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Basis Set Selection for Molecular Core-Level GW Calculations.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. Among authors: kunitsa a. J Chem Theory Comput. 2022 Aug 9;18(8):4919-4926. doi: 10.1021/acs.jctc.2c00247. Epub 2022 Jul 11. J Chem Theory Comput. 2022. PMID: 35816679
Scalable Molecular GW Calculations: Valence and Core Spectra.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. Among authors: kunitsa a. J Chem Theory Comput. 2021 Dec 14;17(12):7504-7517. doi: 10.1021/acs.jctc.1c00738. Epub 2021 Dec 2. J Chem Theory Comput. 2021. PMID: 34855381
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, M… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: kunitsa a. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions.
Mejia-Rodriguez D, Kunitsa AA, Fulton JL, Aprà E, Govind N. Mejia-Rodriguez D, et al. Among authors: kunitsa aa. J Phys Chem A. 2023 Nov 23;127(46):9684-9694. doi: 10.1021/acs.jpca.3c04419. Epub 2023 Nov 8. J Phys Chem A. 2023. PMID: 37938891
NWChem: Recent and Ongoing Developments.
Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. Among authors: kunitsa a. J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458314