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Strain visualization for strained macrocycles.
Colwell CE, Price TW, Stauch T, Jasti R. Colwell CE, et al. Among authors: stauch t. Chem Sci. 2020 Mar 23;11(15):3923-3930. doi: 10.1039/d0sc00629g. Chem Sci. 2020. PMID: 34122862 Free PMC article.
Modeling Molecules under Pressure with Gaussian Potentials.
Scheurer M, Dreuw A, Epifanovsky E, Head-Gordon M, Stauch T. Scheurer M, et al. Among authors: stauch t. J Chem Theory Comput. 2021 Jan 12;17(1):583-597. doi: 10.1021/acs.jctc.0c01212. Epub 2020 Dec 22. J Chem Theory Comput. 2021. PMID: 33350311
Knots "Choke Off" Polymers upon Stretching.
Stauch T, Dreuw A. Stauch T, et al. Angew Chem Int Ed Engl. 2016 Jan 11;55(2):811-4. doi: 10.1002/anie.201508706. Epub 2015 Dec 2. Angew Chem Int Ed Engl. 2016. PMID: 26629964
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: stauch t. J Chem Phys. 2021 Aug 28;155(8):084801. doi: 10.1063/5.0055522. J Chem Phys. 2021. PMID: 34470363 Free PMC article.
27 results