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In this study, we make the first attempt to leverage highly efficient coarse-grained (CG) models to investigate these fundamental mechanisms. Employing a rigorous bottom-up parameterization approach, we construct CG models for two prototypical systems: a carotenoid\u2013porphyrin\u2013fullerene triad in tetrahydrofuran and a perylene diimide dimer in acetonitrile. Using nonadiabatic semiclassical mapping dynamics, we evaluate a hierarchy of representations spanning fully atomistic explicit-molecule simulations, intermediate CG resolutions, and highly reduced multistate harmonic (MSH) models to assess their impact on energy-gap fluctuations and nonadiabatic properties. A distinct advantage of these explicit-molecule simulations is their ability to yield time-dependent radial distribution functions, revealing the detailed molecular picture of localized solvent rearrangement upon photoinduced charge transfer. Our results confirm that with appropriate coarse-graining of the solvent and solute, the resulting CG models faithfully preserve the structural responses, pairwise reorganization energies, and electronic population dynamics of the atomistic benchmark. Conversely, aggressive 2-heavy-atom solute mapping severely distorts local nonbonded environments. Importantly, MSH models parameterized from structurally valid CG simulations successfully reproduce explicit-molecule dynamics while discarding tens of thousands of degrees of freedom. This work provides a new, highly efficient theoretical foundation for scaling nonadiabatic dynamics simulations to larger and more complex condensed-phase systems.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01363","type":"journal-article","created":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T17:02:32Z","timestamp":1788541352000},"page":"9311-9331","source":"Crossref","is-referenced-by-count":0,"title":["Coarse-Grained\nNonadiabatic Dynamics in Disordered\nCondensed Phases"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-2632-3148","authenticated-orcid":true,"given":"Zailing","family":"Song","sequence":"first","affiliation":[{"name":"NYU Shanghai , , 567 West Yangsi Road , ,","place":["Shanghai, China, 200124"]},{"name":"New York University , , , ,","place":["New York, New York, United States, 10003"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , 3663 Zhongshan Road North , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6506-9787","authenticated-orcid":true,"given":"Zengkui","family":"Liu","sequence":"additional","affiliation":[{"name":"NYU Shanghai , , 567 West Yangsi Road , ,","place":["Shanghai, China, 200124"]},{"name":"New York University , , , ,","place":["New York, New York, United States, 10003"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , 3663 Zhongshan Road North , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9458-9175","authenticated-orcid":true,"given":"Fei","family":"Xia","sequence":"additional","affiliation":[{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , 3663 Zhongshan Road North , ,","place":["Shanghai, China, 200062"]},{"name":"East China Normal University , , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-8741-3889","authenticated-orcid":true,"given":"Yuwei","family":"Zhang","sequence":"additional","affiliation":[{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2846-8532","authenticated-orcid":true,"given":"Xiang","family":"Sun","sequence":"additional","affiliation":[{"name":"NYU Shanghai , , 567 West Yangsi Road , ,","place":["Shanghai, China, 200124"]},{"name":"New York University , , , ,","place":["New York, New York, United States, 10003"]},{"name":"NYU-ECNU Center for Computational Chemistry at NYU Shanghai , 3663 Zhongshan Road North , ,","place":["Shanghai, China, 200062"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,4]]},"reference":[{"key":"2026092209070662000_cit1","doi-asserted-by":"publisher","first-page":"756","DOI":"10.1038\/s41557-025-02034-0","article-title":"Electron Hopping\nin Conjugated Molecular Wires with Application to Solar Cells","volume":"18","author":"Fang","year":"2026","journal-title":"Nat. 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Phys."},{"key":"2026092209070662000_cit96","doi-asserted-by":"publisher","first-page":"5607","DOI":"10.1063\/1.1502255","article-title":"Fragment Charge\nDifference Method for Estimating Donor-Acceptor\nElectronic Coupling: Application to DNA \u03c0-Stacks","volume":"117","author":"Voityuk","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2026092209070662000_cit97","doi-asserted-by":"publisher","first-page":"084801","DOI":"10.1063\/5.0055522","article-title":"Software for the Frontiers of Quantum Chemistry: An Overview of Developments\nin the Q-Chem 5 Package","volume":"155","author":"Epifanovsky","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026092209070662000_cit98","doi-asserted-by":"publisher","first-page":"291","DOI":"10.1016\/S0009-2614(99)01149-5","article-title":"Time-Dependent Density Functional Theory within the\nTamm-Dancoff Approximation","volume":"314","author":"Hirata","year":"1999","journal-title":"Chem. Phys. Lett."},{"key":"2026092209070662000_cit99","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized\nGradient Approximation\nMade Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2026092209070662000_cit100","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced Basis Sets\nof Split Valence,\nTriple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn:\nDesign and Assessment of Accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026092209070662000_cit101","doi-asserted-by":"publisher","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"Particle Mesh\nEwald:\nAn Nlog(N) Method for Ewald Sums in Large Systems","volume":"98","author":"Darden","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026092209070662000_cit102","doi-asserted-by":"publisher","first-page":"346","DOI":"10.1016\/0167-7977(86)90022-5","article-title":"Molecular Dynamics Simulation of\nRigid Molecules","volume":"4","author":"Ciccotti","year":"1986","journal-title":"Comput. Phys. Rep."},{"key":"2026092209070662000_cit103","doi-asserted-by":"publisher","first-page":"071101","DOI":"10.1063\/1.5082596","article-title":"On the\nIdentity of the Identity Operator in Nonadiabatic Linearized Semiclassical\nDynamics","volume":"150","author":"Saller","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026092209070662000_cit104","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1371\/journal.pcbi.1005659","article-title":"OpenMM 7: Rapid\nDevelopment of High Performance Algorithms\nfor Molecular Dynamics","volume":"13","author":"Eastman","year":"2017","journal-title":"PLOS Comput. 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