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The Journal of Physical Chemistry. A|August 7, 2009
Computational study of copper(II) complexation and hydrolysis in aqueous solutions using mixed cluster/continuum modelsVyacheslav S Bryantsev, Mamadou S Diallo, William A GoddardProceedings of the National Academy of Sciences of the United States of America|November 22, 2012
Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptorAndrea Kirkpatrick, Jiyoung Heo, Ravinder Abrol, et al.The Journal of Physical Chemistry Letters|March 6, 2016
Resolution of the Band Gap Prediction Problem for Materials DesignJason M Crowley, Jamil Tahir-Kheli, William A GoddardACS Nano|December 23, 2020
Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia SynthesisQi An, Molly McDonald, Alessandro Fortunelli, et al.ACS Nano|March 15, 2021
Diverse Phases of Carbonaceous Materials from Stochastic SimulationsSusanna Monti, Giovanni Barcaro, William A Goddard, et al.Journal of the American Chemical Society|July 10, 2019
Identifying Active Sites for CO2 Reduction on Dealloyed Gold Surfaces by Combining Machine Learning with Multiscale SimulationsYalu Chen, Yufeng Huang, Tao Cheng, et al.The Journal of Physical Chemistry Letters|August 19, 2022
Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular JunctionsAdrian Olejnik, Bartłomiej Dec, William A Goddard, et al.The Journal of Physical Chemistry. A|April 23, 2011
Mechanism and kinetics for the initial steps of pyrolysis and combustion of 1,6-dicyclopropane-2,4-hexyne from ReaxFF reactive dynamicsLianchi Liu, Chen Bai, Huai Sun, et al.The Journal of Physical Chemistry. B|July 24, 2008
Calculation of solvation free energies of charged solutes using mixed cluster/continuum modelsVyacheslav S Bryantsev, Mamadou S Diallo, William A GoddardAccounts of Chemical Research|April 7, 2022
Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst DesignJon Fuller, Qi An, Alessandro Fortunelli, et al.Pageof 76