{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T22:38:50Z","timestamp":1790030330490,"version":"4.0.1"},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T00:00:00Z","timestamp":1787184000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100021856","name":"Ministero dell'Universit? e della Ricerca","doi-asserted-by":"publisher","award":["DM351"],"award-info":[{"award-number":["DM351"]}],"id":[{"id":"10.13039\/501100021856","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021856","name":"Ministero dell'Universit? e della Ricerca","doi-asserted-by":"publisher","award":["PRIN 2022KHEZTC"],"award-info":[{"award-number":["PRIN 2022KHEZTC"]}],"id":[{"id":"10.13039\/501100021856","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Horizon 2020 European Commission (EC)","award":["101020369"],"award-info":[{"award-number":["101020369"]}]}],"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>High-throughput virtual screening of molecules with suitable electronic properties rarely includes the computation of photophysical rate constants as target quantities. In this work, we develop a fully automated screening workflow capable of computing reverse intersystem crossing (RISC) rates for a large set of systems. The workflow is specifically designed to identify promising thermally activated delayed fluorescence (TADF) emitters and is applied to a medium-sized data set of 70 molecules. These candidates were selected from a database of 150,000 conjugated organic molecules not specifically tailored for TADF, based on desirable excited-state properties at the ground-state geometry (vertical singlet\u2013triplet energy gap and oscillator strength). RISC rates were computed using a fully quantum-mechanical approach based on Fermi\u2019s golden rule, which explicitly accounts for all nuclear degrees of freedom. The workflow autonomously performs the initial screening steps by excluding molecules that fail the required geometry optimization and frequency calculations and by diagnosing cases that cannot be reliably treated within the proposed framework, thereby ensuring robustness and reliability. Our results show that including RISC rate calculations drastically reduces the number of viable TADF candidates. This reduction arises from the combined effect of the key parameters governing the rate, mainly the adiabatic singlet\u2013triplet energy gap and the reorganization energy.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c00881","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T17:01:55Z","timestamp":1787245315000},"page":"9100-9108","source":"Crossref","is-referenced-by-count":1,"title":["Computation of\nNonradiative Rates for High-Throughput\nVirtual Screening: Application to the Discovery of Potential TADF\nMolecules"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-2703-4317","authenticated-orcid":true,"given":"Teodoro","family":"Pizza","sequence":"first","affiliation":[{"name":"Universita\u0300 di Salerno , , Via Giovanni Paolo II, 132 , , ,","place":["Fisciano, SA, Italy, I-84084"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5447-5648","authenticated-orcid":true,"given":"Alessandro","family":"Troisi","sequence":"additional","affiliation":[{"name":"University of Liverpool , , , ,","place":["Liverpool, U.K., L69 7ZD"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5157-9644","authenticated-orcid":true,"given":"Amedeo","family":"Capobianco","sequence":"additional","affiliation":[{"name":"Universita\u0300 di Salerno , , Via Giovanni Paolo II, 132 , , ,","place":["Fisciano, SA, Italy, I-84084"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,20]]},"reference":[{"key":"2026090808092431500_cit1","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202401291","article-title":"Evolution of Organic\nLight Emitting Diode (OLED) Materials and their Impact on Display\nTechnology","volume":"20","author":"Banerjee","year":"2025","journal-title":"Chem. \u2013 Asian J."},{"key":"2026090808092431500_cit2","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1038\/25954","article-title":"Highly\nefficient phosphorescent\nemission from organic electroluminescent devices","volume":"395","author":"Baldo","year":"1998","journal-title":"Nature"},{"key":"2026090808092431500_cit3","doi-asserted-by":"publisher","first-page":"210","DOI":"10.1038\/s41563-021-01132-x","article-title":"Thermally activated delayed fluorescence (TADF)\norganic molecules for efficient X-ray scintillation and imaging","volume":"21","author":"Ma","year":"2022","journal-title":"Nat. Mater."},{"key":"2026090808092431500_cit4","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2018.20","article-title":"All-organic\nthermally\nactivated delayed fluorescence materials for organic light-emitting\ndiodes","volume":"3","author":"Liu","year":"2018","journal-title":"Nat. Rev. Mater."},{"key":"2026090808092431500_cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45717-x","article-title":"A general supramolecular strategy for fabricating full-color-tunable\nthermally activated delayed fluorescence materials","volume":"15","author":"Xue","year":"2024","journal-title":"Nat. Commun."},{"key":"2026090808092431500_cit6","doi-asserted-by":"publisher","first-page":"26135","DOI":"10.1039\/D1CP03792G","article-title":"The role of excited-state\ncharacter, structural relaxation, and symmetry breaking in enabling\ndelayed fluorescence activity in push-pull chromophores","volume":"23","author":"Kimber","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808092431500_cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2023.215100","article-title":"Phosphorescent organic light-emitting\ndevices: Iridium based emitter materials - An overview","volume":"483","author":"Jayabharathi","year":"2023","journal-title":"Coord. Chem. Rev."},{"key":"2026090808092431500_cit8","doi-asserted-by":"publisher","first-page":"234","DOI":"10.1038\/nature11687","article-title":"Highly efficient\norganic Light-Emitting diodes from delayed Fluorescence","volume":"492","author":"Uoyama","year":"2012","journal-title":"Nature"},{"key":"2026090808092431500_cit9","doi-asserted-by":"publisher","first-page":"3872","DOI":"10.1021\/ct400415r","article-title":"Computational Prediction for Singlet-\nand Triplet-Transition Energies of Charge-Transfer Compounds","volume":"9","author":"Huang","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808092431500_cit10","doi-asserted-by":"publisher","first-page":"21639","DOI":"10.1039\/C7CP02615C","article-title":"Theoretical tuning of the singlet-triplet\nenergy gap to achieve efficient long-wavelength thermally activated\ndelayed fluorescence emitters: the impact of substituents","volume":"19","author":"Wang","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090808092431500_cit11","doi-asserted-by":"publisher","first-page":"3324","DOI":"10.1039\/D1TC00002K","article-title":"Novel thermally\nactivated delayed fluorescence materials by high-throughput virtual\nscreening: going beyond donor-acceptor design","volume":"9","author":"Zhao","year":"2021","journal-title":"J. Mater. Chem. C"},{"key":"2026090808092431500_cit12","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202418097","article-title":"Declined S1 but Constant T1 Energy: Thermally Activated Delayed\nFluorescence with Triplet Blocking Effect","volume":"64","author":"Song","year":"2025","journal-title":"Angew.\nChem., Int. Ed."},{"key":"2026090808092431500_cit13","doi-asserted-by":"publisher","DOI":"10.1002\/cptc.202200248","article-title":"Fine-Tuning the\nPhotophysics of Donor-Acceptor (D-A3) Thermally Activated Delayed\nFluorescence Emitters Using Isomerisation","volume":"7","author":"dos Santos","year":"2023","journal-title":"ChemPhotoChem"},{"key":"2026090808092431500_cit14","doi-asserted-by":"publisher","first-page":"19759","DOI":"10.1021\/acs.jpcc.6b05537","article-title":"Supramolecular\nStructure-Dependent\nThermally-Activated Delayed Fluorescence (TADF) Properties of Organic\nPolymorphs","volume":"120","author":"Zhang","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"2026090808092431500_cit15","doi-asserted-by":"publisher","first-page":"1558","DOI":"10.1002\/adom.201600304","article-title":"Tailoring\nOptoelectronic Properties\nof Phenanthroline-Based Thermally Activated Delayed Fluorescence Emitters\nthrough Isomer Engineering","volume":"4","author":"Wu","year":"2016","journal-title":"Adv. Opt. Mater."},{"key":"2026090808092431500_cit16","doi-asserted-by":"publisher","first-page":"3766","DOI":"10.1021\/cm402428a","article-title":"Twisted Intramolecular\nCharge Transfer State for Long-Wavelength Thermally Activated Delayed\nFluorescence","volume":"25","author":"Tanaka","year":"2013","journal-title":"Chem. Mater."},{"key":"2026090808092431500_cit17","doi-asserted-by":"publisher","first-page":"4042","DOI":"10.1021\/jacs.6b12124","article-title":"Up-Conversion Intersystem Crossing\nRates in Organic Emitters for Thermally Activated Delayed Fluorescence:\nImpact of the Nature of Singlet vs Triplet Excited States","volume":"139","author":"Samanta","year":"2017","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808092431500_cit18","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adk3219","article-title":"Extended theoretical\nmodeling of reverse intersystem crossing for thermally activated delayed\nfluorescence materials","volume":"10","author":"Hagai","year":"2024","journal-title":"Sci. Adv."},{"key":"2026090808092431500_cit19","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.1.075602","article-title":"Nature of the singlet and triplet\nexcitations mediating thermally activated delayed fluorescence","volume":"1","author":"Olivier","year":"2017","journal-title":"Phys. Rev. Mater."},{"key":"2026090808092431500_cit20","doi-asserted-by":"publisher","first-page":"6149","DOI":"10.1021\/acs.jpclett.8b02327","article-title":"Computational Design\nof Thermally Activated Delayed\nFluorescence Materials: The Challenges Ahead","volume":"9","author":"Olivier","year":"2018","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808092431500_cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17777-2","article-title":"Kinetic\nprediction\nof reverse intersystem crossing in organic donor-acceptor molecules","volume":"11","author":"Aizawa","year":"2020","journal-title":"Nat. Commun."},{"key":"2026090808092431500_cit22","doi-asserted-by":"publisher","DOI":"10.1002\/cptc.202200243","article-title":"Tailoring Donor-Acceptor\nEmitters to Minimise Localisation Induced\nQuenching of Thermally Activated Delayed Fluorescence","volume":"7","author":"Penfold","year":"2023","journal-title":"ChemPhotoChem"},{"key":"2026090808092431500_cit23","doi-asserted-by":"publisher","first-page":"3056","DOI":"10.1021\/acs.jpclett.5c00176","article-title":"The Importance of High-Frequency\nModes in the Prediction of RISC Rates for TADF Molecules","volume":"16","author":"Pizza","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808092431500_cit24","doi-asserted-by":"publisher","first-page":"2437","DOI":"10.1021\/acs.jpcc.1c10612","article-title":"Theoretical study on the light-emitting\nmechanism of multifunctional thermally activated delayed fluorescence\nmolecules","volume":"126","author":"Zhang","year":"2022","journal-title":"J. Phys. Chem. C"},{"key":"2026090808092431500_cit25","doi-asserted-by":"publisher","first-page":"1120","DOI":"10.1038\/nmat4717","article-title":"Design\nof efficient molecular organic light-emitting diodes by a high-throughput\nvirtual screening and experimental approach","volume":"15","author":"Go\u0301mez-Bombarelli","year":"2016","journal-title":"Nat. Mater."},{"key":"2026090808092431500_cit26","doi-asserted-by":"publisher","first-page":"2230","DOI":"10.1021\/acs.jcim.5c02978","article-title":"xTB-Based\nHigh-Throughput Screening of TADF Emitters: 747-Molecule Benchmark","volume":"66","author":"Tchapet Njafa","year":"2026","journal-title":"J. Chem. Inf. Model."},{"key":"2026090808092431500_cit27","doi-asserted-by":"publisher","first-page":"19212","DOI":"10.1039\/D5TC01938A","article-title":"A high throughput\nvirtual screening\napproach for identifying new thermally activated delayed fluorescence-based\nemitters","volume":"13","author":"Thapa","year":"2025","journal-title":"J. Mater. Chem. C"},{"key":"2026090808092431500_cit28","doi-asserted-by":"publisher","DOI":"10.1002\/adom.202200509","article-title":"Donor\u2013Acceptor\u2013Donor\n\u201cHot Exciton\u201d\nTriads for High Reverse Intersystem Crossing in OLEDs","volume":"10","author":"Zhu","year":"2022","journal-title":"Adv. Opt. Mater."},{"key":"2026090808092431500_cit29","doi-asserted-by":"publisher","first-page":"9303","DOI":"10.1039\/D5SC01903F","article-title":"Bayesian molecular\noptimization for accelerating reverse intersystem crossing","volume":"16","author":"Won","year":"2025","journal-title":"Chem. Sci."},{"key":"2026090808092431500_cit30","doi-asserted-by":"publisher","first-page":"23845","DOI":"10.1021\/acs.jpcc.3c05337","article-title":"Designing promising thermally activated delayed fluorescence emitters\nvia machine learning-assisted high-throughput virtual screening","volume":"127","author":"Bu","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"2026090808092431500_cit31","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2026.113143","article-title":"Data-driven\ndesign\nand screening of thermally activated delayed fluorescence (TADF) compounds\nusing TADF likeness and synthetic accessibility scores","volume":"606","author":"Ahmad","year":"2026","journal-title":"Chem. Phys."},{"key":"2026090808092431500_cit32","doi-asserted-by":"publisher","first-page":"16981","DOI":"10.1039\/D5TC01336D","article-title":"The importance of accounting\nfor non-radiative decay when screening materials for singlet fission:\nthe case of Pigment Red 254","volume":"13","author":"Hook","year":"2025","journal-title":"J. Mater. Chem.\nC"},{"key":"2026090808092431500_cit33","doi-asserted-by":"publisher","DOI":"10.1063\/1.5114789","article-title":"Discovery of blue singlet exciton fission molecules\nvia a high-throughput virtual screening and experimental approach","volume":"151","author":"Perkinson","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026090808092431500_cit34","doi-asserted-by":"publisher","first-page":"9934","DOI":"10.1021\/jp307887s","article-title":"Generating function approach to the\ncalculation of spectral band shapes of free-base chlorin including\nDuschinsky and Herzberg-Teller effects","volume":"116","author":"Borrelli","year":"2012","journal-title":"J. Phys.\nChem. A"},{"key":"2026090808092431500_cit35","doi-asserted-by":"publisher","DOI":"10.1063\/5.0200345","article-title":"The rates of non-adiabatic\nprocesses in large molecular systems: Toward an effective full-dimensional\nquantum mechanical approach","volume":"160","author":"Landi","year":"2024","journal-title":"J. Chem. Phys."},{"key":"2026090808092431500_cit36","doi-asserted-by":"publisher","first-page":"2023","DOI":"10.1039\/D6QM00090H","article-title":"Towards First-Principles\nPrediction of Open-Circuit Voltage and Short-Circuit Current Density\nin Small-Molecule BHJ Solar Cells","volume":"10","author":"Pizza","year":"2026","journal-title":"Mater. Chem.\nFront."},{"key":"2026090808092431500_cit37","doi-asserted-by":"publisher","first-page":"19790","DOI":"10.1021\/jacs.3c05452","article-title":"Identification of Unknown\nInverted Singlet-Triplet Cores by High-Throughput Virtual Screening","volume":"145","author":"Omar","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026090808092431500_cit38","doi-asserted-by":"publisher","first-page":"6065","DOI":"10.1021\/acs.jcim.0c00675","article-title":"ZINC20\u2013a free ultralarge-scale chemical database\nfor ligand discovery","volume":"60","author":"Irwin","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"2026090808092431500_cit39","doi-asserted-by":"publisher","first-page":"1476","DOI":"10.1021\/acs.jctc.5c01587","article-title":"Predicting S1 TDDFT Energies\nfrom ZINDO Calculations Using Message-Passing \u0394ML\nwith Electronically Informed Descriptors","volume":"22","author":"Coxson","year":"2026","journal-title":"J.\nChem. Theory Comput."},{"key":"2026090808092431500_cit40","doi-asserted-by":"publisher","first-page":"4069","DOI":"10.1039\/D4QM00714J","article-title":"Elementary Processes in Ternary Solar Cells","volume":"8","author":"Pizza","year":"2024","journal-title":"Mater. Chem. Front."},{"key":"2026090808092431500_cit41","doi-asserted-by":"publisher","first-page":"18870","DOI":"10.1021\/acs.jpcc.5b04038","article-title":"First Principle\nAnalysis of Charge Dissociation and Charge Recombination Processes\nin Organic Solar Cells","volume":"119","author":"Velardo","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"2026090808092431500_cit42","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abe5769","article-title":"Thermal equilibration between singlet\nand triplet excited states in organic fluorophore for submicrosecond\ndelayed fluorescence","volume":"7","author":"Aizawa","year":"2021","journal-title":"Sci. Adv."},{"key":"2026090808092431500_cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ed052p299","article-title":"Microscopic\nreversibility and detailed balance. An analysis","volume":"52","author":"Mahan","year":"1975","journal-title":"J. Chem. Educ."},{"key":"2026090808092431500_cit44","doi-asserted-by":"publisher","first-page":"1752","DOI":"10.1063\/1.1700283","article-title":"The Franck-Condon\nprinciple and its application to crystals","volume":"20","author":"Lax","year":"1952","journal-title":"J.\nChem. Phys."},{"key":"2026090808092431500_cit45","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1143\/PTP.13.160","article-title":"Application of the\nmethod of generating function to\nradiative and non-radiative transitions of a trapped electron in a\ncrystal","volume":"13","author":"Kubo","year":"1955","journal-title":"Prog. Theor. Phys."},{"key":"2026090808092431500_cit46","first-page":"551","article-title":"The Importance\nof the Electron Spectrum in Multi Atomic Molecules. Concerning the\nFranck-Condon Principle","volume":"7","author":"Duschinsky","year":"1937","journal-title":"Acta Physicochim. URSS"},{"key":"2026090808092431500_cit47","doi-asserted-by":"publisher","first-page":"7603","DOI":"10.1021\/acs.jpclett.4c01437","article-title":"Reverse Intersystem\nCrossing Dynamics in Vibronically Modulated Inverted Singlet-Triplet\nGap System: A Wigner Phase Space Study","volume":"15","author":"Karak","year":"2024","journal-title":"J. Phys.\nChem. Lett."},{"key":"2026090808092431500_cit48","doi-asserted-by":"publisher","first-page":"369","DOI":"10.1021\/acs.jpclett.8b03624","article-title":"Strong Duschinsky\nMixing Induced Breakdown of Kasha\u2019s Rule in an Organic Phosphor","volume":"10","author":"Paul","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808092431500_cit49","doi-asserted-by":"publisher","first-page":"621","DOI":"10.1021\/acs.jctc.9b01014","article-title":"Spin-Vibronic Model for Quantitative\nPrediction of Reverse Intersystem Crossing Rate in Thermally Activated\nDelayed Fluorescence Systems","volume":"16","author":"Kim","year":"2020","journal-title":"J. Chem. Theory\nComput."},{"key":"2026090808092431500_cit50","doi-asserted-by":"publisher","first-page":"8037","DOI":"10.1021\/acs.jpclett.5c01339","article-title":"Coherent electron transfer in cytochrome\nnanowires at 300 K","volume":"16","author":"Parson","year":"2025","journal-title":"J. Phys. Chem. Lett."},{"key":"2026090808092431500_cit51","doi-asserted-by":"publisher","first-page":"2999","DOI":"10.1021\/cr9904009","article-title":"Quantum mechanical\ncontinuum solvation\nmodels","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"2026090808092431500_cit52","doi-asserted-by":"publisher","first-page":"4959","DOI":"10.1021\/ct500618w","article-title":"Electronic\nPolarization in Organic Crystals: A Comparative Study of Induced Dipoles\nand Intramolecular Charge Redistribution Schemes","volume":"10","author":"D\u2019Avino","year":"2014","journal-title":"J. Chem. Theory Comput."},{"key":"2026090808092431500_cit53","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al.\n          \u201cGaussian16\nRevision C.01\u201d; Gaussian Inc.: Wallingford CT, 2016."},{"key":"2026090808092431500_cit54","doi-asserted-by":"publisher","first-page":"2943","DOI":"10.1063\/1.1590951","article-title":"Long-range\ncharge-transfer excited\nstates in time-dependent density functional theory require non-local\nexchange","volume":"119","author":"Dreuw","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2026090808092431500_cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.2831900","article-title":"Excitation energies\nin density functional theory: An evaluation and a diagnostic test","volume":"128","author":"Peach","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026090808092431500_cit56","doi-asserted-by":"publisher","first-page":"2353","DOI":"10.1021\/acs.jpclett.8b00242","article-title":"Self-interaction error in density\nfunctional theory: An appraisal","volume":"9","author":"Bao","year":"2018","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026090808092431500_cit57","doi-asserted-by":"publisher","first-page":"319","DOI":"10.1016\/j.chemphys.2016.08.023","article-title":"Benchmarking singlet and triplet excitation energies\nof molecular semiconductors for singlet fission: Tuning the amount\nof HF exchange and adjusting local correlation to obtain accurate\nfunctionals for singlet-triplet gaps","volume":"482","author":"Bru\u0308ckner","year":"2017","journal-title":"Chem.\nPhys."},{"key":"2026090808092431500_cit58","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70072","article-title":"On the Meaning\nof De-Excitations in Time-Dependent Density Functional Theory Computations","volume":"46","author":"Plasser","year":"2025","journal-title":"J. Comput. Chem."},{"key":"2026090808092431500_cit59","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.70019","article-title":"Software update:\nthe ORCA program systemversion 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"WIREs Comput.\nMol. Sci."},{"key":"2026090808092431500_cit60","unstructured":"Borrelli, R.; Capobianco, A.; Peluso, A.\n          MolFC: A program\nfor Franck-Condon integrals calculation. https:\/\/github.com\/rborrelli\/molfc."},{"key":"2026090808092431500_cit61","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-012-1181-3","article-title":"Franck-Condon factors\nin curvilinear coordinates: the photoelectron spectrum of ammonia","volume":"131","author":"Capobianco","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"2026090808092431500_cit62","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.800027","article-title":"Virtual Screening\nof TADF Emitters for Single-Layer OLEDs","volume":"9","author":"Lin","year":"2021","journal-title":"Front.\nChem."},{"key":"2026090808092431500_cit63","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-53740-1","article-title":"Rigid and\nplanar \u03c0-conjugated molecules leading to long-lived\nintramolecular charge-transfer\nstates exhibiting thermally activated delayed fluorescence","volume":"15","author":"Kuila","year":"2024","journal-title":"Nat. Commun."},{"key":"2026090808092431500_cit64","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202514617","article-title":"Methylation-Engineered MR-TADF Emitters for\nBT. 2020-Compliant Deep-Blue OLEDs with High kRISC and ACQ Resistance","volume":"38","author":"Wang","year":"2026","journal-title":"Adv. Mater."},{"key":"2026090808092431500_cit65","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.115201","article-title":"Spin-orbit\ncoupling and its effects in organic solids","volume":"85","author":"Yu","year":"2012","journal-title":"Phys. Rev. B"},{"key":"2026090808092431500_cit66","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1021\/acs.jpca.0c07848","article-title":"Reliable predictions\nof benzophenone singlet-triplet transition rates: A second-order cumulant\napproach","volume":"125","author":"Velardo","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2026090808092431500_cit67","doi-asserted-by":"publisher","first-page":"814","DOI":"10.1063\/1.1733166","article-title":"Relationship between\nAbsorption Intensity and Fluorescence\nLifetime of Molecules","volume":"37","author":"Strickler","year":"1962","journal-title":"J. Chem. Phys."}],"container-title":["Journal of Chemical Theory\nand Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c00881","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/9100\/66912942\/acs.jctc.6c00881.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jctcce\/article-pdf\/22\/17\/9100\/66912942\/acs.jctc.6c00881.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\/9100\/5278493\/Computation-of-Nonradiative-Rates-for-High"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,20]]},"references-count":67,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,8,20]]},"published-print":{"date-parts":[[2026,9,8]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.6c00881","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,20]]}}}