Nicholas Mayhall

Assistant Professor

Computational Chemistry

Research Interests

Critical problems in all areas of chemistry benefit from a microscopic understanding of structure and mechanism. Computational chemistry provides an exceptionally detail-rich glance into the inner workings of molecular events. Our research activities focus primarily on the development of novel quantum chemistry methods and the application of these methods to investigate the chemical foundations of renewable energy sources.

  1. "From model Hamiltonians to ab initio Hamiltonians and back again: Using single excitation quantum chemistry methods to find multiexciton states in singlet fission materials, N. J. MayhallJournal of Chemical Theory and Computation, 12, 4263-4273 (2016).
  2. "Computational Quantum Chemistry for Multiple Site Heisenberg Spin Couplings Made Simple: Still Only One Spin Flip Required. N.J. Mayhall and M. Head-Gordon. Journal of Physical Chemistry Letters, 6, 1982-1988 (2015).
  3. "Many-Overlapping-Body (MOB) Expansion: A generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules." N.J. Mayhall and K. Raghavachari, Journal of Chemical Theory and Computation, 8, 2669-2675 (2012).
  4. "Properties of metal oxide clusters in nontraditional oxidation states, J.E. Mann, N.J. Mayhall and C.C. Jarrold, Chemical Physics Letters, 525-526, 1-12 (2012).
  • NSF CAREER Award, 2018
  • ACS PHYS Division Postdoctoral Research Award, 2014
  • Richard Slagle Fellowship, Indiana University, 2010
  • E.M. Kratz Fellowship, Indiana University, 2009
  • Felix Haurowitz Award, Indiana University, 2009
  • B.S. University of Southern Indiana, 2006
  • Ph.D. Indiana University, 2011
  • Postdoctoral Associate, University of California at Berkeley, 2011–2015
Nick Mayhall


Office: 421C Davidson Hall
Phone: 540-231-3298
Group Website:

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