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The Journal of Physical Chemistry Letters|October 13, 2021
Structure, Energetics, and Spectra for the Oxygen Vacancy in Rutile: Prominence of the Ti-HO-Ti BondWilliam R Palfey, George R Rossman, William A GoddardProceedings of the National Academy of Sciences of the United States of America|March 7, 2002
Mechanism for antibody catalysis of the oxidation of water by singlet dioxygenDeepshikha Datta, Nagarajan Vaidehi, Xin Xu, et al.The Journal of Physical Chemistry. A|November 18, 2024
Methanol Formation in Hyperthermal Oxygen Collisions with Methane Clathrate IceRobert W Grayson, Konstantinos P Giapis, William A GoddardThe Journal of Physical Chemistry. A|May 2, 2007
pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent modelVyacheslav S Bryantsev, Mamadou S Diallo, William A GoddardThe Journal of Physical Chemistry Letters|July 6, 2017
Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold NanoparticlesTao Cheng, Yufeng Huang, Hai Xiao, et al.Physical Chemistry Chemical Physics : PCCP|October 20, 2020
A coarse-grain force field based on quantum mechanics (CGq FF) for molecular dynamics simulation of poly(ethylene glycol)-block-poly(ε-caprolactone) (PEG-b-PCL) micellesMaryam S Sadeghi, Mohammad Reza Moghbeli, William A GoddardJournal of the American Chemical Society|October 27, 2020
The Transition Metal Catalyzed [π2s + π2s + σ2s + σ2s] Pericyclic Reaction: Woodward-Hoffmann Rules, Aromaticity, and Electron FlowAlexander Q Cusumano, William A Goddard, Brian M StoltzChemical Communications (Cambridge, England)|August 7, 2014
A homolytic oxy-functionalization mechanism: intermolecular hydrocarbyl migration from M-R to vanadate oxoMu-Jeng Cheng, Robert J Nielsen, William A GoddardJournal of the American Chemical Society|December 31, 2015
Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)Hai Xiao, Tao Cheng, William A Goddard, et al.The Journal of Physical Chemistry Letters|August 16, 2015
Stability of NNO and NPO Nanotube CrystalsQi An, Hai Xiao, William A Goddard, et al.Pageof 76