{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T15:24:37Z","timestamp":1787153077907,"version":"build-2736575974"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"32","license":[{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T00:00:00Z","timestamp":1785974400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-SC0018239"],"award-info":[{"award-number":["DE-SC0018239"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["2245240"],"award-info":[{"award-number":["2245240"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100013427","name":"Fairfield University","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/100013427","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,19]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The prospect of using lasers to selectively break chemical bonds in molecules is often thwarted by the intrinsic anharmonic mixing of the vibrational levels that lead to dissociation with a dense manifold of other vibrational states that do not. Using an ultraviolet-infrared (UV-IR) double resonance excitation scheme, we demonstrate both site- and mode-selective photodissociation of the O\u2013H bond in either of the two tyrosine chromophores (Tyr, Y) in a cryogenically cooled, gas phase protonated pentapeptide ion [YGGYL+H]+ with 231 vibrational modes. The two tyrosine\u2019s have unique UV absorptions with electronic origins separated from one another by 324 cm\u20131, enabling site-specific electronic excitation of the 1\u03c0\u03c0* state of the Y1 or Y4 chromophore. Isotopic substitution of 18OH on one of the two tyrosine\u2019s phenol moiety (forming Y(18O)GGYL or YGGY(18O)L) produces a shift in the infrared absorption frequency of the OH stretch fundamental of \u221211 cm\u20131. Since the OH stretch fundamental shifts by \u221272 cm\u20131 in the 1\u03c0\u03c0* state relative to the ground state, UV-IR spectra as a function of IR-UV time delay map out the excited state IR spectra and provides a means for promoting either OH group to OH(v = 1) in their 1\u03c0\u03c0* excited state. Using UV-IR excitation at short IR-UV delay times, we observe site-selective and mode-selective loss of the OH hydrogen atom, which is efficiently lost only when both UV and IR excitation are on the same Tyr chromophore, with a mode-selectivity of greater than 100:1. No other combination of UV and IR excitation produces any measurable H atom loss. Since the OH stretch coordinate is the reaction coordinate for H atom loss, we identify tunneling underneath the 1\u03c0\u03c0*\/1\u03c0\u03c3OH* conical intersection (CI) as responsible for the mode-selectivity of the photofragmentation, and argue that tunneling through the CI following OH(v = 1) excitation is fast enough that it competes favorably over vibrational energy scrambling, making it possible to selectively fragment either OH bond in this large molecule with high fidelity.<\/jats:p>","DOI":"10.1021\/jacs.6c12616","type":"journal-article","created":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T14:22:48Z","timestamp":1786026168000},"page":"35090-35100","source":"Crossref","is-referenced-by-count":0,"title":["Site-Specific and Mode-Specific\nPhotodissociation\nof OH bonds in a Pentapeptide by Laser-Driven Tunneling through a\nConical Intersection"],"prefix":"10.1021","volume":"148","author":[{"given":"Kendrew","family":"Au","sequence":"first","affiliation":[{"name":"Sandia National Laboratories , , , ,","place":["Livermore, California, United States, 94550"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Isaac","family":"Ofori","sequence":"additional","affiliation":[{"name":"Purdue University , , , ,","place":["West Lafayette, Indiana, United States, 47907-1393"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9011-0526","authenticated-orcid":true,"given":"Chin","family":"Lee","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories , , , ,","place":["Livermore, California, United States, 94550"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9387-9397","authenticated-orcid":true,"given":"Kyung-Chul","family":"Woo","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories , , , ,","place":["Livermore, California, United States, 94550"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3105-818X","authenticated-orcid":true,"given":"David M.","family":"Leitner","sequence":"additional","affiliation":[{"name":"University of Nevada-Reno , , , ,","place":["Reno, Nevada, United States, 89557"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matthew A.","family":"Kubasik","sequence":"additional","affiliation":[{"name":"Fairfield University , , , ,","place":["Fairfield, Connecticut, United States, 06824"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0445-2990","authenticated-orcid":true,"given":"Lyudmila","family":"Slipchenko","sequence":"additional","affiliation":[{"name":"Purdue University , , , ,","place":["West Lafayette, Indiana, United States, 47907-1393"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4468-5748","authenticated-orcid":true,"given":"Timothy S.","family":"Zwier","sequence":"additional","affiliation":[{"name":"Sandia National Laboratories , , , ,","place":["Livermore, California, United States, 94550"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,6]]},"reference":[{"issue":"31","key":"2026081910221630500_cit1","doi-asserted-by":"publisher","first-page":"12725","DOI":"10.1021\/jp9604812","article-title":"Bond-selected\nchemistry: Vibrational state control of photodissociation and bimolecular\nreaction","volume":"100","author":"Crim","year":"1996","journal-title":"J. Phys. Chem. A"},{"issue":"18","key":"2026081910221630500_cit2","doi-asserted-by":"publisher","first-page":"2541","DOI":"10.1021\/jz301038b","article-title":"A Reaction Accelerator:\nMid-infrared Strong Field Dissociation Yields Mode-Selective Chemistry","volume":"3","author":"Lee","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"issue":"29","key":"2026081910221630500_cit3","doi-asserted-by":"publisher","first-page":"6974","DOI":"10.1021\/acs.jpclett.1c01847","article-title":"Theory of\nMode-Selective Chemistry\nthrough Polaritonic Vibrational Strong Coupling","volume":"12","author":"Li","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"issue":"31","key":"2026081910221630500_cit4","doi-asserted-by":"publisher","first-page":"12735","DOI":"10.1021\/jp960698w","article-title":"Vibrational energy\nflow in highly excited molecules:\nRole of intramolecular vibrational redistribution","volume":"100","author":"Nesbitt","year":"1996","journal-title":"J. Phys. Chem. A"},{"issue":"2","key":"2026081910221630500_cit5","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1080\/014423598230117","article-title":"Molecular vibrational\nenergy flow: beyond the Golden\nRule","volume":"17","author":"Gruebele","year":"1998","journal-title":"Int. Rev. Phys. Chem."},{"issue":"2\u20134","key":"2026081910221630500_cit6","doi-asserted-by":"publisher","first-page":"433","DOI":"10.1080\/00268970701854789","article-title":"Quantum model of restricted\nvibrational energy flow\non the way to the transition state in unimolecular reactions","volume":"106","author":"Leitner","year":"2008","journal-title":"Mol. Phys."},{"issue":"4","key":"2026081910221630500_cit7","doi-asserted-by":"publisher","first-page":"255","DOI":"10.1021\/ar020230d","article-title":"Bond dissociation\nenergies of organic molecules","volume":"36","author":"Blanksby","year":"2003","journal-title":"Acc. Chem. Res."},{"issue":"19","key":"2026081910221630500_cit8","doi-asserted-by":"publisher","first-page":"13282","DOI":"10.1021\/jacs.4c01576","article-title":"Site-Specific\nPhotochemistry along\na Protonated Peptide Scaffold","volume":"146","author":"Foley","year":"2024","journal-title":"J. Am. Chem.\nSoc."},{"issue":"8","key":"2026081910221630500_cit9","doi-asserted-by":"publisher","first-page":"2849","DOI":"10.1021\/jacs.6b00093","article-title":"Gas-Phase Folding of a Prototypical Protonated Pentapeptide:\nSpectroscopic Evidence for Formation of a Charge-Stabilized beta-Hairpin","volume":"138","author":"Burke","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"47","key":"2026081910221630500_cit10","doi-asserted-by":"publisher","first-page":"9698","DOI":"10.1021\/acs.jpca.0c08927","article-title":"Effects\nof Ring Fluorination on the\nUltraviolet Photodissociation Dynamics of Phenol","volume":"124","author":"Cooper","year":"2020","journal-title":"J. Phys. Chem. A"},{"issue":"6","key":"2026081910221630500_cit11","doi-asserted-by":"publisher","first-page":"2434","DOI":"10.1039\/c3sc50296a","article-title":"O-H\nbond fission in 4-substituted\nphenols: S1 state predissociation viewed in a Hammett-like framework","volume":"4","author":"Karsili","year":"2013","journal-title":"Chem. Sci."},{"issue":"19","key":"2026081910221630500_cit12","doi-asserted-by":"publisher","DOI":"10.1063\/1.3585609","article-title":"Tunnelling\nunder a conical intersection:\nApplication to the product vibrational state distributions in the\nUV photodissociation of phenols","volume":"134","author":"Dixon","year":"2011","journal-title":"J. Chem. Phys."},{"issue":"42","key":"2026081910221630500_cit13","doi-asserted-by":"publisher","first-page":"6417","DOI":"10.1039\/b809250h","article-title":"Near-UV\nphotolysis of substituted phenols","volume":"10","author":"King","year":"2008","journal-title":"Phys. Chem.\nChem. Phys."},{"issue":"13","key":"2026081910221630500_cit14","doi-asserted-by":"publisher","DOI":"10.1063\/1.2353818","article-title":"High\nresolution photofragment translational spectroscopy studies of the\nnear ultraviolet photolysis of phenol","volume":"125","author":"Nix","year":"2006","journal-title":"J. Chem.\nPhys."},{"issue":"10","key":"2026081910221630500_cit15","doi-asserted-by":"publisher","DOI":"10.1063\/5.0143655","article-title":"Mode-dependent H atom tunneling dynamics\nof the S1 phenol is resolved by the simple topographic view of the\npotential energy surfaces along the conical intersection seam","volume":"158","author":"Kim","year":"2023","journal-title":"J. Chem. Phys."},{"issue":"7","key":"2026081910221630500_cit16","doi-asserted-by":"publisher","first-page":"1854","DOI":"10.1021\/acs.jpclett.0c03742","article-title":"Conformer-Specific\nTunneling Dynamics Dictated by the\nSeam Coordinate of the Conical Intersection","volume":"12","author":"Woo","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"issue":"8","key":"2026081910221630500_cit17","doi-asserted-by":"publisher","first-page":"1529","DOI":"10.1021\/acs.jpca.9b00327","article-title":"Multidimensional\nH Atom Tunneling Dynamics of Phenol:\nInterplay between Vibrations and Tunneling","volume":"123","author":"Woo","year":"2019","journal-title":"J. Phys. Chem. A"},{"issue":"29","key":"2026081910221630500_cit18","doi-asserted-by":"publisher","first-page":"8157","DOI":"10.1021\/jp9031223","article-title":"Exploring the Time-Scales\nof H-Atom Detachment from Photoexcited Phenol-h6 and Phenol-d5: Statistical\nvs Nonstatistical Decay","volume":"113","author":"Iqbal","year":"2009","journal-title":"J. Phys. Chem. A"},{"issue":"18","key":"2026081910221630500_cit19","doi-asserted-by":"publisher","DOI":"10.1063\/1.5006788","article-title":"Accuracy of trajectory\nsurface-hopping methods: Test\nfor a two-dimensional model of the photodissociation of phenol","volume":"147","author":"Xie","year":"2017","journal-title":"J. Chem. Phys."},{"issue":"22","key":"2026081910221630500_cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.3028049","article-title":"Ab initio characterization\nof the conical intersections involved in the photochemistry of phenol","volume":"129","author":"Vieuxmaire","year":"2008","journal-title":"J. Chem. Phys."},{"issue":"7","key":"2026081910221630500_cit21","doi-asserted-by":"publisher","first-page":"3296","DOI":"10.1021\/acs.chemrev.9b00316","article-title":"UV Photoinduced\nDynamics of Conformer-Resolved\nAromatic Peptides","volume":"120","author":"Soorkia","year":"2020","journal-title":"Chem. Rev."},{"key":"2026081910221630500_cit22","doi-asserted-by":"publisher","first-page":"196","DOI":"10.1016\/j.ijms.2014.08.012","article-title":"UV and\nIR spectroscopy of cold protonated leucine enkephalin","volume":"378","author":"Burke","year":"2015","journal-title":"Int. J. Mass Spectrom."},{"issue":"4","key":"2026081910221630500_cit23","doi-asserted-by":"publisher","first-page":"413","DOI":"10.1016\/0022-2852(67)90105-1","article-title":"2750-A Band System\nof Phenol. 2.\nExtended Vibrational Assignments and Band Countour Analysis","volume":"24","author":"Bist","year":"1967","journal-title":"I. Mol. Spectrosc."},{"issue":"3","key":"2026081910221630500_cit24","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1021\/jz2016318","article-title":"Direct Observation\nof Hydrogen Tunneling Dynamics in Photoexcited Phenol","volume":"3","author":"Roberts","year":"2012","journal-title":"J. Phys. Chem. Lett."},{"key":"2026081910221630500_cit25","doi-asserted-by":"publisher","first-page":"222","DOI":"10.1016\/j.cplett.2017.02.026","article-title":"Photodissociation of\nphenol via nonadiabatic tunneling: Comparison\nof two ab initio based potential energy surfaces","volume":"683","author":"Xie","year":"2017","journal-title":"Chem. Phys. Lett."},{"issue":"25","key":"2026081910221630500_cit26","doi-asserted-by":"publisher","first-page":"7828","DOI":"10.1021\/jacs.6b03288","article-title":"Nonadiabatic Tunneling in Photodissociation\nof Phenol","volume":"138","author":"Xie","year":"2016","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"2026081910221630500_cit27","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1021\/acs.jpclett.9b03407","article-title":"Insights into the Mechanism\nof Nonadiabatic Photodissociation from\nProduct Vibrational Distributions. The Remarkable Case of Phenol","volume":"11","author":"Xie","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"issue":"3","key":"2026081910221630500_cit28","doi-asserted-by":"publisher","first-page":"972","DOI":"10.1063\/1.470821","article-title":"High resolution\nUV spectroscopy of phenol and the hydrogen bonded phenol-water cluster","volume":"104","author":"Berden","year":"1996","journal-title":"J. Chem. Phys."},{"issue":"1\u20132","key":"2026081910221630500_cit29","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1016\/S0301-0104(02)00591-8","article-title":"The structure of phenol\nin the S1-state determined by high resolution UV-spectroscopy","volume":"283","author":"Ratzer","year":"2002","journal-title":"Chem. Phys."},{"issue":"20","key":"2026081910221630500_cit30","doi-asserted-by":"publisher","first-page":"2883","DOI":"10.1002\/rcm.2124","article-title":"Specific photodissociation\nof peptides with multi-stage mass spectrometry","volume":"19","author":"Tabarin","year":"2005","journal-title":"Rapid Commun. Mass Spectrom."},{"issue":"15","key":"2026081910221630500_cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.4897158","article-title":"Fragmentation mechanism\nof UV-excited peptides in the gas phase","volume":"141","author":"Zabuga","year":"2014","journal-title":"J.\nChem. Phys."},{"issue":"8","key":"2026081910221630500_cit32","doi-asserted-by":"publisher","DOI":"10.1063\/5.0055522","article-title":"Software for the frontiers of quantum chemistry:\nAn overview of developments in the Q-Chem 5 package","volume":"155","author":"Epifanovsky","year":"2021","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026081910221630500_cit33","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1021\/jp002747h","article-title":"The Effective Fragment\nPotential Method: A QM-Based\nMM Approach to Modeling Environmental Effects in Chemistry","volume":"105","author":"Gordon","year":"2001","journal-title":"J. Phys. Chem. A"},{"issue":"33","key":"2026081910221630500_cit34","doi-asserted-by":"publisher","first-page":"8824","DOI":"10.1021\/jp101797a","article-title":"Solvation\nof the Excited States of Chromophores in Polarizable Environment:\nOrbital Relaxation versus Polarization","volume":"114","author":"Slipchenko","year":"2010","journal-title":"J. Phys.\nChem. A"},{"issue":"21","key":"2026081910221630500_cit35","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202200648","article-title":"Versatile\nVibrational Energy Sensors for Proteins","volume":"61","author":"Lo\u0308ffler","year":"2022","journal-title":"Angew.\nChem., Int. Ed."},{"issue":"7","key":"2026081910221630500_cit36","doi-asserted-by":"publisher","first-page":"1698","DOI":"10.1021\/jp026462b","article-title":"Vibrational energy\ntransfer and heat conduction in\na protein","volume":"107","author":"Yu","year":"2003","journal-title":"J. Phys. Chem. B"},{"issue":"4","key":"2026081910221630500_cit37","doi-asserted-by":"publisher","first-page":"445","DOI":"10.1080\/00018732.2015.1109817","article-title":"Quantum\nergodicity and energy flow in molecules","volume":"64","author":"Leitner","year":"2015","journal-title":"Adv.\nPhys."},{"issue":"38","key":"2026081910221630500_cit38","doi-asserted-by":"publisher","first-page":"8623","DOI":"10.1021\/jp011043k","article-title":"Picosecond\nIR-UV pump-probe\nspectroscopy. IVR of OH stretching vibration of phenol and phenol\ndimer","volume":"105","author":"Ebata","year":"2001","journal-title":"J. Phys. Chem. A"},{"issue":"16","key":"2026081910221630500_cit39","doi-asserted-by":"publisher","first-page":"7400","DOI":"10.1063\/1.1668640","article-title":"Picosecond IR-UV pump-probe\nspectroscopic study of the dynamics of the vibrational relaxation\nof jet-cooled phenol. I. Intramolecular vibrational energy redistribution\nof the OH and CH stretching vibrations of bare phenol","volume":"120","author":"Yamada","year":"2004","journal-title":"J. Chem. Phys."},{"issue":"10","key":"2026081910221630500_cit40","doi-asserted-by":"publisher","first-page":"1170","DOI":"10.1039\/B614895F","article-title":"Picosecond IR-UV pump-probe spectroscopic\nstudy on the vibrational energy flow in isolated molecules and clusters","volume":"9","author":"Yamada","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"23","key":"2026081910221630500_cit41","doi-asserted-by":"publisher","first-page":"11530","DOI":"10.1063\/1.1829634","article-title":"Real-time\ndetection of doorway states\nin the intramolecular vibrational energy redistribution of the OH\/OD\nstretch vibration of phenol","volume":"121","author":"Yamada","year":"2004","journal-title":"J. Chem. Phys."},{"issue":"5\u20136","key":"2026081910221630500_cit42","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1016\/0009-2614(95)00170-9","article-title":"A Simple Matrix Model\nof Intramolecular Vibrational\nRedistribution and its Implications","volume":"235","author":"Bigwood","year":"1995","journal-title":"Chem. Phys.\nLett."},{"issue":"27","key":"2026081910221630500_cit43","doi-asserted-by":"publisher","first-page":"8554","DOI":"10.1021\/jp057229r","article-title":"Energetics\nand dynamics of fragmentation of protonated leucine enkephalin from\ntime-and energy-resolved surface-induced dissociation studies","volume":"110","author":"Laskin","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"2026081910221630500_cit44","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/j.ijms.2013.04.002","article-title":"A novel ion trap\nbased tandem mass spectrometer for\nthe spectroscopic study of cold gas phase polyatomic ions","volume":"348","author":"Redwine","year":"2013","journal-title":"Int. J. Mass spectrom."},{"issue":"16","key":"2026081910221630500_cit45","doi-asserted-by":"publisher","first-page":"3630","DOI":"10.1021\/acs.jpca.5c00314","article-title":"T. S. Periodic\nTrends of Ions Bound in Molecular Cages: Mn+- 2.2.2 -Benzocryptand\nComplexes in the Gas Phase","volume":"129","author":"Lee","year":"2025","journal-title":"J. Phys. Chem. A"},{"issue":"44","key":"2026081910221630500_cit46","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/b810189b","article-title":"Long-range corrected hybrid density functionals with\ndamped atom\u2013atom dispersion corrections","volume":"10","author":"Chai","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"8","key":"2026081910221630500_cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918","article-title":"Systematic\noptimization of long-range corrected hybrid\ndensity functionals","volume":"128","author":"Chai","year":"2008","journal-title":"J. Chem. Phys."},{"issue":"7","key":"2026081910221630500_cit48","doi-asserted-by":"publisher","first-page":"3654","DOI":"10.1063\/1.444267","article-title":"Self-consistent\nMolecular Orbital\nMethods. 23. A Polarization-type Basis Set for 2nd-Row Elements","volume":"77","author":"Francl","year":"1982","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2026081910221630500_cit49","doi-asserted-by":"publisher","first-page":"650","DOI":"10.1063\/1.438955","article-title":"Self-consistent\nMolecular-Orbital Methods. 20. Basis Set for Correlated Wave-Functions","volume":"72","author":"Krishnan","year":"1980","journal-title":"J. Chem. Phys."},{"issue":"8","key":"2026081910221630500_cit50","doi-asserted-by":"publisher","first-page":"2408","DOI":"10.1021\/ct2002804","article-title":"Charge-Transfer-Like\n\u03c0\u2192\u03c0* Excitations in Time-Dependent Density Functional\nTheory: A Conundrum and Its Solution","volume":"7","author":"Kuritz","year":"2011","journal-title":"J. Chem.\nTheory Comput.h"},{"issue":"2","key":"2026081910221630500_cit51","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1546","article-title":"The ezSpectra suite:\nAn easy-to-use toolkit for spectroscopy\nmodeling","volume":"12","author":"Gozem","year":"2022","journal-title":"WIREs Comput. Mol. Sci."},{"issue":"27","key":"2026081910221630500_cit52","doi-asserted-by":"publisher","first-page":"4853","DOI":"10.1021\/acs.jpca.5b12364","article-title":"An Efficient\nComputational Approach\nfor the Calculation of the Vibrational Density of States","volume":"120","author":"Aieta","year":"2016","journal-title":"J. Phys. Chem. A"},{"issue":"5","key":"2026081910221630500_cit53","doi-asserted-by":"publisher","first-page":"1538","DOI":"10.1021\/ct1000268","article-title":"Updated Branching\nPlane for Finding\nConical Intersections without Coupling Derivative Vectors","volume":"6","author":"Maeda","year":"2010","journal-title":"J. Chem. Theory Comput."},{"issue":"28","key":"2026081910221630500_cit54","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 1n\u03c0* State is\nthe Key","volume":"118","author":"Zhang","year":"2014","journal-title":"J. Phys. Chem. B"},{"issue":"4","key":"2026081910221630500_cit55","doi-asserted-by":"publisher","first-page":"1204","DOI":"10.1021\/jp076512i","article-title":"Characterization\nof the short-range\ncouplings in excitation energy transfer","volume":"112","author":"Hsu","year":"2008","journal-title":"J.\nPhys. Chem. C"}],"container-title":["Journal of the American\nChemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.6c12616","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/32\/35090\/66445855\/jacs.6c12616.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/32\/35090\/66445855\/jacs.6c12616.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T14:28:32Z","timestamp":1787149712000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jacsat\/article\/148\/32\/35090\/5249618\/Site-Specific-and-Mode-Specific-Photodissociation"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,6]]},"references-count":55,"journal-issue":{"issue":"32","published-online":{"date-parts":[[2026,8,6]]},"published-print":{"date-parts":[[2026,8,19]]}},"URL":"https:\/\/doi.org\/10.1021\/jacs.6c12616","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,6]]}}}