{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:31Z","timestamp":1792784851536,"version":"4.5.0"},"reference-count":85,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T00:00:00Z","timestamp":1791763200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T00:00:00Z","timestamp":1791763200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T00:00:00Z","timestamp":1791763200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100003845","name":"Indian Institute of Technology Madras","doi-asserted-by":"publisher","award":["Mphasis Faculty fellowship"],"award-info":[{"award-number":["Mphasis Faculty fellowship"]}],"id":[{"id":"10.13039\/501100003845","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003845","name":"Indian Institute of Technology Madras","doi-asserted-by":"publisher","award":["RF2627\/1567CY\/RFER008973"],"award-info":[{"award-number":["RF2627\/1567CY\/RFER008973"]}],"id":[{"id":"10.13039\/501100003845","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/na","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["ANRF\/ARG\/2025\/009797\/CS"],"award-info":[{"award-number":["ANRF\/ARG\/2025\/009797\/CS"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"},{"id":"https:\/\/ror.org\/03ffdsr55","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,21]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Quantum computers offer the potential to simulate chemical systems beyond the capabilities of classical computers. However, current quantum computing approaches to ab initio molecular dynamics (AIMD) and vibrational analysis largely rely on the Variational Quantum Eigensolver (VQE), whose circuit depth, iterative optimization, and measurement overhead hinder the practical simulation of molecular systems. Here, we extend Sample-based Quantum Diagonalization (SQD), a quantum sampling-based electronic-structure method, to AIMD and vibrational analysis on noisy quantum hardware. The resulting framework enables nuclear forces and Hessians to be derived from quantum-computed electronic energies, facilitating molecular dynamics and characterization of potential energy surfaces. We demonstrate the approach using diverse molecular processes, including H2 bond vibration, the proton-exchange reaction (H+ + H2), the bimolecular nucleophilic substitution (SN2) reaction (Cl\u2013 + CH3Cl), and proton-transfer dynamics between two water molecules involving transient formation of the Zundel cation (H2O\u00b7\u00b7\u00b7H+\u00b7\u00b7\u00b7OH2). Across these systems, SQD-AIMD trajectories and vibrational frequencies obtained with noisy quantum hardware\/noise-models show excellent agreement with classical reference calculations and substantially improved accuracy relative to previously reported VQE-based simulations. Importantly, the SQD-based approach eliminates costly variational optimization and significantly reduces measurement requirements relative to VQE, enabling AIMD simulations spanning approximately 500 timesteps (\u223c200 fs), substantially longer than previously reported AIMD simulations on quantum hardware. These results establish SQD-AIMD and SQD-vibrational analysis as practical and scalable frameworks for simulating chemical reaction dynamics and elucidating reaction mechanisms on near-term quantum hardware, extending quantum computing applications beyond static electronic structure calculations.<\/jats:p>","DOI":"10.1021\/jacs.6c12123","type":"journal-article","created":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T21:01:40Z","timestamp":1791838900000},"page":"44440-44453","source":"Crossref","is-referenced-by-count":0,"title":["Simulating\nChemical Reaction Dynamics Using Sample-Based\nQuantum Diagonalization: A Quantum-Centric Supercomputing Approach"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9361-6247","authenticated-orcid":true,"given":"Sumit","family":"Kumar","sequence":"first","affiliation":[{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]},{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3646-6948","authenticated-orcid":true,"given":"Kalpak","family":"Ghosh","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]},{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deepak","family":"Kumar","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1773-9226","authenticated-orcid":true,"given":"Sharma S. R. K. C.","family":"Yamijala","sequence":"additional","affiliation":[{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]},{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]},{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]},{"name":"Indian Institute of Technology Madras , , ,","place":["Chennai, India, 600036"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,12]]},"reference":[{"key":"2026102111090291300_cit1","doi-asserted-by":"publisher","first-page":"1514","DOI":"10.1002\/jcc.10231","article-title":"Exploring\npotential energy surfaces for chemical reactions: An overview of some\npractical methods","volume":"24","author":"Schlegel","year":"2003","journal-title":"J. Comput. Chem."},{"key":"2026102111090291300_cit2","doi-asserted-by":"publisher","first-page":"1866","DOI":"10.1021\/jz100626h","article-title":"Ab-Initio-Based Potential Energy\nSurfaces for Complex Molecules and Molecular Complexes","volume":"1","author":"Bowman","year":"2010","journal-title":"J. Phys. Chem. Lett."},{"key":"2026102111090291300_cit3","doi-asserted-by":"publisher","first-page":"225","DOI":"10.1002\/qua.560160825","article-title":"Derivative studies\nin hartree-fock and m\u00f8ller-plesset theories","volume":"16","author":"Pople","year":"2009","journal-title":"Int. J. Quantum Chem."},{"key":"2026102111090291300_cit4","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511609633","volume-title":"Ab Initio Molecular Dynamics:\nBasic Theory and Advanced Methods","author":"Marx","year":"2009"},{"key":"2026102111090291300_cit5","doi-asserted-by":"publisher","first-page":"R1297","DOI":"10.1088\/0953-8984\/14\/50\/202","article-title":"Ab initio\nmolecular dynamics: basic concepts, current trends and novel applications","volume":"14","author":"Tuckerman","year":"2002","journal-title":"J. Phys.:Condens. Matter"},{"key":"2026102111090291300_cit6","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1021\/ar010018u","article-title":"The Role and\nPerspective of Ab Initio\nMolecular Dynamics in the Study of Biological Systems","volume":"35","author":"Carloni","year":"2002","journal-title":"Acc. Chem. Res."},{"key":"2026102111090291300_cit7","doi-asserted-by":"publisher","first-page":"6654","DOI":"10.1073\/pnas.0500193102","article-title":"Ab initio molecular dynamics: Concepts,\nrecent developments, and future trends","volume":"102","author":"Iftimie","year":"2005","journal-title":"Proc.\nNatl. Acad. Sci. U.S.A."},{"key":"2026102111090291300_cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-018-0074-y","article-title":"Statistical variances of diffusional\nproperties from ab initio molecular dynamics simulations","volume":"4","author":"He","year":"2018","journal-title":"npj Comput. Mater."},{"key":"2026102111090291300_cit9","doi-asserted-by":"publisher","DOI":"10.1155\/2018\/9839641","article-title":"Computational Methods\nfor Ab Initio Molecular Dynamics","volume":"2018","author":"Paquet","year":"2018","journal-title":"Adv. Chem."},{"key":"2026102111090291300_cit10","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/0144235X.2011.649999","article-title":"Quantum dynamics\nof complex-forming bimolecular reactions","volume":"31","author":"Guo","year":"2012","journal-title":"Int.\nRev. Phys. Chem."},{"key":"2026102111090291300_cit11","doi-asserted-by":"publisher","first-page":"135","DOI":"10.1146\/annurev-physchem-040215-112016","article-title":"Recent Advances in Quantum Dynamics\nof Bimolecular Reactions","volume":"67","author":"Zhang","year":"2016","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2026102111090291300_cit12","doi-asserted-by":"publisher","DOI":"10.1186\/s40580-024-00418-5","article-title":"An elementary\nreview on basic principles\nand developments of qubits for quantum computing","volume":"11","author":"Chae","year":"2024","journal-title":"Nano Convergence"},{"key":"2026102111090291300_cit13","doi-asserted-by":"publisher","first-page":"66","DOI":"10.1002\/spe.3039","article-title":"Quantum computing:\nA taxonomy, systematic\nreview and future directions","volume":"52","author":"Gill","year":"2022","journal-title":"Software: Pract.\nExper."},{"key":"2026102111090291300_cit14","volume-title":"Quantum Computation\nand Quantum Information: 10th Anniversary Edition","author":"Nielsen","year":"2010"},{"key":"2026102111090291300_cit15","doi-asserted-by":"publisher","first-page":"10856","DOI":"10.1021\/acs.chemrev.8b00803","article-title":"Quantum Chemistry\nin the Age of Quantum Computing","volume":"119","author":"Cao","year":"2019","journal-title":"Chem. Rev."},{"key":"2026102111090291300_cit16","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.92.015003","article-title":"Quantum computational\nchemistry","volume":"92","author":"McArdle","year":"2020","journal-title":"Rev. Mod. Phys."},{"key":"2026102111090291300_cit17","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26990","article-title":"The basics\nof quantum computing for chemists","volume":"122","author":"Claudino","year":"2022","journal-title":"Int. J. Quantum\nChem."},{"key":"2026102111090291300_cit18","unstructured":"Kitaev, A. Y.\n          \n          Quantum measurements\nand the Abelian Stabilizer Problem\n          arXiv\n          1995\n          10.48550\/arXiv.quant-ph\/9511026."},{"key":"2026102111090291300_cit19","doi-asserted-by":"publisher","first-page":"2586","DOI":"10.1103\/PhysRevLett.79.2586","article-title":"Simulation of Many-Body Fermi Systems\non a Universal Quantum Computer","volume":"79","author":"Abrams","year":"1997","journal-title":"Phys. Rev.\nLett."},{"key":"2026102111090291300_cit20","doi-asserted-by":"publisher","first-page":"5162","DOI":"10.1103\/PhysRevLett.83.5162","article-title":"Quantum Algorithm Providing Exponential Speed Increase for Finding\nEigenvalues and Eigenvectors","volume":"83","author":"Abrams","year":"1999","journal-title":"Phys. Rev. Lett."},{"key":"2026102111090291300_cit21","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms5213","article-title":"A variational\neigenvalue solver on a photonic quantum processor","volume":"5","author":"Peruzzo","year":"2014","journal-title":"Nat. Commun."},{"key":"2026102111090291300_cit22","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/18\/2\/023023","article-title":"The theory\nof variational hybrid quantum-classical algorithms","volume":"18","author":"McClean","year":"2016","journal-title":"New J. Phys."},{"key":"2026102111090291300_cit23","doi-asserted-by":"publisher","DOI":"10.1186\/s41313-021-00032-6","article-title":"VQE method:\na short\nsurvey and recent developments","volume":"6","author":"Fedorov","year":"2022","journal-title":"Mater. Theory"},{"key":"2026102111090291300_cit24","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.physrep.2022.08.003","article-title":"The Variational Quantum\nEigensolver: A review of methods\nand best practices","volume":"986","author":"Tilly","year":"2022","journal-title":"Phys. Rep."},{"key":"2026102111090291300_cit25","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevX.6.031007","article-title":"Scalable Quantum Simulation\nof Molecular Energies","volume":"6","author":"O\u2019Malley","year":"2016","journal-title":"Phys. Rev. X"},{"key":"2026102111090291300_cit26","doi-asserted-by":"publisher","DOI":"10.1063\/5.0188249","article-title":"Ground\nstate property calculations of LiHn complexes using IBM Qiskit\u2019s\nquantum simulator","volume":"14","author":"Avramidis","year":"2024","journal-title":"AIP Adv."},{"key":"2026102111090291300_cit27","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1038\/nature23879","article-title":"Hardware-efficient variational quantum\neigensolver for small molecules and quantum magnets","volume":"549","author":"Kandala","year":"2017","journal-title":"Nature"},{"key":"2026102111090291300_cit28","doi-asserted-by":"publisher","DOI":"10.1063\/5.0054915","article-title":"Benchmarking the variational quantum eigensolver through\nsimulation of the ground state energy of prebiotic molecules on high-performance\ncomputers","volume":"2362","author":"Lolur","year":"2021","journal-title":"AIP Conf. Proc."},{"key":"2026102111090291300_cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-10988-2","article-title":"An adaptive variational\nalgorithm for exact molecular simulations on a quantum computer","volume":"10","author":"Grimsley","year":"2019","journal-title":"Nat. Commun."},{"key":"2026102111090291300_cit30","doi-asserted-by":"publisher","DOI":"10.1063\/5.0029536","article-title":"Quantum HF\/DFT-embedding\nalgorithms for electronic structure calculations: Scaling up to complex\nmolecular systems","volume":"154","author":"Rossmannek","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit31","doi-asserted-by":"publisher","DOI":"10.1103\/PRXQuantum.3.010309","article-title":"Doubling the Size of Quantum Simulators\nby Entanglement Forging","volume":"3","author":"Eddins","year":"2022","journal-title":"PRX Quantum"},{"key":"2026102111090291300_cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-024-52926-3","article-title":"Fragment\nmolecular orbital-based\nvariational quantum eigensolver for quantum chemistry in the age of\nquantum computing","volume":"14","author":"Lim","year":"2024","journal-title":"Sci. Rep."},{"key":"2026102111090291300_cit33","doi-asserted-by":"publisher","first-page":"3491","DOI":"10.1021\/acs.jpclett.3c00330","article-title":"Quantum Embedding\nMethod for the Simulation of Strongly Correlated Systems on Quantum\nComputers","volume":"14","author":"Rossmannek","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026102111090291300_cit34","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.104.052402","article-title":"Variational quantum\nalgorithm for\nmolecular geometry optimization","volume":"104","author":"Delgado","year":"2021","journal-title":"Phys. Rev.\nA"},{"key":"2026102111090291300_cit35","doi-asserted-by":"publisher","DOI":"10.1063\/1.3266959","article-title":"Quantum algorithm\nfor molecular properties and geometry\noptimization","volume":"131","author":"Kassal","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit36","doi-asserted-by":"publisher","first-page":"6842","DOI":"10.1039\/D0SC01908A","article-title":"Hardware efficient\nquantum algorithms for vibrational structure calculations","volume":"11","author":"Ollitrault","year":"2020","journal-title":"Chem. Sci."},{"key":"2026102111090291300_cit37","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.104.062419","article-title":"Near- and long-term quantum algorithmic\napproaches for vibrational spectroscopy","volume":"104","author":"Sawaya","year":"2021","journal-title":"Phys.\nRev. A"},{"key":"2026102111090291300_cit38","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.103.062609","article-title":"Calculation\nof vibrational eigenenergies on a quantum computer: Application to\nthe Fermi resonance in CO2","volume":"103","author":"Lo\u0308tstedt","year":"2021","journal-title":"Phys.\nRev. A"},{"key":"2026102111090291300_cit39","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevResearch.2.033324","article-title":"Quantum computation\nof molecular response properties","volume":"2","author":"Cai","year":"2020","journal-title":"Phys. Rev.\nRes."},{"key":"2026102111090291300_cit40","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.106.052429","article-title":"Quantum computing fidelity susceptibility\nusing automatic differentiation","volume":"106","author":"Di Matteo","year":"2022","journal-title":"Phys. Rev.\nA"},{"key":"2026102111090291300_cit41","doi-asserted-by":"publisher","first-page":"437","DOI":"10.1007\/s41745-025-00488-2","article-title":"Quantum\nComputing for Chemical Applications: Variational Algorithms and Beyond","volume":"105","author":"Kumar","year":"2025","journal-title":"J. Indian Inst. Sci."},{"key":"2026102111090291300_cit42","doi-asserted-by":"publisher","first-page":"48211","DOI":"10.1021\/acsomega.3c07364","article-title":"Deep Neural\nNetwork Assisted Quantum Chemistry Calculations on Quantum Computers","volume":"8","author":"Ghosh","year":"2023","journal-title":"ACS Omega"},{"key":"2026102111090291300_cit43","doi-asserted-by":"publisher","first-page":"10794","DOI":"10.1021\/acs.jpca.5c04605","article-title":"Parallelized\nGivens Ansatz for Molecular Ground States: Bridging Accuracy and Efficiency\non NISQ Platforms","volume":"129","author":"Rajan","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026102111090291300_cit44","doi-asserted-by":"publisher","first-page":"10865","DOI":"10.1039\/D5CP04998A","article-title":"Determination of molecular\nexcited states via symmetry\nguided subspace search variational quantum eigensolver","volume":"28","author":"Mondal","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026102111090291300_cit45","doi-asserted-by":"publisher","DOI":"10.1063\/5.0276415","article-title":"Energy landscape plummeting in variational quantum\neigensolver: Subspace optimization, non-iterative corrections, and\ngenerator-informed initialization for improved quantum efficiency","volume":"163","author":"Patra","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit46","doi-asserted-by":"publisher","first-page":"2105","DOI":"10.1021\/acs.jctc.1c01176","article-title":"Variational Quantum\nSimulation of Chemical Dynamics with Quantum Computers","volume":"18","author":"Lee","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit47","doi-asserted-by":"publisher","DOI":"10.1063\/5.0046930","article-title":"Ab initio\nmolecular\ndynamics on quantum computers","volume":"154","author":"Fedorov","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit48","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevResearch.3.013125","article-title":"Microcanonical and finite-temperature\nab initio molecular dynamics simulations on quantum computers","volume":"3","author":"Sokolov","year":"2021","journal-title":"Phys. Rev. Res."},{"key":"2026102111090291300_cit49","doi-asserted-by":"publisher","DOI":"10.1063\/5.0192036","article-title":"Simulating\nchemical reaction dynamics\non quantum computer","volume":"160","author":"Gong","year":"2024","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit50","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-59716-z","article-title":"Krylov diagonalization\nof large many-body Hamiltonians on a quantum processor","volume":"16","author":"Yoshioka","year":"2025","journal-title":"Nat. Commun."},{"key":"2026102111090291300_cit51","doi-asserted-by":"publisher","DOI":"10.1103\/dmn4-snfx","article-title":"Quantum-selected\nconfiguration interaction:\nClassical diagonalization of Hamiltonians in subspaces selected by\nquantum computers","volume":"8","author":"Kanno","year":"2026","journal-title":"Phys. Rev. Res."},{"key":"2026102111090291300_cit52","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adu9991","article-title":"Chemistry beyond the\nscale of exact diagonalization on a quantum-centric supercomputer","volume":"11","author":"Robledo-Moreno","year":"2025","journal-title":"Sci. Adv."},{"key":"2026102111090291300_cit53","doi-asserted-by":"publisher","DOI":"10.1088\/2058-9565\/adb781","article-title":"Quantum-centric computation of molecular\nexcited states with extended sample-based quantum diagonalization","volume":"10","author":"Barison","year":"2025","journal-title":"Quantum Sci. Technol."},{"key":"2026102111090291300_cit54","doi-asserted-by":"publisher","first-page":"5062","DOI":"10.1021\/acs.jctc.5c00075","article-title":"Quantum-Centric\nComputational Study of Methylene Singlet\nand Triplet States","volume":"21","author":"Liepuoniute","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit55","doi-asserted-by":"publisher","first-page":"5788","DOI":"10.1021\/acs.jpcb.5c01030","article-title":"Implicit Solvent\nSample-Based Quantum Diagonalization","volume":"129","author":"Kaliakin","year":"2025","journal-title":"J. Phys.\nChem. B"},{"key":"2026102111090291300_cit56","doi-asserted-by":"publisher","first-page":"6801","DOI":"10.1021\/acs.jctc.5c00114","article-title":"Toward Quantum-Centric\nSimulations of Extended Molecules: Sample-Based Quantum Diagonalization\nEnhanced with Density Matrix Embedding Theory","volume":"21","author":"Shajan","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit57","doi-asserted-by":"publisher","first-page":"11585","DOI":"10.1021\/acs.jctc.5c01407","article-title":"Enhancing\nthe Accuracy and Efficiency of Sample-Based Quantum Diagonalization\nwith Phaseless Auxiliary-Field Quantum Monte Carlo","volume":"21","author":"Danilov","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit58","doi-asserted-by":"publisher","first-page":"6041","DOI":"10.1021\/acs.jctc.6c00364","article-title":"Molecular Quantum\nComputations on a Protein","volume":"22","author":"Shajan","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit59","doi-asserted-by":"publisher","first-page":"631","DOI":"10.1007\/BF01331938","article-title":"U\u0308ber das Paulische A\u0308quivalenzverbot","volume":"47","author":"Jordan","year":"1928","journal-title":"Z. Phys."},{"key":"2026102111090291300_cit60","doi-asserted-by":"publisher","first-page":"11213","DOI":"10.1039\/D3SC02516K","article-title":"Bridging physical intuition and hardware efficiency for correlated\nelectronic states: the local unitary cluster Jastrow ansatz for electronic\nstructure","volume":"14","author":"Motta","year":"2023","journal-title":"Chem. Sci."},{"key":"2026102111090291300_cit61","unstructured":"Wan-Hsuan, L.; Fangchun, L.; Mario, M.; Haimeng, Z.; Kenneth, M. M. J.; Kevin, J. S.\n          Improved parameter initialization\nfor the (local) unitary cluster Jastrow ansatz\n          arXiv\n          2025\n          10.48550\/arXiv.2511.22476."},{"key":"2026102111090291300_cit62","doi-asserted-by":"crossref","unstructured":"Jones, G. M.; Amoussou, M. J.; Leach, M. O.; Jacobsen, H.-A.\n          Analyzing Initialization\nStrategies for the Local Unitary Cluster Jastrow Ansatz within the\nQuantum-Centric Supercomputing Framework\n          J.\nChem. Theory Comput.\n          2026\n          10.1021\/acs.jctc.6c01195.","DOI":"10.1021\/acs.jctc.6c01195"},{"key":"2026102111090291300_cit63","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1080\/00268979909483002","article-title":"The calculation of\nmolecular geometrical properties in the HellmannFeynman approximation","volume":"96","author":"Bakken","year":"1999","journal-title":"Mol. Phys."},{"key":"2026102111090291300_cit64","doi-asserted-by":"publisher","first-page":"10817","DOI":"10.1021\/acs.jctc.4c00846","article-title":"ADAPT-QSCI:\nAdaptive Construction of an Input State for Quantum-Selected Configuration\nInteraction","volume":"20","author":"Nakagawa","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026102111090291300_cit65","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1103\/PhysRev.159.98","article-title":"Computer \u201dExperiments\u201d\non Classical Fluids. I. Thermodynamical Properties of Lennard-Jones\nMolecules","volume":"159","author":"Verlet","year":"1967","journal-title":"Phys. Rev."},{"key":"2026102111090291300_cit66","doi-asserted-by":"publisher","first-page":"637","DOI":"10.1063\/1.442716","article-title":"A computer simulation\nmethod for the calculation of equilibrium constants for the formation\nof physical clusters of molecules: Application to small water clusters","volume":"76","author":"Swope","year":"1982","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit67","unstructured":"Javadi-Abhari, A.; Treinish, M.; Krsulich, K.; Wood, C. J.; Lishman, J.; Gacon, J.; Martiel, S.; Nation, P. D.; Bishop, L. S.; Cross, A. W.; Johnson, B. R.; Gambetta, J. M.\n          Quantum computing with Qiskit\n          arXiv\n          2024\n          https:\/\/arxiv.org\/abs\/2405.08810 (accessed Aug 8, 2026)."},{"key":"2026102111090291300_cit68","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.\n          Qiskit addon: sample-based\nquantum diagonalization\n          2024\n          https:\/\/github.com\/Qiskit\/qiskit-addon-sqd (accessed Aug 8, 2026)."},{"key":"2026102111090291300_cit69","unstructured":"Sung, K. J.; Choi, I.; Amico, M.; et al.\n          ffsim: Faster\nsimulation of fermionic quantum circuits\n          arXiv\n          2026\n          https:\/\/arxiv.org\/abs\/2605.03123 (accessed Aug 8, 2026)."},{"key":"2026102111090291300_cit70","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1340","article-title":"PySCF: the Python-based\nsimulations of chemistry framework","volume":"8","author":"Sun","year":"2018","journal-title":"WIREs Comput.\nMol. Sci."},{"key":"2026102111090291300_cit71","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006074","article-title":"Recent developments\nin the PySCF program package","volume":"153","author":"Sun","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026102111090291300_cit72","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1126\/science.ade7471","article-title":"Stereodynamical\ncontrol of the H + HD \u2192 H2 + D reaction through\nHD reagent alignment","volume":"379","author":"Wang","year":"2023","journal-title":"Science"},{"key":"2026102111090291300_cit73","doi-asserted-by":"publisher","first-page":"133","DOI":"10.1002\/cber.18960290127","article-title":"Ueber die\ngegenseitige Umwandlung optischer Antipoden","volume":"29","author":"Walden","year":"1896","journal-title":"Ber. Dtsch. Chem. Ges."},{"key":"2026102111090291300_cit74","doi-asserted-by":"publisher","first-page":"1106","DOI":"10.1039\/b517461a","article-title":"The Walden\ncycle\nrevisited: a computational study of competitive ring closure to \u03b1- and \u03b2-lactones","author":"Buchanan","year":"2006","journal-title":"Chem. Commun."},{"key":"2026102111090291300_cit75","doi-asserted-by":"publisher","DOI":"10.1098\/rsif.2017.0916","article-title":"Long-range\nproton-coupled electron transfer in biological energy conversion:\ntowards mechanistic understanding of respiratory complex I","volume":"15","author":"Kaila","year":"2018","journal-title":"J. R. Soc. Interface"},{"key":"2026102111090291300_cit76","doi-asserted-by":"publisher","first-page":"4462","DOI":"10.1021\/acs.accounts.1c00524","article-title":"Resolving\nchemical dynamics in biological energy conversion: Long-range proton-coupled\nelectron transfer in respiratory complex I","volume":"54","author":"Kaila","year":"2021","journal-title":"Acc. Chem. Res."},{"key":"2026102111090291300_cit77","doi-asserted-by":"publisher","first-page":"E1","DOI":"10.1016\/j.bpj.2024.11.013","article-title":"Proton reactions: From basic science\nto biomedical\napplications","volume":"123","author":"Bondar","year":"2024","journal-title":"Biophys. J."},{"key":"2026102111090291300_cit78","doi-asserted-by":"publisher","first-page":"456","DOI":"10.1016\/0009-2614(95)00905-J","article-title":"The Grotthuss\nmechanism","volume":"244","author":"Agmon","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"2026102111090291300_cit79","doi-asserted-by":"publisher","first-page":"13723","DOI":"10.1073\/pnas.1306642110","article-title":"Proton transfer through the water\ngossamer","volume":"110","author":"Hassanali","year":"2013","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026102111090291300_cit80","doi-asserted-by":"publisher","first-page":"1848","DOI":"10.1002\/cphc.200600128","article-title":"Proton Transfer\n200 Years after von Grotthuss: Insights from Ab Initio Simulations","volume":"7","author":"Marx","year":"2006","journal-title":"ChemPhysChem"},{"key":"2026102111090291300_cit81","doi-asserted-by":"publisher","first-page":"15591","DOI":"10.1073\/pnas.1308560110","article-title":"Nuclear\nquantum effects and hydrogen bond fluctuations in water","volume":"110","author":"Ceriotti","year":"2013","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026102111090291300_cit82","doi-asserted-by":"publisher","DOI":"10.1016\/j.cjsc.2025.100596","article-title":"Investigation\nof water structure and proton transfer within confined graphene by\nab initio molecule dynamics and multiscale data analysis","volume":"44","author":"Liu","year":"2025","journal-title":"Chin. J. Struct. Chem."},{"key":"2026102111090291300_cit83","unstructured":"Susanta, D.; Subhamoy, B.; Zhen, L.; Milana, B.; Danil, K.; Akhil, S.; Kenneth, M. M. J.\n          Quantum Computing Enabled ab initio Molecular Dynamics\nSimulations\n          arXiv\n          2026\n          10.48550\/arXiv.2607.28548."},{"key":"2026102111090291300_cit84","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.111.052413","article-title":"Noise-adapted quantum error correction\nfor non-Markovian noise","volume":"111","author":"Biswas","year":"2025","journal-title":"Phys. Rev. A"},{"key":"2026102111090291300_cit85","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevResearch.6.043034","article-title":"Noise-adapted\nrecovery circuits for\nquantum error correction","volume":"6","author":"Biswas","year":"2024","journal-title":"Phys. Rev. Res."}],"container-title":["Journal of the American Chemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.6c12123","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/41\/44440\/68825765\/jacs.6c12123.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/41\/44440\/68825765\/jacs.6c12123.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T15:27:12Z","timestamp":1792596432000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jacsat\/article\/148\/41\/44440\/5449306\/Simulating-Chemical-Reaction-Dynamics-Using-Sample"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,12]]},"references-count":85,"journal-issue":{"issue":"41","published-online":{"date-parts":[[2026,10,12]]},"published-print":{"date-parts":[[2026,10,21]]}},"URL":"https:\/\/doi.org\/10.1021\/jacs.6c12123","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15008242\/v1","asserted-by":"object"}]},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,12]]}}}