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Scott Auerbach


My research interests relate to how complicated molecular architectures form in nature. Examples include zeolites and other inorganic nanoporous materials, and biological nanopores such as ion channels. I am also intrigued by the dynamics of ionic and molecular transport through such nanoscopic environments -- how to understand and predict the selectivities and fluxes of such transport. In general, I develop and apply molecular modeling approaches to pursue these interests, using a wide array of techniques from electronic structure calculations and ab initio dynamics on one end, to classical molecular dynamics and coarse-grained Monte Carlo simulations on the other end. We call our group the "Crunch Lab" = Chemistry Research Using Nice Computer Hardware.

Current Research in the Crunch Lab presently lives at the fertile intersection of computational science, nanotechnology, and clean energy — three of the most interesting and important areas of current science and engineering. In particular, with NSF funding we model the formation of biofuels in nanoporous zeolite catalysts, and with DOE funding we simulate the self-assembly and crystallization of zeolite nanopores. We also study structures and dynamics of hydrogen-bonding networks of interest to next-generation fuel cells.

Learn more at http://samson.chem.umass.edu/home.html

Academic Background

  • BS Chemistry, Georgetown University

  • PhD Physical Chemistry, UC Berkeley

  • Postdoctoral Training: Chemistry and Materials, UC Santa Barbara

Babgen Manookian, Eric Hernandez, Marcel D. Baer, Christopher J. Mundy, Friederike Jentoft, and Scott M. Auerbach, “Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions,” J. Phys. Chem. C 124, 10561-10572 (2020).
Tongkun Wang, Song Luo, Geoffrey A. Tompsett, Michael T. Timko, Wei Fan, and Scott M. Auerbach, “The Critical Role of Tricyclic Bridges Including Neighboring Rings for Understanding Raman Spectra of Zeolites,” JACS 141, 20318-20324 (2019) [artwork featured on the cover of JACS, Dec. 26, 2019 issue].
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu, Scott M. Auerbach, and Michele Ceriotti, “A New Kind of Atlas of Zeolite Structure Types,” J. Chem. Phys. 151, 154112 (2019). (Chosen as “featured article” of 2019)
Angela N. Migues,† Qinfang Sun,† S. Vaitheeswaran, Woody Sherman, and Scott M. Auerbach, “On the Rational Design of Zeolite Clusters for Converging Reaction Barriers: Quantum Study of Aldol Kinetics Confined in HZSM-5,” J. Phys. Chem. C 122, 23230-23241 (2018). (†Co-first authors)
Cecilia Bores, Scott M. Auerbach, Peter A. Monson, “Modeling the Role of Excluded Volume in Zeolite Structure Direction,” J. Phys. Chem. Letters 9, 3703-3707 (2018).
Qinfang Sun, Jacob A. Harvey, Katharine V. Greco, and Scott M. Auerbach, “Molecular Simulations of Hydrogen-Bond Cluster Size and Reorientation Dynamics in Liquid and Glassy Azole Systems,” J. Phys. Chem. B 120, 10411-10419 (2016).
Scott M. Auerbach, Wei Fan, and Peter A. Monson, “Modeling the Assembly of Nanoporous Silica Materials,” (Invited by) International Reviews in Physical Chemistry 34, 35-70 (2015).
Contact Info

Department of Chemistry
Goesmann Lab

North Pleasant St

Amherst, MA 01003-9292

Office: (413) 545-1240
Email: auerbach@umass.edu
Web: https://www.umass.edu/chemistry/faculty/scott-auerbach