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Structure searching methods: general discussion.
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, Keupp J, Konstantinopoulos S, Li Y, Ma Y, Marom N, McKay D, Mellot-Draznieks C, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Reutzel-Edens S, Ruggiero M, Sastre G, Schmid R, Schmidt J, Schön JC, Spackman P, Tsuzuki S, Woodley SM, Yang S, Zhu Q. Addicoat M, et al. Among authors: schmid r. Faraday Discuss. 2018 Oct 26;211(0):133-180. doi: 10.1039/c8fd90030b. Faraday Discuss. 2018. PMID: 30307457 No abstract available.
Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation.
Keupp J , Dürholt JP , Schmid R . Keupp J , et al. Among authors: schmid r. Faraday Discuss. 2021 Feb 1;225:324-340. doi: 10.1039/d0fd00017e. Epub 2020 Oct 27. Faraday Discuss. 2021. PMID: 33107528
We studied this behavior, which is not yet fully understood, using an accurate first principles parameterized force field (MOF-FF) for larger nanocrystallites on the example of Zn(2)(bdc)(2)(dabco) [bdc: benzenedicarboxylate, dabco: (1,4-diazabicyclo[2.2.2]octane)], and found cle …
We studied this behavior, which is not yet fully understood, using an accurate first principles parameterized force field (MOF-FF) for large …
Materials breaking the rules: general discussion.
Addicoat M, Bennett TD, Brammer L, Craig G, Das C, Dichtel W, Doan H, Evans AM, Evans J, Goodwin A, Horike S, Jiang J, Kaskel S, Kato M, Kitagawa S, Kobayashi A, Krause S, Lavenn C, Lee JM, Phillips AE, Roseveare TM, Schmid R, Shivanna M, Sirbu D, Tashiro S, Ting VP, van der Veen MA, Wilson B, Zhao P. Addicoat M, et al. Among authors: schmid r. Faraday Discuss. 2021 Feb 4;225(0):255-270. doi: 10.1039/d0fd90033h. Faraday Discuss. 2021. PMID: 33475107 No abstract available.
Retrofitting metal-organic frameworks.
Schneider C, Bodesheim D, Keupp J, Schmid R, Kieslich G. Schneider C, et al. Among authors: schmid r. Nat Commun. 2019 Oct 29;10(1):4921. doi: 10.1038/s41467-019-12876-1. Nat Commun. 2019. PMID: 31664026 Free PMC article.
Novel computational tools: general discussion.
Bennett TD, Brammer L, Coudert FX, Evans JD, Fischer M, Goodwin AL, Jiang J, Kaskel S, Kitagawa S, Krause S, Lee JM, Matsuda R, Rogge SMJ, Ryder MR, Schmid R, Tarzia A, van der Veen MA, Van Speybroeck V. Bennett TD, et al. Among authors: schmid r. Faraday Discuss. 2021 Feb 4;225(0):341-357. doi: 10.1039/d0fd90034f. Faraday Discuss. 2021. PMID: 33480948 No abstract available.
Advanced characterisation techniques: multi-scale, in situ, and time-resolved: general discussion.
Brammer L, Burrows AD, Chong SY, Craig G, Evans J, Farha O, Farrusseng D, Fischer M, Goodwin A, Huang Z, Johnson B, Kaskel S, Kitagawa S, Lavenn C, Lee AY, Lee JM, Matsuda R, Phillips AE, Rainer DN, Ryder MR, Schmid R, Shivanna M, Sumby C, Taddei M, Terry L, Ting VP, van der Veen MA, West NG. Brammer L, et al. Among authors: schmid r. Faraday Discuss. 2021 Feb 4;225(0):152-167. doi: 10.1039/d0fd90032j. Faraday Discuss. 2021. PMID: 33480900 No abstract available.
Frustrated flexibility in metal-organic frameworks.
Pallach R, Keupp J, Terlinden K, Frentzel-Beyme L, Kloß M, Machalica A, Kotschy J, Vasa SK, Chater PA, Sternemann C, Wharmby MT, Linser R, Schmid R, Henke S. Pallach R, et al. Among authors: schmid r. Nat Commun. 2021 Jul 2;12(1):4097. doi: 10.1038/s41467-021-24188-4. Nat Commun. 2021. PMID: 34215743 Free PMC article.
2,413 results