{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:44:30Z","timestamp":1792784670034,"version":"4.5.0"},"reference-count":125,"publisher":"American Chemical Society (ACS)","issue":"19","license":[{"start":{"date-parts":[[2027,9,26]],"date-time":"2027-09-26T00:00:00Z","timestamp":1821916800000},"content-version":"vor","delay-in-days":365,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T00:00:00Z","timestamp":1790380800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Australian Research Council (ARC)","award":["FL180100087"],"award-info":[{"award-number":["FL180100087"]}],"id":[{"id":"https:\/\/ror.org\/05mmh0f86","id-type":"ROR","asserted-by":"crossref"}]},{"name":"Australian Research Council (ARC)","award":["FT250100734"],"award-info":[{"award-number":["FT250100734"]}],"id":[{"id":"https:\/\/ror.org\/05mmh0f86","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,10,13]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Chemical reactivity modeling in large systems over extended time scales is computationally and theoretically challenging; ab initio methods are too expensive, while classical force fields cannot handle bond breaking\/formation. Existing solutions like reactive force fields require extensive expertise to develop, and machine-learned approaches often need prohibitively large, high-quality data sets for training. These barriers have hindered the modeling of reactive chemical processes. Multistate empirical valence bond (MSEVB) theory offers an alternative by enabling conventional unreactive force fields to be mixed in a controlled manner to selectively describe chemical reactions. However, existing MSEVB implementations are often field-specific, have license-restricted distribution, or rely on complex parametrization schemes. This work presents a new open-source, general MSEVB implementation, designed to make reactive modeling more accessible to nonexperts. Specifically, the implementation here focused on simple energy-based coupling, thereby eliminating the need for complex geometry-based coupling approaches, significantly lowering the barrier to entry for reactive force field development. This generalized approach is demonstrated to reproduce proton transfer behavior in Y-doped and undoped BaZrO3, bulk water and liquid imidazole, as well as other forms of reactivity, such as electron migration in LiCoO2. We demonstrate that only two fitted parameters are needed to accurately model symmetric transfer across the three chemically diverse proton-conducting systems studied.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c01182","type":"journal-article","created":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T15:01:41Z","timestamp":1790434901000},"page":"10263-10280","source":"Crossref","is-referenced-by-count":0,"title":["An Open Implementation\nof MSEVB for Reactive Force\nField Simulation with Simple Energy-Based Coupling"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9237-4012","authenticated-orcid":true,"given":"Blake I.","family":"Armstrong","sequence":"first","affiliation":[{"name":"Curtin University , , PO Box U1987 , , ,","place":["Perth, Western Australia, Australia, 6845"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6532-8571","authenticated-orcid":true,"given":"Peter R.","family":"Spackman","sequence":"additional","affiliation":[{"name":"Curtin University , , PO Box U1987 , , ,","place":["Perth, Western Australia, Australia, 6845"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2944-2737","authenticated-orcid":true,"given":"Luc M.","family":"LeBlanc","sequence":"additional","affiliation":[{"name":"Curtin University , , PO Box U1987 , , ,","place":["Perth, Western Australia, Australia, 6845"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0692-0505","authenticated-orcid":true,"given":"Paolo","family":"Raiteri","sequence":"additional","affiliation":[{"name":"Curtin University , , PO Box U1987 , , ,","place":["Perth, Western Australia, Australia, 6845"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9587-9457","authenticated-orcid":true,"given":"Julian D.","family":"Gale","sequence":"additional","affiliation":[{"name":"Curtin University , , PO Box U1987 , , ,","place":["Perth, Western Australia, Australia, 6845"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,26]]},"reference":[{"key":"2026101310073981200_cit1","doi-asserted-by":"publisher","first-page":"5063","DOI":"10.1063\/1.452649","article-title":"Intrinsic\nframework electronegativity: A novel concept in solid state chemistry","volume":"86","author":"van Genechten","year":"1987","journal-title":"J. Chem. Phys"},{"key":"2026101310073981200_cit2","doi-asserted-by":"publisher","first-page":"074108","DOI":"10.1063\/1.4791569","article-title":"ACKS2: Atom-condensed\nKohn-Sham DFT approximated to second order","volume":"138","author":"Verstraelen","year":"2013","journal-title":"J. Chem. Phys"},{"key":"2026101310073981200_cit3","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1007\/s11705-015-1545-z","article-title":"Development, Applications and Challenges\nof ReaxFF Reactive Force\nField in Molecular Simulations","volume":"10","author":"Han","year":"2016","journal-title":"Front. Chem.\nSci. Eng"},{"key":"2026101310073981200_cit4","doi-asserted-by":"publisher","first-page":"15011","DOI":"10.1038\/npjcompumats.2015.11","article-title":"The\nReaxFF Reactive\nForce-Field: Development, Applications and Future Directions","volume":"2","author":"Senftle","year":"2016","journal-title":"Npj Comput. Mater"},{"key":"2026101310073981200_cit5","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1080\/00268970701201106","article-title":"APT: A Next Generation QM-Based Reactive\nForce Field Model","volume":"105","author":"Rappe\u0301","year":"2007","journal-title":"Mol. Phys"},{"key":"2026101310073981200_cit6","first-page":"1","volume-title":"Practical\nAspects\nof Computational Chemistry V","author":"Bresnahan","year":"2022"},{"key":"2026101310073981200_cit7","doi-asserted-by":"publisher","first-page":"16715","DOI":"10.1039\/C5CP02580J","article-title":"Reactive Force Fields Made Simple","volume":"17","author":"Hartke","year":"2015","journal-title":"Phys. Chem. Chem. Phys"},{"key":"2026101310073981200_cit8","doi-asserted-by":"publisher","first-page":"15665","DOI":"10.1002\/anie.202004239","article-title":"Robust Atomistic Modeling of Materials, Organometallic,\nand Biochemical Systems","volume":"59","author":"Spicher","year":"2020","journal-title":"Angew. 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Phys"},{"key":"2026101310073981200_cit29","doi-asserted-by":"publisher","first-page":"2814","DOI":"10.1021\/jp0038207","article-title":"A Multi-State\nEmpirical Valence Bond\nModel for Weak Acid Dissociation in Aqueous Solution","volume":"105","author":"Cuma","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"2026101310073981200_cit30","doi-asserted-by":"publisher","first-page":"10039","DOI":"10.1063\/1.1370393","article-title":"Proton Transport in Polarizable Water","volume":"114","author":"Walbran","year":"2001","journal-title":"J. Chem. Phys"},{"key":"2026101310073981200_cit31","doi-asserted-by":"publisher","first-page":"5839","DOI":"10.1063\/1.1497157","article-title":"A Second\nGeneration Multistate Empirical Valence Bond Model for Proton Transport\nin Aqueous Systems","volume":"117","author":"Day","year":"2002","journal-title":"J. Chem. 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B"},{"key":"2026101310073981200_cit35","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1021\/ar200140h","article-title":"The Curious Case\nof the Hydrated Proton","volume":"45","author":"Knight","year":"2012","journal-title":"Acc. Chem. Res"},{"key":"2026101310073981200_cit36","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1021\/jp208946p","article-title":"A Refined\nMS-EVB Model for Proton Transport in Aqueous\nEnvironments","volume":"116","author":"Park","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"2026101310073981200_cit37","doi-asserted-by":"publisher","first-page":"4863","DOI":"10.1021\/ct3006437","article-title":"Computationally\nEfficient Multiconfigurational Reactive Molecular Dynamics","volume":"8","author":"Yamashita","year":"2012","journal-title":"J. Chem. Theory Comput"},{"key":"2026101310073981200_cit38","doi-asserted-by":"publisher","first-page":"014501","DOI":"10.1063\/1.4926394","article-title":"A Modified Two-State Empirical Valence\nBond Model for Proton Transport in Aqueous Solutions","volume":"143","author":"Mabuchi","year":"2015","journal-title":"J. Chem. Phys"},{"key":"2026101310073981200_cit39","doi-asserted-by":"publisher","first-page":"9846","DOI":"10.1021\/acs.jpcb.9b03258","article-title":"Multistate Reactive\nMolecular Dynamics Simulations\nof Proton Diffusion in Water Clusters and in the Bulk","volume":"123","author":"Xu","year":"2019","journal-title":"J. Phys. Chem. B"},{"key":"2026101310073981200_cit40","doi-asserted-by":"publisher","first-page":"8868","DOI":"10.1021\/acs.jpcb.0c06223","article-title":"Molecular Origins\nof the Barriers to Proton Transport\nin Acidic Aqueous Solutions","volume":"124","author":"Calio","year":"2020","journal-title":"J. Phys. Chem.\nB"},{"key":"2026101310073981200_cit41","doi-asserted-by":"publisher","first-page":"7585","DOI":"10.1021\/acs.jpca.0c05461","article-title":"Reactive Molecular Dynamics at Constant\nPressure via Nonreactive Force-Fields: Extending the Empirical Valence\nBond Method to the Isothermal-Isobaric Ensemble","volume":"124","author":"Scivetti","year":"2020","journal-title":"J. Phys. Chem. A"},{"key":"2026101310073981200_cit42","doi-asserted-by":"publisher","first-page":"18672","DOI":"10.1021\/jacs.1c08552","article-title":"Resolving the Stuctural\nDebate for the Hydrated Excess\nProton in Water","volume":"143","author":"Calio","year":"2021","journal-title":"J. Am. Chem. Soc"},{"key":"2026101310073981200_cit43","doi-asserted-by":"publisher","first-page":"12610","DOI":"10.1021\/jacs.5b07232","article-title":"Propensity\nof Hydrated Excess Protons and Hydroxide Anions for the Air\u2013Water\nInterface","volume":"137","author":"Tse","year":"2015","journal-title":"J. Am. Chem. Soc"},{"key":"2026101310073981200_cit44","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1016\/j.comptc.2017.01.036","article-title":"Comparing\nHydroxide and Hydronium at the Instantaneous Air-Water Interface Using\nPolarizable Multi-State Empirical Valence Bond Models","volume":"1116","author":"Wick","year":"2017","journal-title":"Comput. Theoret. Chem"},{"key":"2026101310073981200_cit45","doi-asserted-by":"publisher","first-page":"5039","DOI":"10.1021\/acs.jpcb.0c03288","article-title":"What Coordinates\nBest Describes the\nAffinity of the Hydrated Excess Proton for the Air-Water Interface?","volume":"124","author":"Li","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"2026101310073981200_cit46","doi-asserted-by":"publisher","first-page":"4010","DOI":"10.1021\/acs.jpcb.9b11918","article-title":"Proton Propensity and Orientation of Imidazolium Cation\nat Liquid\nImidazole\u2013Vaccuum Interface: A Molecular Dynamics Simulation","volume":"124","author":"Li","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"2026101310073981200_cit47","doi-asserted-by":"publisher","first-page":"032402","DOI":"10.1103\/PhysRevE.92.032402","article-title":"Proton Transfer in Liquid Water Confined\nInside Graphene\nSlabs","volume":"92","author":"Tahat","year":"2015","journal-title":"Phys. Rev. E"},{"key":"2026101310073981200_cit48","doi-asserted-by":"publisher","first-page":"1935","DOI":"10.1002\/jcc.24411","article-title":"Multistate Empirical Valence Bond\nStudy of Temperature\nand Confinement Effects on Proton Transfer in Water Inside Hydrophobic\nNanochannels","volume":"37","author":"Tahat","year":"2016","journal-title":"J. Comput. Chem"},{"key":"2026101310073981200_cit49","doi-asserted-by":"publisher","first-page":"134","DOI":"10.1080\/08927022.2016.1239824","article-title":"Potentials\nof Mean Force in Acidic Proton Transfer Reactions in Constrained Geometries","volume":"43","author":"Marti\u0301","year":"2017","journal-title":"Mol. Sim"},{"key":"2026101310073981200_cit50","doi-asserted-by":"publisher","first-page":"16186","DOI":"10.1021\/acs.jpcc.0c04493","article-title":"Water-Assisted Proton\nTransport in\nConfined Nanochannels","volume":"124","author":"Ma","year":"2020","journal-title":"J. Phys. Chem. C"},{"key":"2026101310073981200_cit51","doi-asserted-by":"publisher","first-page":"334213","DOI":"10.1088\/0953-8984\/23\/33\/334213","article-title":"Reactive Force\nField Simulation of\nProton Diffusion in BaZrO3 Using an Empirical Valence Bond Approach","volume":"23","author":"Raiteri","year":"2011","journal-title":"J. Phys.: Condens. Matter"},{"key":"2026101310073981200_cit52","doi-asserted-by":"publisher","first-page":"3127","DOI":"10.1039\/c3ta12800h","article-title":"Influence\nof Isotropic and Biaxial Strain on Proton\nConduction in Y-Doped BaZrO3: A Reactive Molecular Dynamics\nStudy","volume":"2","author":"Ottochian","year":"2014","journal-title":"J. Mater. Chem. A"},{"key":"2026101310073981200_cit53","doi-asserted-by":"publisher","first-page":"214508","DOI":"10.1063\/1.3595259","article-title":"Product energy deposition of CN +\nalkane H abstraction reactions in gas and solution phases","volume":"134","author":"Glowacki","year":"2011","journal-title":"J. Chem. Phys"},{"key":"2026101310073981200_cit54","doi-asserted-by":"publisher","first-page":"044120","DOI":"10.1063\/1.4926996","article-title":"Non-equilibrium reaction and relaxation\ndynamics in a strongly interacting explicit solvent: F + CD3CN treated\nwith a parallel multi-state EVB model","volume":"143","author":"Glowacki","year":"2015","journal-title":"J. Chem.\nPhys"},{"key":"2026101310073981200_cit55","doi-asserted-by":"publisher","first-page":"14331","DOI":"10.1039\/C8CP06686H","article-title":"EVB and Polarizable MM Study of Energy Relaxation in\nFluorine-Acetonitrile Reactions","volume":"21","author":"Zhang","year":"2019","journal-title":"Phys. Chem.\nChem. Phys"},{"key":"2026101310073981200_cit56","doi-asserted-by":"publisher","first-page":"9590","DOI":"10.1021\/acs.jpca.5b06418","article-title":"Empirical\nValence Bond Theory Studies of the CH4 + Cl \u2192 CH3 + HCl Reaction","volume":"119","author":"Hornung","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026101310073981200_cit57","doi-asserted-by":"publisher","first-page":"9452","DOI":"10.1021\/acs.jpca.5b07052","article-title":"Computational\nStudy of Competition Between Direct Abstraction and Addition\u2013Elimination\nin the Reaction of Cl Atoms with Propene","volume":"119","author":"Hornung","year":"2015","journal-title":"J.\nPhys. Chem. A"},{"key":"2026101310073981200_cit58","doi-asserted-by":"publisher","first-page":"2679","DOI":"10.1021\/acs.jpca.9b01370","article-title":"Collision Energy Dependence of the Competing Mechanisms\nof Reaction of Chlorine Atoms with Propene","volume":"123","author":"Cascarini","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2026101310073981200_cit59","doi-asserted-by":"publisher","first-page":"134503","DOI":"10.1063\/1.5021634","article-title":"Alkyl Hydrogen Atom Abstraction Reactions\nof the CN\nRadical With Ethanol","volume":"148","author":"Athokpam","year":"2018","journal-title":"J. Chem. 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