Zurek Research Group

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Education

We are passionate about developing educational material to teach computational chemistry to undergraduate and graduate students. Towards this end, we have developed a number of computational exercises and implemented them in an undergraduate laboratory course. We have also merged the YAeHMOP extended Huckel package developed in Roald Hoffmann's group with the Avogadro open-source molecular editor and visualizer. This has made it possible to employ a graphical user interface for calculations on extended systems and visualize calculated band structures, densities of states and crystal orbital overlap/Hamilton populations. All of our educational developments have been published in the Journal of Chemical Education.

•     Antle, J. P.; Kimura, M. W.; Racioppi, S.; Damon, C.; Lang, M.; Gatley-Montross, C.; Sanchez B, L. S.; Miller, D. P.; Zurek, E.; Brown, A. M.; Gast, K.; Simpson, S. M., `Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise', J. Chem. Educ. 2023, 100, 355-360.
  URL https://doi.org/10.1021/acs.jchemed.2c00935

•    Hanson, M. D.; Miller, D. P.; Kondeti, C.; Brown, A.; Zurek, E.; Simpson, S., `A Computational Experiment Introducing Undergraduates to Geometry Optimizations, Vibrational Frequencies, and Potential Energy Surfaces', J. Chem. Educ. 2023, 100, 921-927.
  URL https://doi.org/10.1021/acs.jchemed.2c01129

•    Miller, D. P.; Phillips, A.; Ludowieg, H.; Swihart, S.; Autschbach, J.; Zurek, E., ‘The computational design of two-dimensional materials’, J. Chem. Educ. 2019, 96, 2308–2314.
  URL https://doi.org/10.1021/acs.jchemed.9b00485

•    Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E., ‘Extended Hückel calculations on solids using the Avogadro molecular editor and visualizer’, J. Chem. Educ. 2018, 95, 331–337.
  URL https://doi.org/10.1021/acs.jchemed.7b00698

•    Pritchard, B. P.; Simpson, S.; Zurek, E.; Autschbach, J., ‘Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum’, J. Chem. Educ. 2014, 91, 1058–1063.
  URL https://doi.org/10.1021/ed400902c

•    Simpson, S.; van Fleet, A.; Zurek, E., ‘A computational investigation of a molecular switch’, J. Chem. Educ. 2013, 90, 1528–1532.
  URL https://doi.org/10.1021/ed400278x

•    Simpson, S.; Autschbach, J.; Zurek, E., ‘Computational modeling of the optical rotation of amino acids: An ‘in silico’ experiment for physical chemistry’, J. Chem. Educ. 2013, 90, 656–660.
  URL http://doi.org/10.1021/ed300680g

•    Simpson, S.; Lonie, D. C.; Chen, J.; Zurek, E., ‘A computational experiment on single-walled carbon nanotubes’, J. Chem. Educ. 2013, 90, 651–655.
  URL https://doi.org/10.1021/ed3006067

University at Buffalo, State University of New York