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Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design

https://doi.org/10.1021/acs.accounts.1c00789

Fuller, Jon ; An, Qi ; Fortunelli, Alessandro ; Goddard, William A. ( April 2022 , Accounts of Chemical Research)

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Mistrust Plugins You Must: A Large-Scale Study Of Malicious Plugins In WordPress Marketplaces

Kasturi, Ranjita Pai ; Fuller, Jon ; Sun, Yiting ; Chabklo, Omar ; Rodriguez, Andres ; Park, Jeman ; Saltaformaggio, Brendan ( January 2022 , Proceedings of the 31st USENIX Security Symposium)

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Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface

https://doi.org/10.1021/acs.chemmater.0c02701

Fuller, Jon ; Fortunelli, Alessandro ; Goddard, William A. ; An, Qi ( December 2020 , Chemistry of Materials)
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Room-Temperature Plastic Deformation in Diamond Nanopillars

https://doi.org/10.1016/j.matt.2020.04.003

Fuller, Jon ; An, Qi ( May 2020 , Matter)

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Characterizing local metallic bonding variation induced by external perturbation

https://doi.org/10.1039/C9CP05954G

Wang, Hongwei ; Fuller, Jon ; Chen, Peng ; Morozov, Sergey I. ; An, Qi ( January 2020 , Physical Chemistry Chemical Physics)

The subtle variation of metallic bonding, induced by external influence, plays an essential role in determining physical, mechanical, and chemical properties of metals. However, it is extremely difficult to describe this variation because of the delocalization nature of metallic bonding. Here, we utilize the reduced density gradient and topological analysis of electron density to capture the local metallic bonding variations (LMBV) caused by lattice distortion and carrier injection in many face-centered cubic (fcc) metals. We find that the LMBV determines the traits of fcc metals such as strength, malleability, and ductility. Moreover, the fcc metals can become more flexible/stronger with the electron/hole injection, providing an important guidance to tune metals for desired mechanical properties.
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