A paper written by graduate students as the final project for Professor Anastassia Alexandrova’s 2020 “Computational Methods for Chemists” class (Chem 126/226) was recently published in the Journal of Physical Chemistry C.
Their paper titled “Understanding the Hardness of Doped WB4.2”, was published on April 23, 2021, as part of journal’s virtual special issue “Alexander Boldyrev Festschrift”.
The authors are graduate students Kirill D. Shumilov (Alexandrova group), Zerina Mehmedovic (Schwartz group), Hang Yin (former undergraduate student researcher, Alexandrova group), Patricia Poths (Alexandrova group), Selbi Nuryyeva (Houk and Yang groups), Ieva Liepuoniute (García-Garibay and Houk groups), Chelsea Jang (Guo group), Isabelle Winardi (Rubin group), and Professor Anastassia N. Alexandrova (pictured above).
The student authors – (from top left clockwise) Kirill Shumilov, Zerina Mehmedovic, Hang Yin, Patricia Poths, Selbi Nuryyeva, Ieva Liepuonite, Chelsea Jang, and Isabelle Winardi.
The class investigated the electronic mechanism of the effect of transition metal doping on the intrinsic hardness of WB4.2 – an ultra hard boride previously discovered by UCLA physical chemists Professors Ric Kaner and Sarah Tolbert.
The group thanks Dr. Max Kopelevich for the technical support and computer resources.
Penny Jennings, UCLA Department of Chemistry & Biochemistry, penny@chem.ucla.edu.
