Chiara Caratelli
Chiara Caratelli
Center for Molecular Modeling, Gent University
Verified email at ugent.be
Title
Cited by
Cited by
Year
Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification
C Caratelli, J Hajek, FG Cirujano, M Waroquier, FXL i Xamena, ...
Journal of catalysis 352, 401-414, 2017
752017
Active role of methanol in post-synthetic linker exchange in the metal–organic framework UiO-66
J Marreiros, C Caratelli, J Hajek, A Krajnc, G Fleury, B Bueken, ...
Chemistry of Materials 31 (4), 1359-1369, 2019
182019
On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework
J Hajek, C Caratelli, R Demuynck, K De Wispelaere, L Vanduyfhuys, ...
Chemical science 9 (10), 2723-2732, 2018
172018
Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO‐66
C Caratelli, J Hajek, SMJ Rogge, S Vandenbrande, EJ Meijer, ...
ChemPhysChem 19 (4), 420-429, 2018
62018
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations
C Caratelli, R Cammi, R Chelli, M Pagliai, G Cardini, V Schettino
The Journal of Physical Chemistry A 121 (46), 8825-8834, 2017
52017
Dynamic interplay between defective UiO‐66 and protic solvents in activated processes
C Caratelli, J Hajek, EJ Meijer, M Waroquier, V Van Speybroeck
Chemistry–A European Journal 25 (67), 15315-15325, 2019
12019
Frontiers in Modeling Metal–Organic Frameworks
B Civalleri, G Maurin, V Van Speybroeck, J Wieme, S Rogge, PG Yot, ...
Advanced Theory and Simulations 2 (11), 1900196, 2019
12019
Towards a molecular level understanding of active sites for catalysis and the interactions with solvents in zirconium based metal-organic frameworks at operating conditions
C Caratelli
Ghent University, 2019
2019
Comparison between PCM-XP method and periodic boundary model for the calculation of structural and spectroscopic properties of high pressure systems
C Caratelli
Università degli studi di Firenze, 2015
2015
Studio ab initio del clatrato idrato di metano
C Caratelli
Università degli studi di Firenze, 2013
2013
Nature of active sites on UiO-66 and UiO-66-NH2 in the catalysis of Fischer esterification
C Caratelli, J Hajek, FG Cirujano, M Waroquier
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