Chemically Accurate Prediction of CO2 Adsorption Thermodynamics in Metal–Organic Framework CALF-20: Complementary Ab Initio Modeling and Grand Canonical Monte Carlo Simulations

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Title:	Chemically Accurate Prediction of CO2 Adsorption Thermodynamics in Metal–Organic Framework CALF-20: Complementary Ab Initio Modeling and Grand Canonical Monte Carlo Simulations
Authors:	Sillar, Kaido; Grubišić, Sonja ; Đorđević, Ivana ; Hochlaf, Majdi
Issue Date:	2026
Publication:	Small Structures
ISSN:	2688-4062 Small Structures Search Idenfier
Publisher:	Wiley
Type:	Article
Collation:	vol. 7 br. 2 str. e202500781
DOI :	10.1002/sstr.202500781
WoS-ID :	001709833800044
Scopus-ID :	2-s2.0-105029128831
URI:	https://cer.ihtm.bg.ac.rs/handle/123456789/9396 https://enauka.gov.rs/handle/123456789/1048403
Project:	Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) Increasing theknowledge intensity of Ida-Viru entrepreneurship” (ÕÜF2) cofundedby the European Union and by Estonian Ministry of Education andResearch (TK210 European Cooperation in Science and Technology(COST) Action CA21101 – Confined Molecular Systems: from a newgeneration of materials to the stars (COSY) European Cooperation in Science and Technology(COST) Action A22147 (EU4MOFs)
M-category:	21aM21a

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