Jonathan Whitmer

Concurrent Associate Professor

374 Nieuwland Science Hall
Notre Dame, IN 46556
+1 574-631-1417


Research Areas

  • Physical/Analytical Chemistry

Research Specialties

  • Materials
  • Theory

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Year Title
2020-Present Concurrent Associate Professor, Department of Chemistry & Biochemistry, University of Notre Dame
2020-Present Associate Professor, Department of Chemical & Biomolecular Engineering, University of Notre Dame
2014-2020 Assistant Professor, Department of Chemical & Biomolecular Engineering, University of Notre Dame
2013-2014 Postdoctoral Scientist, Argonne National Laboratory
2011-2013 Postdoctoral Research Associate, Department of Chemical & Biological Engineering, University of Wisconsin
2011 Ph.D. in Physics, University of Illinois
2009 M.S. in Physics, University of Illinois
2005 B.S. in Physics and Mathematics, summa cum laude, Kansas State University

Selected Awards

2018   NSF CAREER Award

2018   Emerging Investigator in Materials Science, Materials Research Express

Selected Publications

  • Rico, P.; Schneider, L.; Pérez-Lemus, G. R.; Alessandri, R.; Dasetty, S.; Nguyen, T. D.; Menéndez, C. A.; Wu, Y. H.; Jin, Y. Z.; Xu, Y. N.; Varner, S.; Parker, J. A.; Ferguson, A. L.; Whitmer, J. K. and de Pablo, J. J. "PySAGES: Flexible, Advanced Sampling Methods Accelerated with GPUs" 2024 NPJ Computational Materials, 10 (1), 35. DOI: 10.1038/s41524-023-01189-z.
  • Gonzalez-Perez, R.; Adams, S.; Dowling, A. W.; Phillip, W. A. and Whitmer, J. K. "Thermodynamics of Li+-Crown Ether Interactions in Aqueous Solvent" 2023 Journal of Physical Chemistry A, 127 (21), pp.4624-4631. DOI: 10.1021/acs.jpca.3c00094.
  • Shi, J. L.; Albreiki, F.; Colon, Y. J.; Srivastava, S. and Whitmer, J. K. "Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength" 2023 Journal of Chemical Theory and Computation, 19 (14), pp.4631-4640. DOI: 10.1021/acs.jctc.2c01314.
  • Huang, Y. L.; Wang, W. Q.; Whitmer, J. K. and Zhang, R. "Structures, Thermodynamics and Dynamics of Topological Defects in Gay-Berne Nematic Liquid Crystals" 2023 Soft Matter, 19 (3), pp.483-496. DOI: 10.1039/d2sm01178f.
  • Shi, J.; Quevillon, M. J.; Valenca, P. and Whitmer, J. K. "Predicting Adhesive Free Energies of Polymer-Surface Interactions with Machine Learning" 2022 ACS Applied Materials & Interfaces, 14 (32), pp.37161-37169. DOI: 10.1021/acsami.2c08891.
  • Shi, J. L.; Huang, S. H.; Gygi, F. and Whitmer, J. K. "Free-Energy Landscape and Isomerization Rates of Au4 Clusters at Finite Temperatures" 2022 Journal of Physical Chemistry A, 126 (21), pp.3392-3400. DOI: 10.1021/acs.jpca.2c02732.