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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: zimmerman pm. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
Excited states of methylene from quantum Monte Carlo.
Zimmerman PM, Toulouse J, Zhang Z, Musgrave CB, Umrigar CJ. Zimmerman PM, et al. J Chem Phys. 2009 Sep 28;131(12):124103. doi: 10.1063/1.3220671. J Chem Phys. 2009. PMID: 19791848
On the nature of electron correlation in C60.
Stück D, Baker TA, Zimmerman P, Kurlancheek W, Head-Gordon M. Stück D, et al. J Chem Phys. 2011 Nov 21;135(19):194306. doi: 10.1063/1.3661158. J Chem Phys. 2011. PMID: 22112081
A correlated electron view of singlet fission.
Zimmerman PM, Musgrave CB, Head-Gordon M. Zimmerman PM, et al. Acc Chem Res. 2013 Jun 18;46(6):1339-47. doi: 10.1021/ar3001734. Epub 2013 Feb 21. Acc Chem Res. 2013. PMID: 23427823
Automated Transition State Searches without Evaluating the Hessian.
Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Mallikarjun Sharada S, et al. Among authors: zimmerman pm. J Chem Theory Comput. 2012 Dec 11;8(12):5166-74. doi: 10.1021/ct300659d. Epub 2012 Oct 22. J Chem Theory Comput. 2012. PMID: 26593206
128 results