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Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Lampronti, Giulio I.; Capucci, Davide; Cuocci, Corrado
Publisher: Royal Society of Chemistry
Languages: English
Types: Article
Subjects: sub-99, sub-03

Classified by OpenAIRE into

arxiv: Condensed Matter::Strongly Correlated Electrons
A new approach is presented here for the structural solution of anhydrous and hydrated metal–organic coordination compounds of alkali and alkaline earth metals by using rigid structure fragments in combination with simulated annealing algorithms. We empirically show how this approach minimizes computation time, while allowing us to obtain the correct result. The structures of two novel ionic co-crystals have been solved from powder data with this approach.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

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