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The Journal of Chemical Physics|October 26, 2010
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 spectrumLeif D Jacobson, John M HerbertThe Journal of Chemical Physics|January 7, 2005
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectoriesJohn M Herbert, Martin Head-GordonJournal of Chemical Theory and Computation|April 7, 2016
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular InteractionsKa Un Lao, John M HerbertPhysical Chemistry Chemical Physics : PCCP|October 22, 2005
Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolationJohn M Herbert, Martin Head-GordonJournal of the American Chemical Society|June 29, 2021
Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water InterfaceSuranjan K Paul, John M HerbertJournal of Chemical Theory and Computation|November 19, 2025
Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell MoleculesAvik Kumar Ojha, John M HerbertJournal of the American Chemical Society|October 27, 2011
Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anionsLeif D Jacobson, John M HerbertThe Journal of Physical Chemistry Letters|November 6, 2015
Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled NanotubeAdrian F Morrison, John M HerbertJournal of Chemical Theory and Computation|November 27, 2015
Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?Ryan M Richard, John M HerbertPhysical Chemistry Chemical Physics : PCCP|October 27, 2020
Reinterpreting π-stackingKevin Carter-Fenk, John M HerbertPageof 15