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Proceedings 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 GoddardPhysical Chemistry Chemical Physics : PCCP|May 22, 2019
Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surfaceJon Fuller, Alessandro Fortunelli, William A Goddard, et al.ACS 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|November 28, 2018
QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia SynthesisQi An, Yidi Shen, Alessandro Fortunelli, et al.Journal of the American Chemical Society|April 10, 2020
Si-Doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and TemperaturesQi An, Molly Mcdonald, Alessandro Fortunelli, et al.Accounts 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.Nanoscale|February 17, 2015
Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent propertiesAlessandro Fortunelli, William A Goddard, Luca Sementa, et al.Nanoscale|December 4, 2023
Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogelsGiorgio Conter, Kailu Xiao, Xianqian Wu, et al.ACS Applied Materials & Interfaces|August 29, 2024
Functionalized Amorphous Carbon Materials via Reactive Molecular Dynamics SimulationsGiorgio Conter, Susanna Monti, Giovanni Barcaro, et al.Pageof 217