{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T20:46:47Z","timestamp":1740170807382,"version":"3.37.3"},"reference-count":78,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T00:00:00Z","timestamp":1643068800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"The modulation of intermolecular interactions upon aggregation induces changes in excited state properties of organic molecules that can be detrimental for some optoelectronic applications but can be exploited for others. The time-dependent density functional theory (TDDFT) is a cost-effective approach to determining the exciton states of molecular aggregates, and it has been shown to provide reliable results when coupled with the appropriate choice of the functional. Here we apply a general procedure to analyze the aggregates\u2019 exciton states derived from TDDFT calculations in terms of diabatic states chosen to coincide with local (LE) and charge-transfer (CT) excitations within a restricted orbital space. We apply the approach to study energy profiles, interstate couplings, and the charge-transfer character of singlet and triplet exciton states of perylene di-imide aggregates (PDI). We focus on the intermolecular displacement along the longitudinal translation coordinate, which mimics different amounts of slip-stacking observed in PDI crystals. The analysis, in terms of symmetry-adapted Frenkel excitations (FE) and charge-resonance (CR) states and their interactions, discloses how the interchange of the H\/J character for small longitudinal shifts, previously reported for singlet exciton states, also occurs for triplet excitons.<\/jats:p>","DOI":"10.3390\/computation10020018","type":"journal-article","created":{"date-parts":[[2022,1,26]],"date-time":"2022-01-26T01:38:58Z","timestamp":1643161138000},"page":"18","source":"Crossref","is-referenced-by-count":4,"title":["Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation"],"prefix":"10.3390","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4508-7547","authenticated-orcid":false,"given":"Yasi","family":"Dai","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica \u201cGiacomo Ciamician\u201d, Universit\u00e0 di Bologna, 40126 Bologna, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4795-9107","authenticated-orcid":false,"given":"Maria","family":"Zubiria-Ulacia","sequence":"additional","affiliation":[{"name":"Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain"},{"name":"Universidad del Pa\u0131s Vasco\/Euskal Herriko Unibertsitatea, Manuel Lardizabal 3, 20018 Donostia-San Sebastian, Euskadi, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8893-7089","authenticated-orcid":false,"given":"David","family":"Casanova","sequence":"additional","affiliation":[{"name":"Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain"},{"name":"IKERBASQUE, Basque Foundation for Science, 48009 Bilbao, Euskadi, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0359-0128","authenticated-orcid":false,"given":"Fabrizia","family":"Negri","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica \u201cGiacomo Ciamician\u201d, Universit\u00e0 di Bologna, 40126 Bologna, Italy"},{"name":"INSTM, UdR Bologna, 40126 Bologna, Italy"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"13279","DOI":"10.1021\/acs.chemrev.6b00127","article-title":"Organic Optoelectronic Materials: Mechanisms and Applications","volume":"116","author":"Ostroverkhova","year":"2016","journal-title":"Chem. 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