John Herbert

John Herbert

John Herbert



412 CBEC Building
151 W Woodruff Ave
Columbus, OH 43210

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Areas of Expertise

  • Physical


John Herbert received B.S. degrees in chemistry and mathematics from Kansas State University in 1998, where he was a Barry M. Goldwater Scholar. He received a Ph.D. in physical chemistry from the University of Wisconsin-Madison in 2003, where he was a National Defense Science and Engineering Graduate Fellow with John Harriman. This was followed by postdoctoral work with Anne McCoy at The Ohio State University and, subsequently, with Martin Head-Gordon at the University of California-Berkeley, where he was a National Science Foundation Mathematical Sciences Postdoctoral Fellow. He joined the Ohio State faculty in 2006. Professor Herbert received a CAREER award from the National Science Foundation and a Presidential Early Career Award for Scientists and Engineers (PECASE) from the White House Office of Science and Technology Policy.  Other awards include an Alfred P. Sloan Foundation Research Fellowship, the Camille Dreyfus Teacher-Scholar Award, and the ACS Outstanding Junior Faculty Award in Computational Chemistry, and an Alexander von Humboldt Foundation Fellowship.

Research Overview

Our group develops and applies new electronic structure models and algorithms.  The aim is to improve the accuracy but also to reduce the cost of traditional quantum chemistry calculations, which increases steeply as a function of the number of atoms in the system.  This is accomplished both by developing more efficient numerical algorithms and by improved theories and models that are intrinsically more affordable.  We are particularly interested in the behavior of electrons and holes in condensed-phase environments, where much less is known about the nature of excited states.  Our group is one of the principal developers of the Q-Chem software package for electronic structure calculations, and methods developed in our group are thereby rapidly disseminated into the broader chemistry community for use by practicing chemists.

More information on these and other projects can be found on Prof. Herbert's research group web page.

Recent Publications

A complete publication list is available from Professor Herbert's research web page. Some representative publications from the last few years are listed here.

  1. Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions.  K. Carter-Fenk and J. M. Herbert, Chem. Sci. 11, 6758 (2020).
  2. State-targeted energy projection:  A simple and robust approach to orbital relaxation of non-Aufbau self-consistent field solutions.  K. Carter-Fenk and J. M. Herbert, J. Chem. Theory Comput. 16, 5067 (2020).
  3. Fantasy versus reality in fragment-based quantum chemistry.  J. M. Herbert, J. Chem. Phys. 151, 170901 (2019).
  4. Atomic orbital implementation of extended symmetry-adapted perturbation theory (XSAPT) and benchmark calculations for large supramolecular complexes.  K. U. Lao and J. M. Herbert, J. Chem. Theory Comput. 14, 2955 (2018).
  5. Evidence for singlet fission driven by vibronic coherence in crystalline tetracene.  A. F. Morrison and J. M. Herbert, J. Phys. Chem. Lett. 8, 1442 (2017).
  6. The hydrated electron at the surface of neat liquid water appears to be indistinguishable from the bulk species.  M. P. Coons, Z.-Q. You, and J. M. Herbert, J. Am. Chem. Soc. 138, 10879 (2016).
  7. Beyond time-dependent density functional theory using only single excitations:  Methods for computational studies of excited states in complex systems.  J. M. Herbert, X. Zhang, A. F. Morrison, and J. Liu, Acc. Chem. Res. 49, 931 (2016).
  8. Energy decomposition analysis with a stable charge-transfer term for interpreting intermolecular interactions.  K. U. Lao and J. M. Herbert, J. Chem. Theory Comput. 12, 2569 (2016).
  9. Pair–pair approximation to the generalized many-body expansion:  An alternative to the four-body expansion for ab initio prediction of protein energetics via molecular fragmentation.  J. Liu and J. M. Herbert, J. Chem. Theory Comput. 12, 572 (2016).
  10. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction:  A spin-complete method for exploring excited-state potential energy surfaces.  X. Zhang and J. M. Herbert, J. Chem. Phys.143, 234107 (2015).
  11. Aiming for benchmark accuracy with the many-body expansion.  R. M. Richard, K. U. Lao, and J. M. Herbert,  Acc. Chem. Res. 47, 2828 (2014).
  12. Theoretical characterization of four distinct isomer types in hydrated-electron clusters and proposed assignments for photoelectron spectra of water cluster anions.  L. D. Jacobson and J. M. Herbert, J. Am. Chem. Soc. 133, 19889 (2011).
  13. Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces. A. W. Lange and J. M. Herbert, J. Phys. Chem. Lett. 1, 556 (2010).
  14. Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron. L. D. Jacobson and J. M. Herbert, J. Am. Chem. Soc. 132, 10000 (2010).
  15. Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the 1ππ* excitonic bright states. A. W. Lange and J. M. Herbert, J. Am. Chem. Soc. 131, 124115 (2009).

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