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We then demonstrate how to apply these information-theoretic tools in quantum chemistry, adopting either classical or quantum formalisms based on the choice of information carrier involved.<\/jats:p>","DOI":"10.3390\/e27060644","type":"journal-article","created":{"date-parts":[[2025,6,16]],"date-time":"2025-06-16T10:47:22Z","timestamp":1750070842000},"page":"644","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Information Theory Meets Quantum Chemistry: A Review and Perspective"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1250-2764","authenticated-orcid":false,"given":"Yilin","family":"Zhao","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0927-4361","authenticated-orcid":false,"given":"Dongbo","family":"Zhao","sequence":"additional","affiliation":[{"name":"Institute of Biomedical Research, Yunnan University, Kunming 650500, China"}]},{"given":"Chunying","family":"Rong","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9331-0427","authenticated-orcid":false,"given":"Shubin","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3420, USA"},{"name":"Research Computing Center, University of North Carolina, Chapel Hill, NC 27599-3420, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2605-3883","authenticated-orcid":false,"given":"Paul W.","family":"Ayers","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1002\/j.1538-7305.1928.tb01236.x","article-title":"Transmission of information","volume":"7","author":"Hartley","year":"1928","journal-title":"Bell Syst. 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