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Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"

dc.creatorDahmani, Rahma
dc.creatorGrubišić, Sonja
dc.creatorĐorđević, Ivana
dc.creatorBen Yaghlane, Saida
dc.creatorBoughdiri, S.
dc.creatorChambaud, Gilberte
dc.creatorHochlaf, Majdi
dc.date.accessioned2021-04-27T11:23:32Z
dc.date.available2021-04-27T11:23:32Z
dc.date.issued2021
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4512
dc.description.abstractFigure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.sr
dc.language.isoensr
dc.publisherAmerican Institute of Physics (AIP Publishing)sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relationCOST Action CA17120 Chemobrionics (CBrio) of the European Communitysr
dc.relation.isreferencedbyhttps://dx.doi.org/10.1063/5.0037594
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4511
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceJournal of Chemical Physicssr
dc.subjectAdsorptionsr
dc.subjectAdsorption isothermssr
dc.subjectCarbon dioxidesr
dc.subjectHydrogensr
dc.subjectHydrogen bondssr
dc.subjectMetal-Organic Frameworkssr
dc.subjectMoleculessr
dc.subjectMonte Carlo methodssr
dc.subjectOrganic polymerssr
dc.subjectOrganometallicssr
dc.subjectPorous materialssr
dc.subjectClassical force fieldssr
dc.subjectGCMC simulationsr
dc.subjectGrand canonical Monte Carlo simulationsr
dc.subjectHydrogen bonding interactionssr
dc.subjectMicroscopic levelssr
dc.subjectMolecular simulationssr
dc.subjectStructural parametersr
dc.subjectWater adsorptionsr
dc.subjectZinc compoundssr
dc.titleSupporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"sr
dc.typedatasetsr
dc.rights.licenseBYsr
dcterms.abstractБоугхдири, С.; Хоцхлаф, Мајди; Цхамбауд, Гилберте; Бен Yагхлане, Саида; Ђорђевић, Ивана; Грубишић, Соња; Дахмани, Рахма;
dc.description.otherSupplementary material for: J. Chem. Phys. 154, 024303 (2021); doi: [https://dx.doi.org/10.1063/5.0037594]sr
dc.description.otherPublished version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4511]
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_cer_4512
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs/bitstream/id/20028/supplementary_material_20122020.pdf
dc.type.versionpublishedVersionsr


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