Mail:
Dept. of Chemistry
Ohio State University
100 W. 18th Ave.
Columbus, OH 43210

Office:
2114 Newman &
Wolfrom

Email:
herbert@
chemistry.ohio-state.edu

Publications — John M. Herbert

Jump to: [2010] [2006] [2002]

2013

56. Efficient monomer-based quantum chemistry methods for molecular and ionic clusters.
L.D. Jacobson, R.M. Richard, K.U. Lao, and J.M. Herbert Annu. Rep. Comput. Chem. (in press).
[Abstract]
55. Many-body expansion with overlapping fragments: Analysis of two approaches.
R.M. Richard and J.M. Herbert J. Chem. Theory Comput. 9, 1408–1416 (2013).
[Abstract] [DOI] [PDF]

2012

54. Improving generalized Born models by exploiting connections to polarizable continuum models. II. Corrections for salt effects.
A.W. Lange and J.M. Herbert J. Chem. Theory Comput. 8, 4381–4392 (2012).
[Abstract] [DOI] [PDF]
53. Accurate intermolecular interactions at dramatically reduced cost: XPol+SAPT with empirical dispersion.
K.U. Lao and J.M. Herbert J. Phys. Chem. Lett. 3, 3241–3248 (2012).
[Abstract] [DOI] [PDF]
52. 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, 064113:1–17 (2012).
[Abstract] [DOI] [PDF]
51. Improving generalized Born models by exploiting connections to polarizable continuum models. I. An improved effective Coulomb operator.
A.W. Lange and J.M. Herbert J. Chem. Theory Comput. 8, 1999–2011 (2012).
[Abstract] [DOI] [PDF]
50. Rapid computation of intermolecular interactions in molecular and ionic clusters: Self-consistent polarization plus symmetry-adapted perturbation theory.
J.M. Herbert, L.D. Jacobson, K.U. Lao, and M.A. Rohrdanz, Phys. Chem. Chem. Phys. 14, 7679–7699 (2012).
[Abstract] [DOI] [PDF]
49. Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.
K.U. Lao and J.M. Herbert, J. Phys. Chem. A 116, 3042–3047 (2012).
[Abstract] [DOI] [PDF]

2011

48. Structure of the aqueous electron: Assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.
J.M. Herbert and L.D. Jacobson, J. Phys. Chem. A 115, 14470–14483 (2011).
[Abstract] [DOI] [PDF]
47. 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, 19889–19899 (2011).
[Abstract] [DOI] [PDF]
46. A simple algorithm for determining orthogonal, self-consistent excited-state wave functions for a state-specific Hamiltonian: Application to the optical spectrum of the aqueous electron.
L.D. Jacobson and J.M. Herbert, J. Chem. Theory Comput. 7, 2085–2093 (2011).
[Abstract] [DOI] [PDF]
45. Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models.
A.W. Lange and J.M. Herbert, Chem. Phys. Lett. 509, 77–87 (2011).
[Abstract] [DOI] [PDF]
44. A simple polarizable continuum solvation model for electrolyte solutions.
A.W. Lange and J.M. Herbert, J. Chem. Phys. 134, 204110:1–15 (2011).
[Abstract] [DOI] [PDF]
43. Time-dependent density-functional description of the ¹L_a state in polycyclic aromatic hydrocarbons: Charge-transfer character in disguise?
R.M. Richard and J.M. Herbert, J. Chem. Theory Comput. 7, 1296–1306 (2011).
[Abstract] [DOI] [PDF]
42. Comment on "Does the hydrated electron occupy a cavity?".
L.D. Jacobson and J.M. Herbert, Science 331, 1387 (2011).
[Abstract] [DOI] [PDF]
41. Response to "Comment on 'A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach"'.
A.W. Lange and J.M. Herbert, J. Chem. Phys. 134, 117102:1–2 (2011).
[Abstract] [DOI] [PDF]
40. An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion.
L.D. Jacobson and J.M. Herbert, J. Chem. Phys. 134, 094118:1–17 (2011).
(Selected by JCP as an "Editor's Choice for 2011".)
[Abstract] [DOI] [PDF]
39. Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron.
J.M. Herbert and L.D. Jacobson, Int. Rev. Phys. Chem. 30, 1–48 (2011).
[Abstract] [DOI] [PDF]

2010

38. A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach.
A.W. Lange and J.M. Herbert, J. Chem. Phys. 133, 244111:1–18 (2010).
[Abstract] [DOI] [PDF]
37. Noncovalent interactions in extended systems described by the effective fragment potential method: Theory and application to nucleobase oligomers.
D. Ghosh, D. Kosenkov, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W. Schmidt, L.V. Slipchenko, and A.I. Krylov, J. Phys. Chem. A 114, 12739–12754 (2010).
[Abstract] [DOI] [PDF]
36. A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum.
L.D. Jacobson and J.M. Herbert, J. Chem. Phys. 133, 154506:1–19 (2010).
[Abstract] [DOI] [PDF]
35. 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, 10000–10002 (2010).
[Abstract] [DOI] [PDF]
34. Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces.
A.W. Lange and J.M. Herbert, J. Phys. Chem. Lett. 1, 556–561 (2010).
[Abstract] [DOI] [PDF]

2009

33. The role of the neutral water potential in determining the properties of anionic water clusters.
J.M. Herbert, L.D. Jacobson, and C.F. Williams, in Molecular Potential Energy Surfaces in Many Dimensions, ed. by M.M. Law and A. Ernesti, Collaborative Computational Project on Molecular Quantum Dynamics (CCP6), Daresbury, United Kingdom (2009), pages 28–38.
[Abstract] [PDF]
32. The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations.
L.D. Jacobson, C.F. Williams, and J.M. Herbert, J. Chem. Phys. 130, 124115:1–18 (2009).
[Abstract] [DOI] [PDF]
31. 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, 3913–3922 (2009).
[Abstract] [DOI] [PDF]
30. 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, 054112:1–8 (2009).
(One of JCP's most downloaded articles in February, 2009.)
[Abstract] [DOI] [PDF]

2008

29. Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.
M.A. Rohrdanz and J.M. Herbert, J. Chem. Phys. 129, 034107:1–8 (2008).
[Abstract] [DOI] [PDF]
28. Influence of structure on electron correlation effects and electron–water dispersion interactions in anionic water clusters.
C.F. Williams and J.M. Herbert, J. Phys. Chem. A 112, 6171–6178 (2008).
[Abstract] [DOI] [PDF]
27. Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
A.W. Lange, M.A. Rohrdanz, and J.M. Herbert, J. Phys. Chem. B (Letter) 112, 6304–6308 (2008).
(Erratum: 112, 7345 (2008).)
[Abstract] [DOI] [PDF]
26. Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine.
P.M. Hare, C.T. Middleton, K.I. Mertel, J.M. Herbert, and B. Kohler, Chem. Phys. 347, 383–392 (2008).
(Special issue in honor of Wolfgang Domcke.)
[Abstract] [DOI] [PDF]

2007

25. Simple methods to reduce charge-transfer contamination in time-dependent density-functional calculations of clusters and liquids.
A. Lange and J.M. Herbert, J. Chem. Theory Comput. 3, 1680–1690 (2007)
(One of JCTC's most-acessed articles in 2007.)
[Abstract] [DOI] [PDF]
24. Infrared photodissociation of a water molecule from a flexible molecule–H₂O complex: Rates and conformational product yields following XH stretch excitation.
J.R. Clarkson, J.M. Herbert, and T.S. Zwier, J. Chem. Phys. 126, 134306:1–15 (2007).
[Abstract] [DOI] [PDF]
23. Magnitude and significance of the higher-order reduced density matrix cumulants.
J.M. Herbert, Int. J. Quantum Chem. 107, 703–711 (2007).
[Abstract] [DOI] [PDF]
22. Cumulants, extensivity, and the connected formulation of the contracted Schrödinger equation.
J.M. Herbert and J.E. Harriman, in Reduced Density Matrix Mechanics with Applications to Many-Electron Atoms and Molecules, ed. by D.A. Mazziotti, Adv. Chem. Phys. 134, 261–292 (2007).
[Abstract] [PDF]

2006

21. Charge penetration and the origin of large O–H vibrational red-shifts in hydrated-electron clusters, (H₂O)_n^–.
J.M. Herbert and M. Head-Gordon, J. Am. Chem. Soc. 128, 13932–13939 (2006).
[Abstract] [DOI] [PDF]
20. First-principles, quantum-mechanical simulations of electron solvation by a water cluster.
J.M. Herbert and M. Head-Gordon, Proc. Natl. Acad. Sci. USA 103, 14282–14287 (2006).
(Featured in the "Editor's Choice" section of Science magazine.)
[Abstract] [DOI] [PDF]
19. Advances in methods and algorithms in a modern quantum chemistry program package.
Y. Shao, L.F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S.T. Brown, A.T.B. Gilbert, L.V. Slipchenko, S.V. Levchenko, D.P. O'Neill, R.A. DiStasio Jr., R.C. Lochan, T. Wang, G.J.O. Beran, N.A. Besley, J.M. Herbert, C.Y. Lin, T. van Voorhis, S.H. Chien, A. Sodt, R.P. Steele, V.A. Rassolov, P.E. Maslen, P.P. Korambath, R.D. Adamson, B. Austin, J. Baker, E.F.C. Byrd, H. Dachsel, R.J. Doerksen, A. Dreuw, B.D. Dunietz, A.D. Dutoi, T.R. Furlani, S.R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R.Z. Khalliulin, P. Klunzinger, A.M. Lee, M.S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E.I. Proynov, P.A. Pieniazek, Y.M. Rhee, J. Ritchie, E. Rosta, C.D. Sherrill, A.C. Simmonett, J.E. Subotnik, H.L. Woodcock III, W. Zhang, A.T. Bell, A.K. Chakraborty, D.M. Chipman, F.J. Keil, A. Warshel, W.J. Hehre, H.F. Schaefer III, J. Kong, A.I. Krylov, P.M.W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172–3191 (2006).
(Official citation for Q-Chem, v. 3.0.)
[Abstract] [DOI] [PDF]
18. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.
J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 68–78 (2006).
[Abstract] [DOI] [PDF]

2005

17. Stabilization and rovibronic spectra of the T-shaped and linear conformers of the ground state of a weakly bound rare gas–homonuclear dihalogen complex: He⋅⋅⋅Br₂.
D.S. Boucher, D.B. Strasfeld, R.A. Loomis, J.M. Herbert, S.E. Ray, and A.B. McCoy, J. Chem. Phys. 123, 104312:1–14 (2005).
[Abstract] [DOI] [PDF]
16. Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation.
J.M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 7, 3269–3275 (2005).
(Selected by PCCP as a "Hot Article".)
[Abstract] [DOI] [PDF]
15. Calculation of electron detachment energies for water cluster anions: An appraisal of electronic structure methods, with application to (H₂O)₂₀^– and (H₂O)₂₄^–.
J.M. Herbert and M. Head-Gordon, J. Phys. Chem. A 109, 5217–5229 (2005).
[Abstract] [DOI] [PDF]
14. Response to "Comment on 'Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories'" [J. Chem. Phys. 123, 027101 (2005)].
J.M. Herbert and M. Head-Gordon, J. Chem. Phys. 123, 027102:1–2 (2005).
[Abstract] [DOI] [PDF]

2004

13. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories.
J.M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542:1–15 (2004).
[Abstract] [DOI] [PDF]
12. Unimolecular rearrangement of trans-FONO to FNO₂. A possible model system for atmospheric nitrate formation.
G.B. Ellison, J.M. Herbert, A.B. McCoy, J.F. Stanton, and P.G. Szalay., J. Phys. Chem. A (Letter) 108, 7639–7642 (2004).
[Abstract] [DOI] [PDF]

2003

11. Self-interaction in natural orbital functional theory.
J.M. Herbert and J.E. Harriman, Chem. Phys. Lett. 382, 142–149 (2003).
[Abstract] [DOI] [PDF]
10. N-representability and variational stability in natural orbital functional theory.
J.M. Herbert and J.E. Harriman, J. Chem. Phys. 118, 10835–10846 (2003).
[Abstract] [DOI] [PDF]

2002

9. Renormalized ladder-type expansions for many-particle propagators.
J.M. Herbert, Phys. Rev. A 66, 052502:1–12 (2002).
[Abstract] [DOI] [PDF]
8. Extensivity and the contracted Schrödinger equation.
J.M. Herbert and J.E. Harriman, J. Chem. Phys. 117, 7464–7481 (2002).
[Abstract] [DOI] [PDF]
7. Comparison of two-electron densities reconstructed from one-electron density matrices.
J.M. Herbert and J.E. Harriman, Int. J. Quantum Chem. 90, 355–369 (2002).
(Special issue dedicated to Per-Olov Löwdin.)
[Abstract] [DOI] [PDF]
6. Contraction relations for Grassmann products of reduced density matrices and implications for density matrix reconstruction.
J.M. Herbert and J.E. Harriman, Phys. Rev. A 65, 022511:1–18 (2002).
[Abstract] [DOI] [PDF]

2000

5. Ab initio investigation of electron detachment in dicarboxylate dianions.
J.M. Herbert and J.V. Ortiz, J. Phys. Chem. A 104, 11786–11795 (2000).
[Abstract] [DOI] [PDF]

1999

4. Structure and spectroscopy of Ne_nSH (Ã ²Σ+) complexes using adiabatic diffusion Monte Carlo (ADMC).
H.-S. Lee, J.M. Herbert, and A.B. McCoy, J. Chem. Phys. 111, 9203–9212 (1999).
[Abstract] [DOI] [PDF]
3. Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes.
H.-S. Lee, J.M. Herbert, and A.B. McCoy, J. Chem. Phys. (Communication) 110, 5481–5484 (1999).
[Abstract] [DOI] [PDF]

1998

2. Symbolic implementation of arbitrary-order perturbation theory using computer algebra: Application to vibrational-rotational analysis of diatomic molecules.
J.M. Herbert and W.C. Ermler, Comput. Chem. 22, 169–184 (1998).
[Abstract] [DOI] [PDF]

1997

1. A general formula for Rayleigh-Schrödinger perturbation energy utilizing a power series expansion of the quantum mechanical Hamiltonian
J.M. Herbert, Technical Memorandum No. 222, Mathematics and Computer Science Division, Argonne National Laboratory (1997).
[Abstract] [PDF]

Last modified March 15, 2013

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