Department of Chemistry
A headshot

Daniel Tabor
Assistant Professor

Department of Chemistry
Texas A&M University
College Station, TX 77843-3255

P: 979-862-8045

Current Activities

The discovery and development of advanced materials currently require an enormous amount of effort and time. Our group works to develop the necessary theoretical and computational tools required to create the next generation paradigm for materials discovery. The goal is to realize orders of magnitude increases in discovery rates compared to current methods. Topics of particular interest to the group include:

  • Development of physics-based machine learning models that enable accelerated simulation of new materials across large length and time scales
  • Fundamental studies of model systems to quickly learn essential guiding design principles for functional materials
  • Developing robust data infrastructure, analysis, informatics, and optimization techniques that maximize both our and our collaborators' ability discover the "needles in the haystack" (i.e. great materials) of chemical space

We aim to develop techniques and algorithms that are modular and can be adapted to new materials problems that arise. Our current applications of interest include:

  • Synthesizable organic molecules that have unique and useful electronic structures
  • Redox-active polymers for energy storage applications
  • Materials and/or combinations of materials with "interesting" phase diagrams

Educational Background

Postdoctoral Fellow, Harvard University, 2016-2019

Ph.D. Chemistry, University of Wisconsin—Madison, 2016

B.S. Chemistry, University of Texas at Austin, 2011

Awards & Recognition

  • Richard and Joan Hartl Excellence in Research Award for Physical Chemistry, University of Wisconsin–Madison, 2016.
  • Poster Award, Physical Division, ACS National Meeting, Fall 2015.
  • Beckman Scholar, 2010-2011

Selected Publications

  • 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). DOI: 10.1038/s41578-018-0005-z
  • D.P. Tabor,* R. Gómez-Bombarelli,* L. Tong, R.G. Gordon, M.J. Aziz, and A. Aspuru-Guzik, "Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries" Preprint: ChemRxiv DOI:10.26434/chemrxiv.6990053.v2. *equal contribution
  • 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). DOI: 10.1002/anie.201810809
  • 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). DOI: 10.1021/acs.jpclett.5b00786