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Journal of the American Chemical Society|November 1, 2024
The Reaction Mechanism and Rates at Ru Single-Atom Catalysts for Hydrogenation of Biomass BHMF to Produce BHMTHF for Renewable PolymersLiyuan Huai, Jian Zhang, William A GoddardNano Letters|April 22, 2016
Two-Dimensional Halide Perovskites: Tuning Electronic Activities of DefectsYuanyue Liu, Hai Xiao, William A GoddardJournal of the American Chemical Society|May 12, 2018
In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1- xFe xOOH) Catalysts for Oxygen Evolution ReactionHyeyoung Shin, Hai Xiao, William A GoddardThe Journal of Physical Chemistry. B|March 29, 2007
Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulationsIoana Cozmuta, Mario Blanco, William A GoddardProceedings of the National Academy of Sciences of the United States of America|March 15, 2019
Reaction intermediates during operando electrocatalysis identified from full solvent quantum mechanics molecular dynamicsTao Cheng, Alessandro Fortunelli, William A GoddardJournal of the American Chemical Society|October 12, 2016
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit WaterTao Cheng, Hai Xiao, William A GoddardNature Communications|July 15, 2023
Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxidesZeyu Wang, William A Goddard, Hai XiaoPhysical Review Letters|September 13, 2014
Atomistic explanation of shear-induced amorphous band formation in boron carbideQi An, William A Goddard, Tao ChengPlos Computational Biology|March 31, 2016
Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional ImplicationsVaclav Cvicek, William A Goddard, Ravinder AbrolJournal of the American Chemical Society|August 17, 2017
Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing PerformanceTao Cheng, Hai Xiao, William A GoddardPageof 76