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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: scheurer m. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
Solving response expressions in the ADC/ISR framework.
Scheurer M, Papapostolou A, Fransson T, Norman P, Dreuw A, Rehn DR. Scheurer M, et al. J Chem Phys. 2023 Feb 28;158(8):084105. doi: 10.1063/5.0139721. J Chem Phys. 2023. PMID: 36859074
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, Schriber JB, Xie Y, Glick ZL, Sirianni DA, O'Brien JS, Waldrop JM, Kumar A, Hohenstein EG, Pritchard BP, Brooks BR, Schaefer HF 3rd, Sokolov AY, Patkowski K, DePrince AE 3rd, Bozkaya U, King RA, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Smith DGA, et al. Among authors: scheurer m. J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002. J Chem Phys. 2020. PMID: 32414239 Free PMC article.
Modeling Molecules under Pressure with Gaussian Potentials.
Scheurer M, Dreuw A, Epifanovsky E, Head-Gordon M, Stauch T. Scheurer M, et al. J Chem Theory Comput. 2021 Jan 12;17(1):583-597. doi: 10.1021/acs.jctc.0c01212. Epub 2020 Dec 22. J Chem Theory Comput. 2021. PMID: 33350311
NAMD goes quantum: an integrative suite for hybrid simulations.
Melo MCR, Bernardi RC, Rudack T, Scheurer M, Riplinger C, Phillips JC, Maia JDC, Rocha GB, Ribeiro JV, Stone JE, Neese F, Schulten K, Luthey-Schulten Z. Melo MCR, et al. Among authors: scheurer m. Nat Methods. 2018 May;15(5):351-354. doi: 10.1038/nmeth.4638. Epub 2018 Mar 26. Nat Methods. 2018. PMID: 29578535 Free PMC article.
21 results