Bio
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. Density functional theory for van der Waals complexes: Size matters. M. Gray and J. M. Herbert, Annu. Rep. Comput. Chem. 20, 1 (2024).
2. A new parameterization of the DFT/CIS method with applications to core-level spectroscopy. A. Mandal, E. Berquist, and J. M. Herbert, J. Chem. Phys. 161, 044114 (2024).
3. Spectroscopy and dynamics of the hydrated electron at the water/air interface. C. J. C. Jordan, M. P. Coons, J. M. Herbert, and J. R. R. Verlet, Nature Commun. 15, 182 (2024).
4. Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration. D. R. Broderick and J. M. Herbert, J. Chem. Phys. 159, 174801 (2023).
5. Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response. J. M. Herbert, Y. Zhu, B. Alam, and A. K. Ojha, J. Chem. Theory Comput. 19, 6745 (2023).
6. Fragment-based calculations of enzymatic thermochemistry require dielectric boundary conditions. P. E. Bowling, D. R. Broderick, and J. M. Herbert, J. Phys. Chem. Lett. 14, 3826 (2023).
7. Academic free speech or right-wing grievance? J. M. Herbert, Digital Discov. 2, 260 (2023).
8. Words matter: On the debate over free speech, inclusivity, and academic excellence. J. M. Herbert, M. Head-Gordon, H. P. Hratchian, T. Head-Gordon, R. E. Amaro, A. Aspuru-Guzik, R. Hoffmann, C. A. Parish, C. M. Payne, and T. Van Voorhis, J. Phys. Chem. Lett. 13, 7100 (2022).
9. Detection and correction of delocalization errors for electron and hole polarons using density-corrected DFT. B. Rana, M. P. Coons, and J. M. Herbert, J. Phys. Chem. Lett. 13, 5275 (2022).
10. Predicting and understanding non-covalent interactions using novel forms of symmetry-adapted perturbation theory. K. Carter-Fenk, K. U. Lao, and J. M. Herbert, Acc. Chem. Res. 54, 3679 (2021).
11. Neat, simple, and wrong: Debunking electrostatic fallacies regarding noncovalent interactions. J. M. Herbert, J. Phys. Chem. A 125, 7125 (2021).
12. Probing interfacial effects on ionization energies: The surprising banality of anion–water hydrogen bonding at the air/water interface. S. K. Paul and J. M. Herbert, J. Am. Chem. Soc. 143, 10189 (2021).
13. Dielectric continuum methods for quantum chemistry. J. M. Herbert. WIREs Comput. Mol. Sci. 11, e1519 (2021).
14. 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).
15. Fantasy versus reality in fragment-based quantum chemistry. J. M. Herbert, J. Chem. Phys. 151, 170901 (2019).
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