{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T13:42:37Z","timestamp":1787060557892,"version":"build-2736575974"},"reference-count":63,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2024,3,6]],"date-time":"2024-03-06T00:00:00Z","timestamp":1709683200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2024,4,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Our study aims to examine the impact of ligand functionalization on the ammonia adsorption properties of MOFs and COFs, by combining multi\u2010scale calculations with machine learning techniques. Density Functional Theory calculations were performed to investigate the interactions between ammonia (NH\n                    <jats:sub>3<\/jats:sub>\n                    ) and a comprehensive set of 48\u2005strategically chosen functional groups. In all of the cases, it is observed that functionalized rings exhibit a stronger interaction with ammonia molecule compared to unfunctionalized benzene, while \u2212O\n                    <jats:sub>2<\/jats:sub>\n                    Mg demonstrates the highest interaction energy with ammonia (15\u2005times stronger than the bare benzene). The trend obtained from the thorough DFT screening is verified via Grand Canonical Monte\u2010Carlo calculations by employing interatomic potentials derived from quantum chemical calculations. Isosteric heat of adsorption plots provide a comprehensive elucidation of the adsorption process, and important insights can be taken for studies in fine\u2010tuning materials for ammonia adsorption. Furthermore, a proof of concept machine learning (ML) analysis is conducted, which demonstrates that ML can accurately predict NH\n                    <jats:sub>3<\/jats:sub>\n                    binding energies despite the limited amount of data. The findings derived from our multi\u2010scale methodology indicate that the functionalization strategy can be utilized to guide synthesis towards MOFs, COFs, or other porous materials for enhanced NH\n                    <jats:sub>3<\/jats:sub>\n                    adsorption capacity.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202300721","type":"journal-article","created":{"date-parts":[[2024,3,6]],"date-time":"2024-03-06T09:56:08Z","timestamp":1709718968000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Tailoring ammonia capture in MOFs and COFs: A multi\u2010scale and machine learning comprehensive investigation of functional group modification"],"prefix":"10.1002","volume":"25","author":[{"given":"Georgios K.","family":"Stavroglou","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Crete  Voutes Campus GR-70013 Heraklion Crete Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emmanuel","family":"Tylianakis","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Crete  Voutes Campus GR-70013 Heraklion Crete Greece"},{"name":"Department of Materials Science and Technology University of Crete  Voutes Campus GR-70013 Heraklion Crete Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6907-1822","authenticated-orcid":false,"given":"George E.","family":"Froudakis","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Crete  Voutes Campus GR-70013 Heraklion Crete Greece"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,3,6]]},"reference":[{"key":"e_1_2_8_1_1","unstructured":"World Health Organization Air Quality Guidelines for Europe WHO Regional Office for Europe Copenhagen2000."},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1029\/92GB02123"},{"key":"e_1_2_8_3_1","unstructured":"National Research Council.Air Emissions from Animal Feeding Operations: Current Knowledge Future Needs National Academies Press Washington D.C.2003."},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1029\/94GL00185"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/es970382h"},{"key":"e_1_2_8_6_1","volume-title":"Chemistry of the upper and lower atmosphere: Theory, Experiments, and Applications","author":"Pitts B. 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