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

Project Information

PATTERNCHEM

Grant agreement ID: 101042290

DOI 10.3030/101042290

Project terminated on 31 March 2024

EC signature date 8 March 2022

Start date 1 June 2022

End date 31 May 2027

Funded under

• European Research Council (ERC)

Total cost € 1 492 821,00

EU contribution € 1 492 821,00

Coordinated by

HITS GGMBH
Germany

Publications

Peer reviewed articles (5)

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

Author(s): Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn’ova
Published in: The Journal of Physical Chemistry C, Issue 127 (1), 2022, ISSN 1932-7455
Publisher: American Chemical Society
DOI: 10.26434/chemrxiv-2022-93pst-v2

Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

Author(s): Stiv Llenga, Ganna Gryn’ova
Published in: The Journal of Chemical Physics, Issue 158 (21), 2023, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.26434/chemrxiv-2023-9pggs-v2

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

Author(s): Michelle Ernst, Ganna Gryn'ova
Published in: Helvetica Chimica Acta, 2023, ISSN 0018-019X
Publisher: John Wiley & Sons
DOI: 10.1002/hlca.202300013

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

Author(s): 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
Published in: Matter, 2024, ISSN 2590-2385
Publisher: Elsevier Inc.
DOI: 10.1016/j.matt.2024.02.004

Host–guest interactions in framework materials: Insight from modeling

Author(s): Michelle Erns, Jack D. Evans, Ganna Gryn'ova
Published in: Chemical Physics Reviews, 2023, ISSN 2688-4070
Publisher: AIP Publishing
DOI: 10.1063/5.0144827