John Herbert

John Herbert
John Herbert
Divisional Affiliation: Physical, Theoretical, Chemical Physics
Office: 412 CBEC Building
Phone: 614-292-6851


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.

Schroedinger's cat, in acrylic paint Molecular orbitals in the condensed phase Potential energy surfaces for photo-excited uracil in aqueous solution

Research Overview

Electronic structure theory and molecular quantum mechanics

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 can be accomplished either by developing more efficient numerical algorithms, or by developing better theories or models that are intrinsically lower-scaling.  Any reduction in cost makes quantum chemistry amenable to larger systems or longer simulation time scales, and a key goal of our group is to bring quantitative electronic structure theory to bear on macromolecular systems and condensed-phase environments.  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 disemminated 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.



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. Low-scaling quantum chemistry approach to excited-state properties via an ab initio exciton model: Application to excitation energy transfer in a self-assembled nanotube.  A. F. Morrison and J. M. Herbert, J. Phys. Chem. Lett. 6, 4390 (2015)
  2. Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: The XSAPT family of methods.  K. U. Lao and J. M. Herbert, J. Phys. Chem. A. 119, 235 (2015).
  3. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.  X. Zhang and J. M. Herbert, J. Chem. Phys. 141, 064104 (2014).
  4. 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).
  5. A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory.  R. M. Richard and J. M. Herbert, J. Chem. Phys. 137, 064113 (2012).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009).