Shape and Topology as Descriptors of Chemical and Physical Properties in Functional Organic Materials

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Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach

Autores: Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn’ova
Publicado en: The Journal of Physical Chemistry C, Edición 127 (1), 2022, ISSN 1932-7455
Editor: American Chemical Society
DOI: 10.26434/chemrxiv-2022-93pst-v2

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Autores: Stiv Llenga, Ganna Gryn’ova
Publicado en: The Journal of Chemical Physics, Edición 158 (21), 2023, ISSN 1089-7690
Editor: AIP Publishing
DOI: 10.26434/chemrxiv-2023-9pggs-v2

Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery

Autores: Michelle Ernst, Ganna Gryn'ova
Publicado en: Helvetica Chimica Acta, 2023, ISSN 0018-019X
Editor: John Wiley & Sons
DOI: 10.1002/hlca.202300013

Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites

Autores: Thomas Feeney, Julian Petry, Abderrezak Torche, Dirk Hauschild, Benjamin Hacene, Constantin Wansorra, Alexander Diercks, Michelle Ernst, Lothar Weinhardt, Clemens Heske, Ganna Gryn’ova, Ulrich W. Paetzold, Paul Fassl
Publicado en: Matter, 2024, ISSN 2590-2385
Editor: Elsevier Inc.
DOI: 10.1016/j.matt.2024.02.004

Host–guest interactions in framework materials: Insight from modeling

Autores: Michelle Erns, Jack D. Evans, Ganna Gryn'ova
Publicado en: Chemical Physics Reviews, 2023, ISSN 2688-4070
Editor: AIP Publishing
DOI: 10.1063/5.0144827

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