John W. Keller

Dr. Keller, shown with a space-filling model of DNA, is a leader in the use of molecular modeling and computational chemistry in undergraduate education.

John Keller on ResearchGate

Research Description

Computational Chemistry. I retired from active teaching in 2012 and I will not be taking new students, however I remain active in computational chemistry research, and as a consultant. My current project is focussed on the biosynthesis of the fungal amino acid alpha-aminoisobutyrate (AIB), a compound that my students and I have studied for many years. Other projects have dealt with the properties of non-covalent complexes of toxic airborne pollutants - such as SO2 - with molecules that model side chains of protein amino acids. Although SO2  is a major air pollutant and health hazard, almost nothing is known about the physics of SO2-biomolecule interactions. Therefore, studies of model complexes can provide estimates of interaction energies and geometries that can later be included in larger scale protein-SO2 calculations. I have also carried out computational studies on amine carboxyboranes esters (collaboration with Thep Ayudhya and Nin Dingra of UT of the Permian Basin), cyclodextrins and modified cyclodextrins (collaboration with Tom Green of UA Fairbanks), and development of new chemistry curricula related to molecular modeling (collaboration with Arianna Demmerly).

Selected Publications and Presentations

  1. J.W. Keller, “Transition states for methyl transfer to a model quinonoid nucleophile”,  Spring 2021 National Meeting of the American Chemical Society
  2. J.W. Keller, T.I. Ayudhya, and N.N. Dingra, “Carbon monoxide formation from trimethylamine-borane carboxylate: DFT studies of SNi and cheletropic mechanisms”, Royal Society of Chemistry Advances10, 16038-16044 (2020). DOI 10.1039/d0ra01572e.
  3. J. W. Keller, “Sulfur Dioxide-Pyridine Dimer. FTIR and Theoretical Evidence for a Low-Symmetry Structure,” Journal of Physical Chemistry A, 119, 10390-10398(2015). DOI 10.1021/acs.jpca.5b06122. 
    1. Interactive vibration model
  4. J. W. Keller and C. E. Fabbri, "Headspace GC-MS Analysis of Halogenated Volatile Organic Compounds in Aqueous Samples: An Experiment for General Chemistry Laboratory", Journal of Chemical Education, 89, 803–806(2012). DOI 10.1021/ed10090v.
  5. J. W. Keller, B. L. Harrod, and S. A. Chowdhury, "Theoretical Study of Formic Acid-Sulfur Dioxide Dimers," Journal of Physical Chemistry A114, 13182-13188(2010). DOI 10.1021/jp1076214.
  6. J. W. Keller, "Using Curved Arrows for Retrosynthetic Analysis", The Chemical Educator15, 331-333(2010). (no longer online)
  7. J. W. Keller, "Lewis Acid Catalyzed Diels-Alder Reaction of Carvone with Isoprene. Using Two-Dimensional NMR and Molecular Modeling to Solve a Stereo- and Regiochemical Puzzle", The Chemical Educator11, 262-266 (2006). DOI 10.1333/s00897061055a.


  • B.S. 1968, The Ohio State University (Chemistry)
  • Ph.D. 1976, University of Wisconsin-Madison (Chemistry)


Phone: 907-888-7278 
Fax:  907-474-5640
John W. Keller
Department of Chemistry & Biochemistry
University of Alaska Fairbanks
1930 Yukon Drive
Fairbanks, AK 99775-6160

John Keller summitting Mt. Kilimanjaro