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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: menger mfsj. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
PySurf: A Framework for Database Accelerated Direct Dynamics.
Menger MFSJ, Ehrmaier J, Faraji S. Menger MFSJ, et al. J Chem Theory Comput. 2020 Dec 8;16(12):7681-7689. doi: 10.1021/acs.jctc.0c00825. Epub 2020 Nov 24. J Chem Theory Comput. 2020. PMID: 33231447 Free PMC article.
Q-Force: Quantum Mechanically Augmented Molecular Force Fields.
Sami S, Menger MFSJ, Faraji S, Broer R, Havenith RWA. Sami S, et al. Among authors: menger mfsj. J Chem Theory Comput. 2021 Aug 10;17(8):4946-4960. doi: 10.1021/acs.jctc.1c00195. Epub 2021 Jul 12. J Chem Theory Comput. 2021. PMID: 34251194 Free PMC article.
Methods to Calculate Electronic Excited-State Dynamics for Molecules on Large Metal Clusters with Many States: Ensuring Fast Overlap Calculations and a Robust Choice of Phase.
Chen HT, Chen J, Cofer-Shabica DV, Zhou Z, Athavale V, Medders G, Menger MFSJ, Subotnik JE, Jin Z. Chen HT, et al. Among authors: menger mfsj. J Chem Theory Comput. 2022 Jun 14;18(6):3296-3307. doi: 10.1021/acs.jctc.1c01304. Epub 2022 May 24. J Chem Theory Comput. 2022. PMID: 35609255
M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.
Witek J, Heindel JP, Guan X, Leven I, Hao H, Naullage P, LaCour A, Sami S, Menger MFSJ, Cofer-Shabica DV, Berquist E, Faraji S, Epifanovsky E, Head-Gordon T. Witek J, et al. Among authors: menger mfsj. Mol Phys. 2023;121(9-10):e2129500. doi: 10.1080/00268976.2022.2129500. Epub 2022 Oct 7. Mol Phys. 2023. PMID: 37470065 Free PMC article.
21 results