Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach
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Author(s):
Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn’ova
Published in:
The Journal of Physical Chemistry C, 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
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Author(s):
Stiv Llenga, Ganna Gryn’ova
Published in:
The Journal of Chemical Physics, 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
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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
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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
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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
