{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T13:19:47Z","timestamp":1784035187740,"version":"3.55.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"13","license":[{"start":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T00:00:00Z","timestamp":1782777600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T00:00:00Z","timestamp":1782777600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T00:00:00Z","timestamp":1782777600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2026,7,14]]},"DOI":"10.1021\/acs.jctc.6c00401","type":"journal-article","created":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T22:14:42Z","timestamp":1782857682000},"page":"6487-6496","source":"Crossref","is-referenced-by-count":0,"title":["Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4123-6098","authenticated-orcid":true,"given":"Saurabh","family":"Shivpuje","sequence":"first","affiliation":[{"name":"Moderna","place":["Cambridge, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tanvi P.","family":"Gujarati","sequence":"additional","affiliation":[{"name":"IBM Quantum, Almaden Research Center","place":["San Jose, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Richard","family":"Van","sequence":"additional","affiliation":[{"name":"Moderna","place":["Cambridge, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"suffix":"IV","given":"Frank C.","family":"Pickard","sequence":"additional","affiliation":[{"name":"Moderna","place":["Cambridge, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Triet","family":"Friedhoff","sequence":"additional","affiliation":[{"name":"IBM Quantum, T. J. Watson Research Center","place":["Yorktown Heights, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2965-8642","authenticated-orcid":true,"given":"Ieva","family":"Liepuoniute","sequence":"additional","affiliation":[{"name":"IBM Quantum, Almaden Research Center","place":["San Jose, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wade","family":"Davis","sequence":"additional","affiliation":[{"name":"Moderna","place":["Cambridge, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1528-6438","authenticated-orcid":true,"given":"Gavin O.","family":"Jones","sequence":"additional","affiliation":[{"name":"IBM Quantum, T. J. Watson Research Center","place":["Yorktown Heights, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexey","family":"Galda","sequence":"additional","affiliation":[{"name":"Moderna","place":["Cambridge, United States"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198911931"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1239176"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1126\/science.36.926.385"},{"key":"ref4\/cit4","volume-title":"Modern Molecular Photochemistry","author":"Turro N. J.","year":"1991"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-018-0008-8"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.3c02109"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)60265-0"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)85701-0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ja711385t"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2011.06.066"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01561"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/cr1002722"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jp1012939"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ja010750o"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jo034949q"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5c00801"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adu9991"},{"key":"ref18\/cit18","unstructured":"Kanno, K.; Kohda, M.; Imai, R.; Koh, S.; Mitarai, K.; Mizukami, W.; Nakagawa, Y. O. Quantum-Selected Configuration Interaction: Classical Diagonalization of Hamiltonians in Subspaces Selected by Quantum Computers\n                      arXiv\n                      2023 https:\/\/arxiv.org\/abs\/2302.11320."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(84)85513-X"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c03225"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c01190"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5c01030"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","unstructured":"Kaliakin, D.; Shajan, A.; Robledo Moreno, J.; Li, Z.; Mitra, A.; Motta, M.; Johnson, C.; Saki, A. A.; Das, S.; Sitdikov, I.; Mezzacapo, A.; Merz, J.; Kenneth, M. Accurate Quantum-Centric Simulations of Supramolecular Interactions\n                      arXiv\n                      2024 https:\/\/arxiv.org\/abs\/2410.09209.","DOI":"10.1038\/s42005-025-02305-9"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c00075"},{"key":"ref25\/cit25","unstructured":"Smith, T.; Gujarati, T. P.; Motta, M.; Link, B.; Liepuoniute, I.; Friedhoff, T.; Nishimura, H.; Nguyen, N.; Williams, K. S.; Robledo Moreno, J.; Johnson, C.; Sung, K. J.; Saki, A. A.; Kagele, M. Quantum-Centric Simulation of Hydrogen Abstraction by Sample-Based Quantum Diagonalization and Entanglement Forging\n                      arxiv\n                      2025 https:\/\/arxiv.org\/abs\/2508.08229."},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1088\/2058-9565\/adb781"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-59716-z"},{"key":"ref28\/cit28","unstructured":"Yu, J.; Moreno, J. R.; Iosue, J. T. Quantum-Centric Algorithm for Sample-Based Krylov Diagonalization\n                      arXiv\n                      2025 https:\/\/arxiv.org\/abs\/2501.09702."},{"key":"ref29\/cit29","unstructured":"Piccinelli, S.; Baiardi, A.; Barison, S.; Rossmannek, M.; Carrera Vazquez, A.; Tacchino, F.; Mensa, S.; Altamura, E.; Alavi, A.; Motta, M.; Robledo-Moreno, J.; Kirby, W.; Sharma, K.; Mezzacapo, A.; Tavernelli, I. Quantum Chemistry with Provable Convergence via Randomized Sample-Based Krylov Quantum Diagonalization\n                      arxiv\n                      2025 https:\/\/arxiv.org\/abs\/2508.02578."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.98.1479"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC02516K"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004608"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1327"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1340"},{"key":"ref35\/cit35","unstructured":"Aleksandrowicz, G.; Alexander, T.; Barkoutsos, P.; Bello, L.; Ben-Haim, Y.; Bucher, D.; Cabrera-Hern\u00e1ndez, F. J.; Carballo-Franquis, J.; Chen, A.; Chen, C.F.Qiskit: An open-source framework for quantum computing. 2019; Vol. 16, p 61."},{"key":"ref36\/cit36","unstructured":"Saki, A. A.; Barison, S.; Fuller, B.; Garrison, J. R.; Glick, J. R.; Johnson, C.; Mezzacapo, A.; Robledo-Moreno, J.; Rossmannek, M.; Schweigert, P.; Sitdikov, I.; Sung, K. J. Qiskit addon: sample-based quantum diagonalization 2024 https:\/\/github.com\/Qiskit\/qiskit-addon-sqd (accessed July 2025)."},{"key":"ref37\/cit37","unstructured":"Avogadro. Avogadro:\nan open-source molecular builder and visualization tool. v1.2.0 2025 http:\/\/avogadro.cc\/ (accessed July 2025)."},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-17"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.52.997"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560180822"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/qua.22068"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.38.3098"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.443164"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00407"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1007\/BF01331938"},{"key":"ref47\/cit47","unstructured":"ffsim developers. ffsim: Faster simulations of fermionic\nquantum circuits. 2025 https:\/\/github.com\/qiskit-community\/ffsim (accessed July 2025)."},{"key":"ref48\/cit48","unstructured":"Javadi-Abhari, A.; Treinish, M.; Krsulich, K.; Wood, C. J.; Lishman, J.; Gacon, J.; Martiel, S. Quantum Computing with Qiskit\n                      arXiv\n                      2024 https:\/\/arxiv.org\/abs\/2405.08810."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.58.2733"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.87.270405"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1038\/1811000a0"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ja00872a043"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ja00084a052"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560360824"},{"key":"ref55\/cit55","unstructured":"Kirby, W.; Pokharel, B.; Moreno, J. R. Observation of Improved Accuracy over Classical Sparse Ground-State Solvers using a Quantum Computer\n                      arXiv\n                      2026 https:\/\/arxiv.org\/abs\/2603.03496."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c00375"},{"key":"ref57\/cit57","unstructured":"Walkup, R.; J\u00e4ykk\u00e4, J.; Pasichnyk, I. Scaling Sample-Based Quantum Diagonalization on GPU-Accelerated Systems using OpenMP Offload\n                      arXiv\n                      2026 https:\/\/arxiv.org\/abs\/2601.16169."},{"key":"ref58\/cit58","unstructured":"Doi, J.; Shirakawa, T.; Kawashima, Y.; Yunoki, S.; Horii, H. GPU-Accelerated Selected Basis Diagonalization with Thrust for SQD-based Algorithms\n                      arXiv\n                      2026 https:\/\/arxiv.org\/abs\/2601.16637."}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c00401","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.6c00401","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T12:52:33Z","timestamp":1784033553000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.6c00401"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,30]]},"references-count":58,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2026,7,14]]}},"alternative-id":["10.1021\/acs.jctc.6c00401"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.6c00401","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,30]]}}}