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5 results in Keywords: Cluster Expansion

Inorganic Chemistry

Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study

Daniel Pope, Aurora Clark, Micah Prange, Kevin Rosso

Version 1 posted 25 February 2020

595

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Materials Science

kMCpy: A Python Package to Simulate Transport Properties in Solids with Kinetic Monte Carlo

Zeyu Deng, Tara P. Mishra, Weihang Xie, Daanyal Ahmed Saeed, Gopalakrishnan Sai Gautam, Pieremanuele Canepa

Version 1 posted 21 December 2022

1,134

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High-throughput compositional screening of PdxTi1–xHy and PdxNb1–xHy hydrides for CO2 reduction

Changzhi Ai, Jin Hyun Chang, Alexander Sougaard Tygesen, Tejs Vegge, Heine Anton Hansen

Version 1 posted 24 August 2023

175

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Impact of Hydrogen Concentration for CO2 reduction on PdHx

Changzhi Ai, Jinhyun Chang, Alexander Tygesen, Tejs Vegge, Heine Anton Hansen

Version 2 posted 25 August 2023

351

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Enhancing the Stability and Performance of Ni-rich Cathode Materials through Ta Doping: A Combined Theoretical and Experimental Study

Frederike Monsees, Casimir Misiewicz, Mert Dalkilic, Diddo Diddens, Andreas Heuer

Version 1 posted 24 September 2024

125

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