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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: bao p. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
On the Interfragment Exchange in the X-Pol Method.
Cembran A, Bao P, Wang Y, Song L, Truhlar DG, Gao J. Cembran A, et al. Among authors: bao p. J Chem Theory Comput. 2010;6(8):2469-2476. doi: 10.1021/ct100268p. J Chem Theory Comput. 2010. PMID: 20730021 Free PMC article.
Dipole preserving and polarization consistent charges.
Zhang P, Bao P, Gao J. Zhang P, et al. Among authors: bao p. J Comput Chem. 2011 Jul 30;32(10):2127-39. doi: 10.1002/jcc.21795. Epub 2011 May 3. J Comput Chem. 2011. PMID: 21541954 Free PMC article.
541 results