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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, Manjanat… See abstract for full author list ➔ Epifanovsky E, et al. Among authors: wenzel j. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
X-Ray absorption spectra of microsolvated metal cations.
Miteva T, Wenzel J, Klaiman S, Dreuw A, Gokhberg K. Miteva T, et al. Among authors: wenzel j. Phys Chem Chem Phys. 2016 Jun 22;18(25):16671-81. doi: 10.1039/c6cp02606k. Phys Chem Chem Phys. 2016. PMID: 27273063
The All-Seeing Eye of Resonant Auger Electron Spectroscopy: A Study on Aqueous Solution Using Tender X-rays.
Miteva T, Kryzhevoi NV, Sisourat N, Nicolas C, Pokapanich W, Saisopa T, Songsiriritthigul P, Rattanachai Y, Dreuw A, Wenzel J, Palaudoux J, Öhrwall G, Püttner R, Cederbaum LS, Rueff JP, Céolin D. Miteva T, et al. Among authors: wenzel j. J Phys Chem Lett. 2018 Aug 2;9(15):4457-4462. doi: 10.1021/acs.jpclett.8b01783. Epub 2018 Jul 25. J Phys Chem Lett. 2018. PMID: 30020787
847 results