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Real-Time Extension of TAO-DFT.
Tsai HY, Chai JD. Tsai HY, et al. Among authors: chai jd. Molecules. 2023 Oct 24;28(21):7247. doi: 10.3390/molecules28217247. Molecules. 2023. PMID: 37959667 Free PMC article.
TAO-DFT fictitious temperature made simple.
Chen BJ, Chai JD. Chen BJ, et al. Among authors: chai jd. RSC Adv. 2022 Apr 22;12(19):12193-12210. doi: 10.1039/d2ra01632j. eCollection 2022 Apr 13. RSC Adv. 2022. PMID: 35481082 Free PMC article.
TAO-DFT-Based Ab Initio Molecular Dynamics.
Li S, Chai JD. Li S, et al. Among authors: chai jd. Front Chem. 2020 Nov 5;8:589432. doi: 10.3389/fchem.2020.589432. eCollection 2020. Front Chem. 2020. PMID: 33251184 Free PMC article.
TAO-DFT with the Polarizable Continuum Model.
Seenithurai S, Chai JD. Seenithurai S, et al. Among authors: chai jd. Nanomaterials (Basel). 2023 May 10;13(10):1593. doi: 10.3390/nano13101593. Nanomaterials (Basel). 2023. PMID: 37242010 Free PMC article.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, Kussmann J, Lange AW, Lao KU, Levine DS, Liu J, McKenzie SC, Morrison AF, Nanda KD, Plasser F, Rehn DR, Vidal ML, You ZQ, Zhu Y, Alam B, Albrecht BJ, Aldossary A, Alguire E, Andersen JH, Athavale V, Barton D, Begam K, Behn A, Bellonzi N, Bernard YA, Berquist EJ, Burton HGA, Carreras A, Carter-Fenk K, Chakraborty R, Chien AD, Closser KD, Cofer-Shabica V, Dasgupta S, de Wergifosse M, Deng J, Diedenhofen M, Do H, Ehlert S, Fang PT, Fatehi S, Feng Q, Friedhoff T, Gayvert J, Ge Q, Gidofalvi G, Goldey M, Gomes J, González-Espinoza CE, Gulania S, Gunina AO, Hanson-Heine MWD, Harbach PHP, Hauser A, Herbst MF, Hernández Vera M, Hodecker M, Holden ZC, Houck S, Huang X, Hui K, Huynh BC, Ivanov M, Jász Á, Ji H, Jiang H, Kaduk B, Kähler S, Khistyaev K, Kim J, Kis G, Klunzinger P, Koczor-Benda Z, Koh JH, Kosenkov D, Koulias L, Kowalczyk T, Krauter CM, Kue K, Kunitsa A, Kus T, Ladjánszki I, Landau A, Lawler KV, Lefrancois D, Lehtola S, Li RR, Li YP, Liang J, Liebenthal M, Lin HH, Lin YS, Liu F, Liu KY, Loipersberger M, Luenser A, Manjanat… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: chai jd. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
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