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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 22, 2025
Vibrational Partition Functions from Bond Order and Populations RelationshipsBarbaro Zulueta, John A KeithChemical Science|February 28, 2025
A focus on delocalization error poisoning the density-functional many-body expansionBarbaro Zulueta, John A KeithThe Journal of Chemical Physics|February 24, 2025
Zero-point energies from bond orders and populations relationshipsBarbaro Zulueta, Colin D Rude, Jesse A Mangiardi, et al.Journal of Chemical Theory and Computation|July 18, 2022
A Bond-Energy/Bond-Order and Populations RelationshipBarbaro Zulueta, Sonia V Tulyani, Phillip R Westmoreland, et al.The Journal of Physical Chemistry. A|November 24, 2020
Three-Body Dispersion Corrections to the Spherical Atom Model: The PFD-3B Density FunctionalGeorge A Petersson, Michael J Frisch, Frank Dobek, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 17, 2010
Atomic-level elucidation of the initial stages of self-assembled monolayer metallization and nanoparticle formationJohn A Keith, Timo JacobChemical Science|August 30, 2018
A paramedic treatment for modeling explicitly solvated chemical reaction mechanismsYasemin Basdogan, John A KeithChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 3, 2017
Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean ForceMitchell C Groenenboom, John A KeithJournal of the American Chemical Society|April 25, 2012
Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2John A Keith, Emily A CarterAngewandte Chemie (International Ed. in English)|October 17, 2009
The mechanism of the Wacker reaction: a tale of two hydroxypalladationsJohn A Keith, Patrick M HenryPageof 5