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We integrate a quantum dynamics propagation scheme, based on a linear vibronic model parameterized through time dependent density functional theory calculations, with four different solvation models, either implicit or explicit. On average, after 50\u2005fs, 30\u223c40\u2009% of the bright excited state population has been transferred to GC\u2010CT. This process is thus fast and effective, especially when transferring from the Guanine bright excited states, in line with the available experimental studies. Independent of the adopted solvation model, the population of GC\u2010CT is however disfavoured in solution with respect to the gas phase. We show that dynamical solvation effects are responsible for this puzzling result and assess the different chemical\u2010physical effects modulating the population of CT states on the ultrafast time\u2010scale. We also propose some simple analyses to predict how solvent can affect the population transfer between bright and CT states, showing that the effect of the solute\/solvent electrostatic interactions on the energy of the CT state can provide a rather reliable indication of its possible population.<\/jats:p>","DOI":"10.1002\/chem.202201731","type":"journal-article","created":{"date-parts":[[2022,8,11]],"date-time":"2022-08-11T05:03:54Z","timestamp":1660194234000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine\u2010Cytosine in Chloroform"],"prefix":"10.1002","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5036-3104","authenticated-orcid":false,"given":"James A.","family":"Green","sequence":"first","affiliation":[{"name":"Istituto di Biostrutture e Bioimmagini-CNR  Via De Amicis 95 I-80145 Napoli"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1874-6578","authenticated-orcid":false,"given":"Sandra","family":"G\u00f3mez","sequence":"additional","affiliation":[{"name":"Department of Chemistry University College London  20 Gordon Street London WC1H 0AJ United Kingdom"},{"name":"Departamento de Qu\u00edmica F\u00edsica University of Salamanca  Salamanca 37008 Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2044-4499","authenticated-orcid":false,"given":"Graham","family":"Worth","sequence":"additional","affiliation":[{"name":"Department of Chemistry University College London  20 Gordon Street London WC1H 0AJ United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4402-2685","authenticated-orcid":false,"given":"Fabrizio","family":"Santoro","sequence":"additional","affiliation":[{"name":"Istituto di Chimica die Composti Organometallici (ICCOM-CNR), Area della Ricerca del CNR  Via Moruzzi 1 I-56124 Pisa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1004-195X","authenticated-orcid":false,"given":"Roberto","family":"Improta","sequence":"additional","affiliation":[{"name":"Istituto di Biostrutture e Bioimmagini-CNR  Via De Amicis 95 I-80145 Napoli"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,10,7]]},"reference":[{"key":"e_1_2_10_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00444"},{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.59.032607.093719"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1111\/php.12533"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-090419-040306"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-14488-6"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00700"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00002"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00581"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-07707-8"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar300288e"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-040214-121235"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00601"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/B314419D"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0504087102"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja2089734"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7FD00195A"},{"key":"e_1_2_10_17_1","doi-asserted-by":"crossref","unstructured":"M. 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