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Recent developments in the PySCF program package.
Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Sun Q, et al. Among authors: pulkin a. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides.
Barja S, Refaely-Abramson S, Schuler B, Qiu DY, Pulkin A, Wickenburg S, Ryu H, Ugeda MM, Kastl C, Chen C, Hwang C, Schwartzberg A, Aloni S, Mo SK, Frank Ogletree D, Crommie MF, Yazyev OV, Louie SG, Neaton JB, Weber-Bargioni A. Barja S, et al. Among authors: pulkin a. Nat Commun. 2019 Jul 29;10(1):3382. doi: 10.1038/s41467-019-11342-2. Nat Commun. 2019. PMID: 31358753 Free PMC article.
Atomic scale microstructure and properties of Se-deficient two-dimensional MoSe2.
Lehtinen O, Komsa HP, Pulkin A, Whitwick MB, Chen MW, Lehnert T, Mohn MJ, Yazyev OV, Kis A, Kaiser U, Krasheninnikov AV. Lehtinen O, et al. Among authors: pulkin a. ACS Nano. 2015 Mar 24;9(3):3274-83. doi: 10.1021/acsnano.5b00410. Epub 2015 Mar 11. ACS Nano. 2015. PMID: 25748134 Free article.