{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T13:08:37Z","timestamp":1788872917695,"version":"build-2803163510"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T00:00:00Z","timestamp":1787616000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T00:00:00Z","timestamp":1787616000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T00:00:00Z","timestamp":1787616000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-22-CE29-0014-01"],"award-info":[{"award-number":["ANR-22-CE29-0014-01"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["RS-2020-NR049542"],"award-info":[{"award-number":["RS-2020-NR049542"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["RS-2025-00513419"],"award-info":[{"award-number":["RS-2025-00513419"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["RS-2025-02362987"],"award-info":[{"award-number":["RS-2025-02362987"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Understanding the excited-state dynamics of nucleobases in aqueous environments is essential for elucidating the mechanisms underlying DNA and RNA photostability. While puckered uracil structures have been theoretically predicted and observed in the gas phase following UV excitation, their behavior in solution remains largely unexplored. Here, we investigate the ultrafast photodynamics of uracil in water using a newly developed nonadiabatic surface-hopping QM\/MM approach combined with MRSF-TDDFT, explicitly accounting for solvent effects using periodic boundary conditions. Our simulations characterize the dominant pathways and time scales of internal conversion, showing that twisted conformations previously predicted in the gas phase also emerge in solution. By comparing gas-phase and solution dynamics, we show how water modulates the population of puckered conformers and influences radiationless decay pathways. The simulations further suggest that trajectories reaching the conical intersection region in solution preferentially evolve toward planar or half-boat conformations in the ground state. These findings provide molecular-level insight into nucleobase photodynamics in the condensed phase and demonstrate the potential of the present framework for simulating excited-state dynamics in complex biological environments.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01045","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T03:58:18Z","timestamp":1788235098000},"page":"9000-9013","source":"Crossref","is-referenced-by-count":0,"title":["Nonadiabatic Dynamics\nof Uracil in Aqueous Solution\nfrom QM\/MM in Periodic Boundary Conditions Combined with Mixed-Reference\nSpin-Flip TDDFT"],"prefix":"10.1021","volume":"22","author":[{"given":"Simone","family":"Bonfrate","sequence":"first","affiliation":[{"name":"Aix Marseille Univ , , ,","place":["Marseille, France, 13013"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5066-6674","authenticated-orcid":true,"given":"Woojin","family":"Park","sequence":"additional","affiliation":[{"name":"Kyungpook National University , , ,","place":["Daegu, South Korea, 41566"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohsen","family":"Mazaherifar","sequence":"additional","affiliation":[{"name":"Kyungpook National University , , ,","place":["Daegu, South Korea, 41566"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5583-8834","authenticated-orcid":true,"given":"Nicolas","family":"Ferre\u0301","sequence":"additional","affiliation":[{"name":"Aix Marseille Univ , , ,","place":["Marseille, France, 13013"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8757-1396","authenticated-orcid":true,"given":"Cheol Ho","family":"Choi","sequence":"additional","affiliation":[{"name":"Kyungpook National University , , ,","place":["Daegu, South Korea, 41566"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2131-7328","authenticated-orcid":true,"given":"Miquel","family":"Huix-Rotllant","sequence":"additional","affiliation":[{"name":"Aix Marseille Univ , , ,","place":["Marseille, France, 13013"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,25]]},"reference":[{"key":"2026090808101546900_cit1","doi-asserted-by":"publisher","first-page":"12958","DOI":"10.1021\/ja027627x","article-title":"Intrinsic\nlifetimes of the excited state of DNA and RNA bases","volume":"124","author":"Kang","year":"2002","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit2","doi-asserted-by":"publisher","first-page":"21453","DOI":"10.1073\/pnas.1014982107","article-title":"Relaxation mechanisms of UV-photoexcited\nDNA and RNA nucleobases","volume":"107","author":"Barbatti","year":"2010","journal-title":"Proc. Natl. Acad. Sci.\nU. S. A."},{"key":"2026090808101546900_cit3","doi-asserted-by":"publisher","first-page":"1977","DOI":"10.1021\/cr0206770","article-title":"Ultrafast excited-state\ndynamics in nucleic acids","volume":"104","author":"Crespo-Herna\u0301ndez","year":"2004","journal-title":"Chem. Rev."},{"key":"2026090808101546900_cit4","doi-asserted-by":"publisher","first-page":"9983","DOI":"10.1021\/jp803758q","article-title":"On the electronically\nexcited states of uracil","volume":"112","author":"Epifanovsky","year":"2008","journal-title":"J. Phys. Chem. A"},{"key":"2026090808101546900_cit5","doi-asserted-by":"publisher","first-page":"7806","DOI":"10.1021\/jp412092f","article-title":"Excited-State Deactivation\nPathways in Uracil versus\nHydrated Uracil: Solvatochromatic Shift in the 1 n \u03c0* State is the Key","volume":"118","author":"Zhang","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"2026090808101546900_cit6","doi-asserted-by":"publisher","first-page":"24423","DOI":"10.1039\/C4CP04158E","article-title":"Ultrafast intersystem crossing dynamics\nin uracil unravelled by ab initio molecular dynamics","volume":"16","author":"Richter","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808101546900_cit7","doi-asserted-by":"publisher","first-page":"7072","DOI":"10.1021\/acs.jpclett.2c01694","article-title":"A plausible mechanism of uracil photohydration\ninvolves an unusual intermediate","volume":"13","author":"Park","year":"2022","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026090808101546900_cit8","doi-asserted-by":"publisher","first-page":"2758","DOI":"10.1021\/acs.jpclett.3c00195","article-title":"Ultrafast\nelectronic relaxation in 6-methyluracil and 5-fluorouracil in isolated\nand aqueous conditions: substituent and solvent effects","volume":"14","author":"Orimo","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808101546900_cit9","doi-asserted-by":"publisher","first-page":"266","DOI":"10.1039\/D0FD00110D","article-title":"Effect of\ndynamic correlation on\nthe ultrafast relaxation of uracil in the gas phase","volume":"228","author":"Chakraborty","year":"2021","journal-title":"Faraday Discuss."},{"key":"2026090808101546900_cit10","doi-asserted-by":"publisher","first-page":"12045","DOI":"10.1021\/acs.jpclett.5c03242","article-title":"Evidence for a Twisted Intermediate in Gaseous Uracil\nRevealed by Photoelectron Quantum Beats","volume":"16","author":"Karashima","year":"2025","journal-title":"J.\nPhys. Chem. Lett."},{"key":"2026090808101546900_cit11","doi-asserted-by":"publisher","first-page":"3369","DOI":"10.1021\/jacs.2c09803","article-title":"Formation of long-lived\ndark states during electronic relaxation of pyrimidine nucleobases\nstudied using extreme ultraviolet time-resolved photoelectron spectroscopy","volume":"145","author":"Miura","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit12","doi-asserted-by":"publisher","first-page":"2291","DOI":"10.1021\/jacs.4c14221","article-title":"Exploring the Vibrational Coherences in the Ultrafast\nElectronic Relaxation of Pyrimidine Nucleobases and Nucleosides","volume":"147","author":"Karashima","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit13","doi-asserted-by":"publisher","first-page":"15077","DOI":"10.1021\/jacs.4c17415","article-title":"Formation of Ground-State Intermediate\nduring Electronic Relaxation of Pyrimidine Nucleobases","volume":"147","author":"Obara","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit14","doi-asserted-by":"publisher","first-page":"5145","DOI":"10.1021\/jp034733s","article-title":"Decay pathways of thymine and methyl-substituted uracil\nand thymine in the gas phase","volume":"107","author":"He","year":"2003","journal-title":"J. Phys. Chem.\nA"},{"issue":"1","key":"2026090808101546900_cit15","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1109\/JSTQE.2011.2107892","article-title":"Following ultrafast\nradiationless relaxation dynamics with strong field dissociative ionization:\nA comparison between adenine, uracil, and cytosine","volume":"18","author":"Kotur","year":"2012","journal-title":"IEEE J. Sel. Top. Quantum Electron."},{"key":"2026090808101546900_cit16","doi-asserted-by":"publisher","first-page":"12796","DOI":"10.1021\/jp408073d","article-title":"Ultrafast relaxation\ndynamics of uracil probed via strong field dissociative ionization","volume":"117","author":"Matsika","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"2026090808101546900_cit17","doi-asserted-by":"publisher","first-page":"20168","DOI":"10.1039\/C6CP01790H","article-title":"Internal conversion\nand intersystem crossing pathways in UV excited, isolated uracils\nand their implications in prebiotic chemistry","volume":"18","author":"Yu","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"3","key":"2026090808101546900_cit18","doi-asserted-by":"publisher","first-page":"034301","DOI":"10.1063\/1.5034419","article-title":"Ultraviolet relaxation dynamics in\nuracil: Time-resolved photoion yield studies using a laser-based thermal\ndesorption source","volume":"149","author":"Ghafur","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit19","doi-asserted-by":"publisher","first-page":"2594","DOI":"10.1039\/D0CP05618A","article-title":"Simulation\nof UV absorption spectra and relaxation dynamics of uracil and uracil\u2013water\nclusters","volume":"23","author":"Milovanovic\u0301","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808101546900_cit20","doi-asserted-by":"publisher","first-page":"41237","DOI":"10.1021\/jacs.5c16116","article-title":"UV Excitation\nof\nUracil Results in the Formation of a Ground-State Intermediate in\nLess Than One Picosecond and Its Decay is Quenched by Nucleophilic\nWater Addition","volume":"147","author":"Mathew","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit21","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1021\/acs.jctc.2c01010","article-title":"Photochemistry\nof thymine in solution and DNA revealed\nby an electrostatic embedding QM\/MM combined with mixed-reference\nspin-flip TDDFT","volume":"19","author":"Huix-Rotllant","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808101546900_cit22","doi-asserted-by":"publisher","first-page":"41284","DOI":"10.1021\/jacs.5c08293","article-title":"Solvent Effects on\nthe Formation of Ground-State Twisted Intermediate during Electronic\nRelaxation of Pyrimidine Nucleobases","volume":"147","author":"Obara","year":"2025","journal-title":"J. Am.\nChem. Soc."},{"key":"2026090808101546900_cit23","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1021\/ct900502s","article-title":"Solvatochromic shifts\nin uracil: a combined MD-QM\/MM study","volume":"6","author":"Olsen","year":"2010","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026090808101546900_cit24","doi-asserted-by":"publisher","first-page":"4072","DOI":"10.1039\/C8CP06152A","article-title":"How intermolecular\ninteractions influence electronic absorption spectra: insights from\nthe molecular packing of uracil in condensed phases","volume":"21","author":"Fu","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808101546900_cit25","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1016\/j.chemphys.2007.09.056","article-title":"Elucidating ultrafast nonradiative decay of photoexcited\nuracil in aqueous solution by ab initio molecular dynamics","volume":"347","author":"Nieber","year":"2008","journal-title":"Chem. Phys."},{"key":"2026090808101546900_cit26","doi-asserted-by":"publisher","first-page":"607","DOI":"10.1021\/ja056181s","article-title":"Singlet excited-state behavior of\nuracil and thymine\nin aqueous solution: a combined experimental and computational study\nof 11 uracil derivatives","volume":"128","author":"Gustavsson","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit27","doi-asserted-by":"publisher","first-page":"14491","DOI":"10.1021\/jp906524p","article-title":"Quantum dynamics of\nthe ultrafast \u03c0\u03c0*\/n\u03c0* population transfer in uracil and 5-fluoro-uracil in water and\nacetonitrile","volume":"113","author":"Improta","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"2026090808101546900_cit28","doi-asserted-by":"publisher","first-page":"18903","DOI":"10.1021\/jacs.6c00684","article-title":"A Twist in Electronic\nRelaxation of Pyrimidine Nucleosides and Nucleotides: Impact of C5Methylation\non Nonadiabatic Transition and Photohydration Damage","volume":"48","author":"Ghosh","year":"2026","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808101546900_cit29","doi-asserted-by":"publisher","first-page":"1198","DOI":"10.1002\/anie.200802019","article-title":"QM\/MM methods for biomolecular systems","volume":"48","author":"Senn","year":"2009","journal-title":"Angew.\nChem., Int. Ed."},{"key":"2026090808101546900_cit30","doi-asserted-by":"publisher","first-page":"021101","DOI":"10.1063\/5.0133646","article-title":"An efficient electrostatic embedding\nQM\/MM method using periodic boundary conditions based on particle-mesh\nEwald sums and electrostatic potential fitted charge operators","volume":"158","author":"Bonfrate","year":"2023","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit31","doi-asserted-by":"publisher","first-page":"4338","DOI":"10.1021\/acs.jctc.4c00201","article-title":"Analytic Gradients for the Electrostatic\nEmbedding QM\/MM Model in Periodic Boundary Conditions Using Particle-Mesh\nEwald Sums and Electrostatic Potential Fitted Charge Operators","volume":"20","author":"Bonfrate","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808101546900_cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70107","article-title":"Assessment\nof Free Energies From\nElectrostatic Embedding Density Functional Tight Binding-Based\/Molecular\nMechanics in Periodic Boundary Conditions","volume":"46","author":"Bonfrate","year":"2025","journal-title":"J.\nComput. Chem."},{"key":"2026090808101546900_cit33","doi-asserted-by":"publisher","first-page":"9196","DOI":"10.1021\/acs.jcim.5c01563","article-title":"Efficient Free Energies from a Simplified\nElectrostatic Embedding QM\/MM Approach Based on Electrostatic Potential\nFitted Operators","volume":"65","author":"Bonfrate","year":"2025","journal-title":"J. Chem. Inf. Model."},{"key":"2026090808101546900_cit34","doi-asserted-by":"publisher","first-page":"104101","DOI":"10.1063\/1.5044202","article-title":"Eliminating spin-contamination\nof spin-flip time dependent density functional theory within linear\nresponse formalism by the use of zeroth-order mixed-reference (MR)\nreduced density matrix","volume":"149","author":"Lee","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit35","doi-asserted-by":"publisher","first-page":"184111","DOI":"10.1063\/1.5086895","article-title":"Efficient\nimplementations of analytic energy gradient for mixed-reference spin-flip\ntime-dependent density functional theory (MRSF-TDDFT)","volume":"150","author":"Lee","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit36","doi-asserted-by":"publisher","first-page":"8896","DOI":"10.1021\/acs.jpclett.3c02296","article-title":"Mixed-reference\nspin-flip time-dependent density functional theory: Multireference\nadvantages with the practicality of linear response theory","volume":"14","author":"Park","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808101546900_cit37","doi-asserted-by":"publisher","first-page":"330","DOI":"10.1002\/bkcs.70011","article-title":"MRSF-TDDFT: A new tool in quantum\nchemistry for better understanding molecules and materials","volume":"46","author":"Park","year":"2025","journal-title":"Bull. Korean Chem. Soc."},{"key":"2026090808101546900_cit38","doi-asserted-by":"publisher","first-page":"538","DOI":"10.1021\/acs.jctc.0c01075","article-title":"Analytic Energy, Gradient, and Hessian of Electrostatic\nEmbedding QM\/MM Based on Electrostatic Potential-Fitted Atomic Charges\nScaling Linearly with the MM Subsystem Size","volume":"17","author":"Huix-Rotllant","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808101546900_cit39","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1002\/qua.560160825","article-title":"Derivative\nstudies\nin Hartree-Fock and M\u00f8ller-plesset theories","volume":"16","author":"Pople","year":"1979","journal-title":"Int. J. Quantum Chem."},{"key":"2026090808101546900_cit40","doi-asserted-by":"publisher","first-page":"031104","DOI":"10.1063\/1.5020808","article-title":"Review of force fields and intermolecular potentials\nused in atomistic computational materials research","volume":"5","author":"Harrison","year":"2018","journal-title":"Appl. Phys. Rev."},{"issue":"15","key":"2026090808101546900_cit41","doi-asserted-by":"publisher","first-page":"154102","DOI":"10.1063\/5.0005188","article-title":"Recent\ndevelopments in the general atomic and molecular\nelectronic structure system","volume":"152","author":"Barca","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit42","unstructured":"Ponder, J. W.\n          \n          TINKER:\nSoftware tools for molecular design, version 8.10.1; TINKER: Software tools for molecular design, 2021; http:\/\/dasher.wustl.edu\/tinker."},{"key":"2026090808101546900_cit43","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1016\/j.cpc.2013.09.018","article-title":"PLUMED 2: New feathers for an old\nbird","volume":"185","author":"Tribello","year":"2014","journal-title":"Comput.\nPhys. Commun."},{"key":"2026090808101546900_cit44","doi-asserted-by":"publisher","first-page":"3586","DOI":"10.1021\/jp973084f","article-title":"All-Atom Empirical Potential for Molecular Modeling\nand Dynamics Studies of Proteins","volume":"102","author":"MacKerell","year":"1998","journal-title":"J. Phys. Chem.\nB"},{"issue":"8","key":"2026090808101546900_cit45","doi-asserted-by":"publisher","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit46","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1016\/j.cpc.2008.01.006","article-title":"Stochastic thermostats: comparison of local and global\nschemes","volume":"179","author":"Bussi","year":"2008","journal-title":"Comput. Phys. Commun."},{"key":"2026090808101546900_cit47","doi-asserted-by":"publisher","first-page":"074101","DOI":"10.1063\/1.3073889","article-title":"Isothermal-isobaric molecular dynamics\nusing stochastic velocity rescaling","volume":"130","author":"Bussi","year":"2009","journal-title":"J. Chem.\nPhys."},{"key":"2026090808101546900_cit48","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1021\/acs.jctc.7b00947","article-title":"Parametrization\nand Benchmark of Long-Range Corrected DFTB2 for Organic Molecules","volume":"14","author":"Vuong","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808101546900_cit49","doi-asserted-by":"publisher","first-page":"130","DOI":"10.1016\/0021-9991(76)90059-0","article-title":"Some multistep\nmethods for use in molecular dynamics calculations","volume":"20","author":"Beeman","year":"1976","journal-title":"J. Comput. Phys."},{"key":"2026090808101546900_cit50","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1002\/poc.610030304","article-title":"Stereochemical\nstudies. XXXIV. Quantitative\ndescription of ring puckering via torsional angles. The case of six-membered\nrings","volume":"3","author":"Zefirov","year":"1990","journal-title":"J. Phys. Org. Chem."},{"key":"2026090808101546900_cit51","doi-asserted-by":"publisher","first-page":"3476","DOI":"10.1021\/jp070857j","article-title":"Are isolated\nnucleic acid bases really planar? A Car-Parrinello molecular dynamics\nstudy","volume":"111","author":"Isayev","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"2026090808101546900_cit52","doi-asserted-by":"publisher","first-page":"1354","DOI":"10.1021\/ja00839a011","article-title":"General definition\nof ring puckering coordinates","volume":"97","author":"Cremer","year":"1975","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026090808101546900_cit53","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program\nsystem","volume":"2","author":"Neese","year":"2012","journal-title":"Wiley Interdiscip. Rev.: comput. Mol.\nSci."},{"key":"2026090808101546900_cit54","doi-asserted-by":"publisher","first-page":"799","DOI":"10.1039\/P29930000799","article-title":"COSMO: a new\napproach to dielectric\nscreening in solvents with explicit expressions for the screening\nenergy and its gradient","volume":"2","author":"Klamt","year":"1993","journal-title":"J. Chem. Soc., Perkin\nTrans."},{"issue":"21","key":"2026090808101546900_cit55","doi-asserted-by":"publisher","first-page":"9312","DOI":"10.1063\/1.469990","article-title":"Incorporation of solvent effects\ninto density functional calculations of molecular energies and geometries","volume":"103","author":"Andzelm","year":"1995","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit56","doi-asserted-by":"publisher","first-page":"1995","DOI":"10.1021\/jp9716997","article-title":"Quantum Calculation of Molecular Energies and Energy Gradients in\nSolution by a Conductor Solvent Model","volume":"102","author":"Barone","year":"1998","journal-title":"J. Phys.\nChem. A"},{"key":"2026090808101546900_cit57","doi-asserted-by":"publisher","first-page":"669","DOI":"10.1002\/jcc.10189","article-title":"Energies, structures,\nand electronic properties of molecules in solution with the C-PCM\nsolvation model","volume":"24","author":"Cossi","year":"2003","journal-title":"J. Comput. Chem."},{"key":"2026090808101546900_cit58","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\ncorrelation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"2026090808101546900_cit59","doi-asserted-by":"publisher","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","article-title":"Results obtained with\nthe correlation energy density functionals of becke and Lee, Yang\nand Parr","volume":"157","author":"Miehlich","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2026090808101546900_cit60","doi-asserted-by":"publisher","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A new mixing\nof Hartree\u2013Fock and local density-functional theories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit61","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence\nand quadruple zeta valence quality for H to Rn: Design and assessment\nof accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808101546900_cit62","doi-asserted-by":"publisher","first-page":"104109","DOI":"10.1063\/5.0058766","article-title":"An improved\nchain of spheres for exchange algorithm","volume":"155","author":"Helmich-Paris","year":"2021","journal-title":"J.\nChem. Phys."},{"key":"2026090808101546900_cit63","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1039\/b515623h","article-title":"Accurate Coulomb-fitting\nbasis sets for H to Rn","volume":"8","author":"Weigend","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808101546900_cit64","doi-asserted-by":"publisher","first-page":"154122","DOI":"10.1063\/1.5090222","article-title":"A generally applicable\natomic-charge dependent London dispersion correction","volume":"150","author":"Caldeweyher","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026090808101546900_cit65","unstructured":"Grossfield, A.\n          \n          WHAM: The\nweighted histogram analysis method, version 2.0.11; WHAM, 2023; http:\/\/membrane.urmc.rochester.edu\/content\/wham. (accessed 2025\u201312\u201317)."},{"issue":"20","key":"2026090808101546900_cit66","doi-asserted-by":"publisher","first-page":"6933","DOI":"10.1021\/acs.jctc.3c00182","article-title":"The OpenMolcas Web: A community-driven approach to advancing computational\nchemistry","volume":"19","author":"Li Manni","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808101546900_cit67","doi-asserted-by":"publisher","first-page":"1482","DOI":"10.1039\/C6SC03759C","article-title":"The IPEA dilemma\nin CASPT2","volume":"8","author":"Zobel","year":"2017","journal-title":"Chem. Sci."},{"key":"2026090808101546900_cit68","doi-asserted-by":"publisher","first-page":"7458","DOI":"10.1021\/jp049940m","article-title":"Ab Initio Molecular\nDynamics Study of Uracil in Aqueous Solution","volume":"108","author":"Gaigeot","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2026090808101546900_cit69","doi-asserted-by":"publisher","first-page":"6995","DOI":"10.1021\/acs.jpca.1c05288","article-title":"Modeling the Ultrafast\nElectron Attachment Dynamics of Solvated Uracil","volume":"125","author":"Ansto\u0308ter","year":"2021","journal-title":"J. Phys. Chem. A"}],"container-title":["Journal of Chemical Theory\nand Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c01045","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/9000\/67409759\/acs.jctc.6c01045.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/9000\/67409759\/acs.jctc.6c01045.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T12:30:43Z","timestamp":1788870643000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jctcce\/article\/22\/17\/9000\/5329124\/Nonadiabatic-Dynamics-of-Uracil-in-Aqueous"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,25]]},"references-count":69,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,8,25]]},"published-print":{"date-parts":[[2026,9,8]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.6c01045","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15004044\/v1","asserted-by":"object"}]},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,25]]}}}