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Incorporating this ability into catalytic cycles demands careful, experimentally challenging tuning of their molecular properties via substituent variation. This study employs computational chemistry and data science to investigate dihydrogen activation by heavier carbenes to aid future candidate selection. Analyzing around 600 acyclic silylenes and germylenes derived from 40 different substituents, we found that a simple linear model predicts the activation barrier and reaction energy of H\n                    <jats:sub>2<\/jats:sub>\n                    activation based solely on increments specific for the elements in the \u03b1\u2010position to the tetrel centre. We also established a multiple linear regression model, providing insights into quantitative structure\u2010reactivity relationships. While initially developed for H\n                    <jats:sub>2<\/jats:sub>\n                    activation with silylenes, we demonstrate that this approach also is applicable to H\n                    <jats:sub>2<\/jats:sub>\n                    activation with germylenes and H\n                    <jats:sub>2<\/jats:sub>\n                    O activation with silylenes, demonstrating its versatility in small molecule activation. The predicted activation energies were experimentally verified through kinetic studies, which confirmed the validity of our models and allowed us to identify candidates with promising substitution patterns. In doing so, we aim to inform the design of carbene\u2010like species capable of small\u2010molecule activation, thereby accelerating the development of main\u2010group catalysts.\n                  <\/jats:p>","DOI":"10.1002\/advs.77947","type":"journal-article","created":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T18:00:31Z","timestamp":1790532031000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Predicting the Reactivity of Acyclic Silylenes and Germylenes in Hydrogen Activation Using Machine Learning"],"prefix":"10.1002","author":[{"given":"Michelle","family":"Kleinhaus","sequence":"first","affiliation":[{"name":"Chair of Inorganic Chemistry II Faculty of Chemistry and Biochemistry Ruhr\u2010University Bochum  Bochum Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Henning","family":"Remm","sequence":"additional","affiliation":[{"name":"Chair of Inorganic Chemistry II Faculty 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Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,27]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature08634"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201800963"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00572"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CS00649G"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/C0SC00388C"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1141474"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1387"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr940472u"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr900093s"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201601840"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.202000479"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jorganchem.2009.03.051"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC05987K"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/ceur.202500119"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja301042u"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201208554"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b10634"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b05318"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41557\u2010020\u20100456\u2010x"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201904594"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CC09673A"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja301091v"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202011691"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja403802a"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja9068408"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b08169"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CC08430G"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/zaac.202400152"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c08297"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr60307a002"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1139\/v82\u2010106"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/om900667d"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201209109"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic401817g"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic00009a008"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1021\/om021029"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00588"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586\u2010019\u20101384\u2010z"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trechm.2020.12.006"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aau5631"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aat2299"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010021\u201082816\u2010x"},{"key":"e_1_2_8_44_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202216160"},{"key":"e_1_2_8_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00194"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04679K"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00347"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz200866s"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202107900"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC00445F"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202208987"},{"key":"e_1_2_8_52_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c11854"},{"key":"e_1_2_8_53_1","doi-asserted-by":"publisher","DOI":"10.1039\/C39740000895"},{"key":"e_1_2_8_54_1","doi-asserted-by":"publisher","DOI":"10.1039\/c39800000621"},{"key":"e_1_2_8_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic100831c"},{"key":"e_1_2_8_56_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1dt10678c"},{"key":"e_1_2_8_57_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201305689"},{"key":"e_1_2_8_58_1","doi-asserted-by":"publisher","DOI":"10.1515\/mgmc\u20102013\u20100015"},{"key":"e_1_2_8_59_1","doi-asserted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