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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, Manja… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: manjanath a. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
Enhancing Singlet Fission Coupling with Nonbonding Orbitals.
Manjanath A, Yang CH, Kue K, Wang CI, Claudio GC, Hsu CP. Manjanath A, et al. J Chem Theory Comput. 2022 Feb 8;18(2):1017-1029. doi: 10.1021/acs.jctc.1c00868. Epub 2022 Jan 4. J Chem Theory Comput. 2022. PMID: 34982933
Diffusive nature of thermal transport in stanene.
Nissimagoudar AS, Manjanath A, Singh AK. Nissimagoudar AS, et al. Among authors: manjanath a. Phys Chem Chem Phys. 2016 May 25;18(21):14257-63. doi: 10.1039/c5cp07957h. Phys Chem Chem Phys. 2016. PMID: 27169141
Creation of Mo/Tc@C60 and Au@C60 and molecular-dynamics simulations.
Ohtsuki T, Manjanath A, Ohno K, Inagaki M, Sekimoto S, Kawazoe Y. Ohtsuki T, et al. Among authors: manjanath a. RSC Adv. 2021 Jun 1;11(32):19666-19672. doi: 10.1039/d0ra10196f. eCollection 2021 May 27. RSC Adv. 2021. PMID: 35479210 Free PMC article.
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