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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: yu jm. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.
Balasubramani SG, Chen GP, Coriani S, Diedenhofen M, Frank MS, Franzke YJ, Furche F, Grotjahn R, Harding ME, Hättig C, Hellweg A, Helmich-Paris B, Holzer C, Huniar U, Kaupp M, Marefat Khah A, Karbalaei Khani S, Müller T, Mack F, Nguyen BD, Parker SM, Perlt E, Rappoport D, Reiter K, Roy S, Rückert M, Schmitz G, Sierka M, Tapavicza E, Tew DP, van Wüllen C, Voora VK, Weigend F, Wodyński A, Yu JM. Balasubramani SG, et al. Among authors: yu jm. J Chem Phys. 2020 May 14;152(18):184107. doi: 10.1063/5.0004635. J Chem Phys. 2020. PMID: 32414256 Free PMC article.
Natural determinant reference functional theory.
Yu JM, Tsai J, Rajabi A, Rappoport D, Furche F. Yu JM, et al. J Chem Phys. 2024 Jan 28;160(4):044102. doi: 10.1063/5.0180319. J Chem Phys. 2024. PMID: 38252940
TURBOMOLE: Today and Tomorrow.
Franzke YJ, Holzer C, Andersen JH, Begušić T, Bruder F, Coriani S, Della Sala F, Fabiano E, Fedotov DA, Fürst S, Gillhuber S, Grotjahn R, Kaupp M, Kehry M, Krstić M, Mack F, Majumdar S, Nguyen BD, Parker SM, Pauly F, Pausch A, Perlt E, Phun GS, Rajabi A, Rappoport D, Samal B, Schrader T, Sharma M, Tapavicza E, Treß RS, Voora V, Wodyński A, Yu JM, Zerulla B, Furche F, Hättig C, Sierka M, Tew DP, Weigend F. Franzke YJ, et al. Among authors: yu jm. J Chem Theory Comput. 2023 Oct 24;19(20):6859-6890. doi: 10.1021/acs.jctc.3c00347. Epub 2023 Jun 29. J Chem Theory Comput. 2023. PMID: 37382508 Free PMC article. Review.
Brominated Luciferins Are Versatile Bioluminescent Probes.
Steinhardt RC, Rathbun CM, Krull BT, Yu JM, Yang Y, Nguyen BD, Kwon J, McCutcheon DC, Jones KA, Furche F, Prescher JA. Steinhardt RC, et al. Among authors: yu jm. Chembiochem. 2017 Jan 3;18(1):96-100. doi: 10.1002/cbic.201600564. Epub 2016 Dec 8. Chembiochem. 2017. PMID: 27930848 Free PMC article.
809 results