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The properties of a material are highly dependent on the crystal structure. We develop ab initio theory capable to predict new structures, utilizing the search tools to explore the configurational space based on genetic algorithm methods, random search methods, data mine approaches, topological modeling methods, and metadynamics. We employ this method to study the structure of the novel complex light metal hydrides as well as to investigate the H₂ dissociation on the metal hydride surfaces. Predicting crystal structures is a computational time-consuming task, therefore we spend a lot of time on optimizing the computational methods.
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JOURNAL OF PHYSICS D-APPLIED PHYSICSno. 18 (2024)
Hanane Lahraichi,Moussa Kibbou,Zakaryae Haman, Samira Bouhou,Ismail Essaoudi,Rajeev Ahuja,Abdelmajid Ainane
Chengan Lei, Shiyu Cao, Zelong Gong,Xinru Li,Yandong Ma,Jian Gao,Jianqiang Bi,Rajeev Ahuja,Zhao Qian
JOURNAL OF MATERIALS CHEMISTRY Cno. 6 (2024): 2156-2164
Hardik L. Kagdada,Basant Roondhe, Vaishali Roondhe,Shweta D. Dabhi,Wei Luo,Dheeraj K. Singh,Rajeev Ahuja
ADVANCED ENERGY AND SUSTAINABILITY RESEARCHno. 1 (2024): n/a-n/a
CHEMICAL ENGINEERING JOURNAL (2024): 147518-147518
Applied Surface Science Advances (2023): 100433-100433
ENERGY & FUELSno. 19 (2023): 15116-15126
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