. Tabor,* L. Fang,* and X. Gu,* Robust Chain Aggregation of Low-Entropy Rigid Ladder Polymer in Solution, J. Mater. Chem. C 10, 13896-13904 (2022).
  16. C.-H. Li and D.P. Tabor,* Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening, J. Mater. Chem. A 10, 8273-8282 (2022). ChemRxiv Preprint. Github repository.
  17. N.P.D. Sawaya,* F. Paesani, and D.P. Tabor,* Near- and long-term quantum algorithmic approaches for vibrational spectroscopy. Phys. Rev. A 104, 062419 (2021). Preprint: arXiv:2009.05066 (2020).

Work Prior to Texas A&M

  1. Q. Wang, Z. Yao, C. Zhao, T. Verhallen, D.P. Tabor, M. Liu, F. Ooms, F. Kang,  A. Aspuru-Guzik, Y.-S. Hu,  M. Wagemaker,  and B. Li, Interface Chemistry of an Amide Electrolyte for Highly Reversible Lithium Metal Batteries, Nat. Commun. 11, 4188 (2020). 
  2. C.F. Perkinson, D.P. Tabor, M. Einzinger, D. Sheberla, H. Utzat, T.-A. Lin, D.N. Congreve, M. Bawendi, A. Aspuru-Guzik, and M.A. Baldo, Discovery of Blue Singlet Exciton Fission Molecules via a High-throughput Virtual Screening and Experimental Approach, J. Chem. Phys. 151, 121102 (2019).
  3. D.P. Tabor, V. Chiykowski, P. Friederich, Y. Cao, D.J. Dvorak, C.P. Berlinguette, and A. Aspuru-Guzik, Design Rules for High Mobility Xanthene-Based Hole Transport Materials, Chem. Sci. 10, 8360-8366 (2019).
  4. L. Tong, M.-A. Goulet, D.P. Tabor, E.F. Kerr, D. De Porcellinis, E.M. Fell, A. Aspuru-Guzik, R.G. Gordon, and M.J. Aziz, Molecular Engineering of an Alkaline Naphthoquinone Flow Battery, ACS Energy Lett. 4, 1880-1887 (2019). ChemRxiv Preprint.
  5. D.P. Tabor*, R. Gómez-Bombarelli*, L. Tong, R.G. Gordon, M.J. Aziz, and A. Aspuru-Guzik, Mapping the Frontiers of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries, J. Mater. Chem. A 7, 12833-12841 (2019). *equal contribution ChemRxiv Preprint.
  6. M.-A. Goulet, L. Tong, D. A. Pollack, D.P. Tabor, S.A. Odom, A. Aspuru-Guzik, E.E. Kwan, R.G. Gordon, and M.J. Aziz, Extending the Lifetime of Organic Flow Batteries via Redox State Management, J. Am. Chem. Soc. 141, 8014-8019 (2019).
  7. K. Alberi, M. Buongiorno Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. Green, M. Kanatzidis, M. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. Toberer, V. Stevanovic, A. Walsh, N.G. Park, A. Aspuru-Guzik, D.P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. Martin, A. Rappe, S.-H. Wei, and J. Perkins, The 2019 Materials by Design Roadmap, J. Phys. D: Appl. Phys. 52, 013001 (2019).
  8. V. Chiykowski, Y. Cao, H. Tan, D.P. Tabor, E.H. Sargent, A. Aspuru-Guzik, and C.P. Berlinguette,  Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials, Angew. Chem. Int. Ed. 57, 15529 (2018).
  9. D.G. Kwabi, K. Lin, Y. Ji, E.F. Kerr, M.-A. Goulet, D. De Porcellinis, D.P. Tabor, D.A. Pollack, A. Aspuru-Guzik, R.G. Gordon, M.J. Aziz, Alkaline Quinone Flow Battery with Long Lifetime at pH 12, Joule 2 1894-1906 (2018).
  10. D.P. Tabor Approaching Saturation Limits, Nat. Energy 3, 455-456 (2018). (News and Views)
  11. D.P. Tabor, L.M. Roch, S.K. Saikin, C. Kreisbeck, D. Sherberla, J.H. Montoya, S. Dwaraknath, M. Aykol, C. Ortiz, H. Tribukait, C. Amador-Bedolla, C.J. Brabec, B. Maruyama, K.A. Persson, and A. Aspuru-Guzik, Accelerating Discovery of Materials for Clean Energy in the Era of Smart Automation, Nat. Rev. Mater. 3, 5-20 (2018).
  12. Z. Yang, L. Tong, D.P. Tabor, E.S. Beh, M.-A. Goulet, D. De Porcellinis, A. Aspuru-Guzik, R.G. Gordon, and M.J. Aziz, Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy, Adv. Energy Mater. 8, 1702056 (2018).
  13. N.P.D. Sawaya, D. Rappoport, D.P. Tabor, and A. Aspuru-Guzik, Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling, ACS Nano 12, 6410-6420 (2018). ChemRxiv Preprint.
  14. D.M. Hewett, D.P. Tabor, J.L. Fischer, E.L. Sibert III, and T.S. Zwier, IR-induced Fluorescence-Gain Spectroscopy: Conformation-Specific Excited State Infrared Spectra of the Alkylbenzenes, J. Phys. Chem. Lett. 8, 5296-5300 (2017).
  15. D.M. Hewett, S. Bocklitz, D.P. Tabor, E.L. Sibert III, M. Suhm, T.S. Zwier, Identifying the First Folded Alkylbenzene: Ultraviolet, Infrared, and Raman Spectroscopy of Pentylbenzene through Decylbenzene, Chem. Sci. 8, 5305 (2017).
  16. D.J. Bakker, A. Dey, D.P. Tabor, Q. Ong, J. Mah‌é, M.-P. Gaigeot, E.L. Sibert III, A.M. Rijs, Fingerprints of Inter- and Intramolecular Hydrogen Bonding in Saligenin-Water Clusters Uncovered by Mid- and Far-Infrared Spectroscopy, Phys. Chem. Chem. Phys. 19, 20343-20356 (2017).
  17. P.R. Franke, D.P. Tabor, C.P. Moradi, G.E. Douberly, J. Agarwal, H.F. Schaefer III, and E.L. Sibert III, Infrared Laser Spectroscopy of the n-Propyl and i-Propyl Radicals: Stretch-Bend Fermi Coupling in the Alkyl CH Stretch Region, J. Chem. Phys. 145, 224304 (2016).
  18. J.A. Korn, D.P. Tabor, E.L. Sibert III, and T.S. Zwier,  Conformation-Specific Spectroscopy of Alkyl Benzyl Radicals: Effects of a Radical Center on the CH Stretch Infrared Spectrum of an Alkyl Chain, J. Chem. Phys. 145, 124314 (2016).
  19. D.P. Tabor, D.M. Hewett, S. Bocklitz, J.A. Korn, A.J. Tomaine, A.K. Ghosh, T.S. Zwier and E.L. Sibert III,  Anharmonic Modeling of the Conformation-Specific IR Spectra of Ethyl, n-Propyl, and n-Butylbenzene, J. Chem. Phys. 144, 224310 (2016).
  20. E.L. Sibert III, D.P. Tabor, and J.M. Lisy, Modeling The CH Stretch Vibrational Spectroscopy of M+[Cyclohexane] (M=Li, Na, and K) Ions, J. Phys. Chem. A 119, 10293-10299 (2015).
  21. D.P. Tabor, R. Kusaka, P.S. Walsh, T.S. Zwier, and E.L. Sibert III, Local Mode Approach to OH Stretch Spectra of Benzene-(H2O)n Clusters, n=2-7, J. Phys. Chem. A 119, 9917-9930 (2015).
  22. D.P. Tabor, R. Kusaka, P.S. Walsh, E.L. Sibert III, and T.S. Zwier, Isomer-Specific Spectroscopy of Benzene-(H2O)n, n=6,7: Benzene’s Role in Re-Shaping Water’s Three-Dimensional Networks, J. Phys. Chem. Lett. 6, 1989-1995 (2015).
  23. Y.-F. Lee, W.-T. Chou, B.A. Johnson, D.P. Tabor, E.L. Sibert III, and Y.-P. Lee, Infrared Absorption of CH3O and CD3O Radicals Isolated in Solid Para-H2, J. Mol. Spectrosc. 310, 57-67 (2015).
  24. E.L. Sibert III, D.P. Tabor, N.M. Kidwell, J.C. Dean, and T.S. Zwier, Fermi Resonance Effects in the Vibrational Spectroscopy of Methyl and Methoxy Groups, J. Phys. Chem. A 118, 11272-11281 (2014).
  25. E.L. Sibert III and D.P. Tabor, A Perturbative Description of Non-Adiabatic Effects in Methoxy Vibrations, Mol. Phys. 112, 3138-3143 (2014).
  26. D.P. Tabor, M.E. Harding, T. Ichino, and J.F. Stanton, High Accuracy Extrapolated Ab Initio Thermochemistry of the Vinyl, Allyl, and Vinoxy Radicals, J. Phys. Chem. A 116, 7668-7676 (2012).