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Page 1
Towards chemically accurate QM/MM simulations on GPUs.
J Mol Graph Model. 2020 May;96:107536. doi: 10.1016/j.jmgm.2020.107536. Epub 2020 Jan 16.
J Mol Graph Model. 2020.
PMID: 31981899
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…
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Epifanovsky E, et al. Among authors: rak a.
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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Calculation of Quantum Chemical Two-Electron Integrals by Applying Compiler Technology on GPU.
Tornai GJ, Ladjánszki I, Rák Á, Kis G, Cserey G.
Tornai GJ, et al. Among authors: rak a.
J Chem Theory Comput. 2019 Oct 8;15(10):5319-5331. doi: 10.1021/acs.jctc.9b00560. Epub 2019 Sep 24.
J Chem Theory Comput. 2019.
PMID: 31503475
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Robust Memristor Networks for Neuromorphic Computation Applications.
Hajtó D, Rák Á, Cserey G.
Hajtó D, et al. Among authors: rak a.
Materials (Basel). 2019 Oct 31;12(21):3573. doi: 10.3390/ma12213573.
Materials (Basel). 2019.
PMID: 31683537
Free PMC article.
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