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The properties of interfaces determine many of the macroscopic characteristics of a broad range of important engineering materials, from heterogeneous catalysts to batteries, and in recent years, first principles calculations have emerged as powerful tools for elucidating these properties at the atomic scale. These ab initio calculations are capable of determining structural and energetic properties of interfaces that are difficult, if not impossible, to access experimentally, and in some cases, the calculations have been used to identify new materials with superior properties.
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JOURNAL OF PHYSICAL CHEMISTRY Cno. 4 (2024): 1621-1632
Gaurav Deshmukh, Noah J. Wichrowski,Nikolaos Evangelou,Pushkar G. Ghanekar,Siddharth Deshpande,Ioannis G. Kevrekidis,Jeffrey Greeley
npj Computational Materialsno. 1 (2024): 1-11
CATALYSIS SCIENCE & TECHNOLOGYno. 9 (2024): 2580-2592
SCIENCE ADVANCESno. 6 (2024): eadi0175-eadi0175
ANGEWANDTE CHEMIE-INTERNATIONAL EDITIONno. 5 (2024): e202312747-e202312747
Proceedings of the National Academy of Sciences of the United States of Americano. 49 (2023): e2308458120-e2308458120
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