{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T23:46:43Z","timestamp":1791935203641,"version":"4.3.4"},"reference-count":165,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T00:00:00Z","timestamp":1791849600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"name":"National Natural Science Foundation of China","award":["22503106"],"award-info":[{"award-number":["22503106"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"crossref"}]},{"name":"Natural Science Foundation of Jiangxi Province","award":["20252BAC200032"],"award-info":[{"award-number":["20252BAC200032"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1007\/s00894-026-07000-2","type":"journal-article","created":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T08:06:44Z","timestamp":1791878804000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["GMUPC: a new package for global-minimum search of large uranyl peroxide clusters with machine learning potentials and DFT calculations"],"prefix":"10.1007","volume":"32","author":[{"given":"Yu","family":"Cheng","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin-Yu","family":"Dai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shu-Wen","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2055-6327","authenticated-orcid":false,"given":"Yang-Yang","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,13]]},"reference":[{"key":"7000_CR1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.201700908","author":"SA Adonin","year":"2017","unstructured":"Adonin SA, Gorokh ID, Abramov PA, Novikov AS, Korolkov IV, Sokolov MN, Fedin VP (2017) Chlorobismuthates trapping dibromine: formation of two-dimensional supramolecular polyhalide networks with Br2 linkers. Eur J Inorg Chem. https:\/\/doi.org\/10.1002\/ejic.201700908","journal-title":"Eur J Inorg Chem"},{"key":"7000_CR2","doi-asserted-by":"publisher","first-page":"13776","DOI":"10.1002\/chem.202002014","volume":"26","author":"AN Usoltsev","year":"2020","unstructured":"Usoltsev AN, Adonin SA, Kolesov BA, Novikov AS, Fedin VP, Sokolov MN (2020) Opening the third century of polyhalide chemistry: thermally stable complex with \u201ctrapped\u201d dichlorine. Chemistry (Weinheim an der Bergstrasse, Germany) 26:13776\u201313778. https:\/\/doi.org\/10.1002\/chem.202002014","journal-title":"Chemistry (Weinheim an der Bergstrasse, Germany)"},{"key":"7000_CR3","doi-asserted-by":"publisher","first-page":"5408","DOI":"10.1039\/D2QI01834A","volume":"9","author":"G-P Yang","year":"2022","unstructured":"Yang G-P, Li K, Hu C-W (2022) Recent advances in uranium-containing polyoxometalates. Inorg Chem Front 9:5408\u20135433. https:\/\/doi.org\/10.1039\/D2QI01834A","journal-title":"Inorg Chem Front"},{"key":"7000_CR4","doi-asserted-by":"publisher","DOI":"10.26599\/NR.2025.94908047","volume":"18","author":"B Li","year":"2025","unstructured":"Li B, Ouyang J, Zou Y, Xu X, Hu H-S (2025) Deep learning guided generation of uranyl peroxide clusters via fullerene inspired topologies. Nano Res 18:94908047. https:\/\/doi.org\/10.26599\/NR.2025.94908047","journal-title":"Nano Res"},{"key":"7000_CR5","doi-asserted-by":"publisher","first-page":"16648","DOI":"10.1021\/ja907837u","volume":"131","author":"GE Sigmon","year":"2009","unstructured":"Sigmon GE, Ling J, Unruh DK, Moore-Shay L, Ward M, Weaver B, Burns PC (2009) Uranyl\u2212peroxide interactions favor nanocluster self-assembly. J Am Chem Soc 131:16648\u201316649. https:\/\/doi.org\/10.1021\/ja907837u","journal-title":"J Am Chem Soc"},{"key":"7000_CR6","doi-asserted-by":"publisher","first-page":"4797","DOI":"10.1021\/ja502425t","volume":"136","author":"BT McGrail","year":"2014","unstructured":"McGrail BT, Pianowski LS, Burns PC (2014) Photochemical water oxidation and origin of nonaqueous uranyl peroxide complexes. J Am Chem Soc 136:4797\u20134800. https:\/\/doi.org\/10.1021\/ja502425t","journal-title":"J Am Chem Soc"},{"key":"7000_CR7","doi-asserted-by":"publisher","first-page":"20131","DOI":"10.1021\/ja308673f","volume":"134","author":"M Nyman","year":"2012","unstructured":"Nyman M, Alam TM (2012) Dynamics of uranyl peroxide nanocapsules. J Am Chem Soc 134:20131\u201320138. https:\/\/doi.org\/10.1021\/ja308673f","journal-title":"J Am Chem Soc"},{"key":"7000_CR8","doi-asserted-by":"publisher","first-page":"14503","DOI":"10.1021\/ja104964x","volume":"132","author":"B Vlaisavljevich","year":"2010","unstructured":"Vlaisavljevich B, Gagliardi L, Burns PC (2010) Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations. J Am Chem Soc 132:14503\u201314508. https:\/\/doi.org\/10.1021\/ja104964x","journal-title":"J Am Chem Soc"},{"key":"7000_CR9","doi-asserted-by":"publisher","first-page":"17787","DOI":"10.1021\/ja1053175","volume":"132","author":"P Mir\u00f3","year":"2010","unstructured":"Mir\u00f3 P, Pierrefixe S, Gicquel M, Gil A, Bo C (2010) On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters. J Am Chem Soc 132:17787\u201317794. https:\/\/doi.org\/10.1021\/ja1053175","journal-title":"J Am Chem Soc"},{"key":"7000_CR10","doi-asserted-by":"publisher","first-page":"12780","DOI":"10.1021\/jacs.9b05599","volume":"141","author":"M Xu","year":"2019","unstructured":"Xu M, Traustason H, Bo FD, Hickam S, Chong S, Zhang L, Oliver AG, Burns PC (2019) Supramolecular assembly of geometrically unstable hybrid organic-inorganic uranyl peroxide cage clusters and their transformations. J Am Chem Soc 141:12780\u201312788. https:\/\/doi.org\/10.1021\/jacs.9b05599","journal-title":"J Am Chem Soc"},{"key":"7000_CR11","doi-asserted-by":"publisher","first-page":"9137","DOI":"10.1021\/ja2013449","volume":"133","author":"GE Sigmon","year":"2011","unstructured":"Sigmon GE, Burns PC (2011) Rapid self-assembly of uranyl polyhedra into crown clusters. J Am Chem Soc 133:9137\u20139139. https:\/\/doi.org\/10.1021\/ja2013449","journal-title":"J Am Chem Soc"},{"key":"7000_CR12","doi-asserted-by":"publisher","first-page":"13395","DOI":"10.1021\/ja1048219","volume":"132","author":"J Ling","year":"2010","unstructured":"Ling J, Qiu J, Sigmon GE, Ward M, Szymanowski JES, Burns PC (2010) Uranium pyrophosphate\/methylenediphosphonate polyoxometalate cage clusters. J Am Chem Soc 132:13395\u201313402. https:\/\/doi.org\/10.1021\/ja1048219","journal-title":"J Am Chem Soc"},{"key":"7000_CR13","doi-asserted-by":"publisher","first-page":"24913","DOI":"10.1021\/jacs.5c07326","volume":"147","author":"K Xiao","year":"2025","unstructured":"Xiao K, Zhou Y, Szymanowski JES, Xu X, Chodankar S, Burns PC, Liu T (2025) Determination of intermolecular distances in dilute solutions of macroions and their direct correlations with self-assembly and macrophase transitions. J Am Chem Soc 147:24913\u201324920. https:\/\/doi.org\/10.1021\/jacs.5c07326","journal-title":"J Am Chem Soc"},{"key":"7000_CR14","doi-asserted-by":"publisher","first-page":"20463","DOI":"10.1021\/jacs.0c10133","volume":"142","author":"H Traustason","year":"2020","unstructured":"Traustason H, Bell NL, Caranto K, Auld DC, Lockey DT, Kokot A, Szymanowski JES, Cronin L, Burns PC (2020) Reactivity, formation, and solubility of polyoxometalates probed by calorimetry. J Am Chem Soc 142:20463\u201320469. https:\/\/doi.org\/10.1021\/jacs.0c10133","journal-title":"J Am Chem Soc"},{"key":"7000_CR15","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1021\/jacs.5b09802","volume":"138","author":"JA Soltis","year":"2016","unstructured":"Soltis JA, Wallace CM, Penn RL, Burns PC (2016) Cation-dependent hierarchical assembly of U60 nanoclusters into macro-ion assemblies imaged via cryogenic transmission electron microscopy. J Am Chem Soc 138:191\u2013198. https:\/\/doi.org\/10.1021\/jacs.5b09802","journal-title":"J Am Chem Soc"},{"key":"7000_CR16","doi-asserted-by":"publisher","first-page":"16538","DOI":"10.1021\/jacs.0c08048","volume":"142","author":"L Mei","year":"2020","unstructured":"Mei L, Ren P, Wu Q-y, Ke Y-b, Geng J-s, Liu K, Xing X-q, Huang Z-w, Hu K-q, Liu Y-l, Yuan L-y, Mo G, Wu Z-h, Gibson JK, Chai Z-f, Shi W-q (2020) Actinide separation inspired by self-assembled metal-polyphenolic nanocages. J Am Chem Soc 142:16538\u201316545. https:\/\/doi.org\/10.1021\/jacs.0c08048","journal-title":"J Am Chem Soc"},{"key":"7000_CR17","doi-asserted-by":"publisher","first-page":"1810","DOI":"10.1021\/ja210163b","volume":"134","author":"J Qiu","year":"2012","unstructured":"Qiu J, Ling J, Sui A, Szymanowski JES, Simonetti A, Burns PC (2012) Time-resolved self-assembly of a fullerene-topology core-shell cluster containing 68 uranyl polyhedra. J Am Chem Soc 134:1810\u20131816. https:\/\/doi.org\/10.1021\/ja210163b","journal-title":"J Am Chem Soc"},{"key":"7000_CR18","doi-asserted-by":"publisher","first-page":"10623","DOI":"10.1021\/jacs.6b05882","volume":"138","author":"P Yin","year":"2016","unstructured":"Yin P, Wu B, Li T, Bonnesen PV, Hong K, Seifert S, Porcar L, Do C, Keum JK (2016) Reduction-triggered self-assembly of nanoscale molybdenum oxide molecular clusters. J Am Chem Soc 138:10623\u201310629. https:\/\/doi.org\/10.1021\/jacs.6b05882","journal-title":"J Am Chem Soc"},{"key":"7000_CR19","doi-asserted-by":"publisher","first-page":"9573","DOI":"10.1021\/ja103607q","volume":"132","author":"S Hu","year":"2010","unstructured":"Hu S, Wang X (2010) Fullerene-like colloidal nanocrystal of nickel hydroxychloride. J Am Chem Soc 132:9573\u20139575. https:\/\/doi.org\/10.1021\/ja103607q","journal-title":"J Am Chem Soc"},{"key":"7000_CR20","doi-asserted-by":"publisher","first-page":"2172","DOI":"10.1021\/ja01161a082","volume":"72","author":"I Sheft","year":"1950","unstructured":"Sheft I, Fried S, Davidson N (1950) Preparation of uranium trioxide. J Am Chem Soc 72:2172\u20132173. https:\/\/doi.org\/10.1021\/ja01161a082","journal-title":"J Am Chem Soc"},{"key":"7000_CR21","doi-asserted-by":"publisher","first-page":"23566","DOI":"10.1021\/jacs.4c07699","volume":"146","author":"X Ma","year":"2024","unstructured":"Ma X, Meihaus KR, Yang Y, Zheng Y, Cui F, Li J, Zhao Y, Jiang B, Yuan Y, Long JR, Zhu G (2024) Photocatalytic extraction of uranium from seawater using covalent organic framework nanowires. J Am Chem Soc 146:23566\u201323573. https:\/\/doi.org\/10.1021\/jacs.4c07699","journal-title":"J Am Chem Soc"},{"key":"7000_CR22","doi-asserted-by":"publisher","first-page":"3341","DOI":"10.1021\/ja01164a004","volume":"72","author":"GW Watt","year":"1950","unstructured":"Watt GW, Achorn SL, Marley JL (1950) Some chemical and physical properties of uranium peroxide. J Am Chem Soc 72:3341\u20133343. https:\/\/doi.org\/10.1021\/ja01164a004","journal-title":"J Am Chem Soc"},{"key":"7000_CR23","doi-asserted-by":"publisher","first-page":"4186","DOI":"10.1021\/acs.inorgchem.7b00187","volume":"56","author":"PD Dau","year":"2017","unstructured":"Dau PD, Dau PV, Rao L, Kov\u00e1cs A, Gibson JK (2017) A uranyl peroxide dimer in the gas phase. Inorg Chem 56:4186\u20134196. https:\/\/doi.org\/10.1021\/acs.inorgchem.7b00187","journal-title":"Inorg Chem"},{"key":"7000_CR24","doi-asserted-by":"publisher","first-page":"7720","DOI":"10.1021\/acs.cgd.8b01638","volume":"18","author":"J Ling","year":"2018","unstructured":"Ling J, Zhang H, Qiu J, Stoffer M, Burgess D, Burns PC (2018) Pyrophosphate and methylenediphosphonate incorporated uranyl peroxide cage clusters. Cryst Growth Des 18:7720\u20137729. https:\/\/doi.org\/10.1021\/acs.cgd.8b01638","journal-title":"Cryst Growth Des"},{"key":"7000_CR25","doi-asserted-by":"publisher","first-page":"5478","DOI":"10.1021\/acs.inorgchem.7b00649","volume":"56","author":"M Dembowski","year":"2017","unstructured":"Dembowski M, Colla CA, Hickam S, Oliveri AF, Szymanowski JES, Oliver AG, Casey WH, Burns PC (2017) Hierarchy of pyrophosphate-functionalized uranyl peroxide nanocluster synthesis. Inorg Chem 56:5478\u20135487. https:\/\/doi.org\/10.1021\/acs.inorgchem.7b00649","journal-title":"Inorg Chem"},{"key":"7000_CR26","doi-asserted-by":"publisher","first-page":"11916","DOI":"10.1021\/acs.inorgchem.2c01657","volume":"61","author":"DE Felton","year":"2022","unstructured":"Felton DE, Fairley M, Arteaga A, Nyman M, LaVerne JA, Burns PC (2022) Gamma-ray-induced formation of uranyl peroxide cage clusters. Inorg Chem 61:11916\u201311922. https:\/\/doi.org\/10.1021\/acs.inorgchem.2c01657","journal-title":"Inorg Chem"},{"key":"7000_CR27","doi-asserted-by":"publisher","first-page":"7748","DOI":"10.1021\/ic1005192","volume":"49","author":"M Nyman","year":"2010","unstructured":"Nyman M, Rodriguez MA, Campana CF (2010) Self-assembly of alkali-uranyl-peroxide clusters. Inorg Chem 49:7748\u20137755. https:\/\/doi.org\/10.1021\/ic1005192","journal-title":"Inorg Chem"},{"key":"7000_CR28","doi-asserted-by":"publisher","first-page":"9881","DOI":"10.1021\/acs.inorgchem.0c01080","volume":"59","author":"M Xu","year":"2020","unstructured":"Xu M, Eckard P, Burns PC (2020) Organic functionalization of uranyl peroxide clusters to impact solubility. Inorg Chem 59:9881\u20139888. https:\/\/doi.org\/10.1021\/acs.inorgchem.0c01080","journal-title":"Inorg Chem"},{"key":"7000_CR29","doi-asserted-by":"publisher","first-page":"1562","DOI":"10.1021\/ic402570b","volume":"53","author":"BT McGrail","year":"2014","unstructured":"McGrail BT, Sigmon GE, Jouffret LJ, Andrews CR, Burns PC (2014) Raman spectroscopic and ESI-MS characterization of uranyl peroxide cage clusters. Inorg Chem 53:1562\u20131569. https:\/\/doi.org\/10.1021\/ic402570b","journal-title":"Inorg Chem"},{"key":"7000_CR30","doi-asserted-by":"publisher","first-page":"11456","DOI":"10.1021\/acs.inorgchem.8b01300","volume":"57","author":"M Sharifironizi","year":"2018","unstructured":"Sharifironizi M, Szymanowski JES, Qiu J, Castillo S, Hickam S, Burns PC (2018) Charge density influence on enthalpy of formation of uranyl peroxide cage cluster salts. Inorg Chem 57:11456\u201311462. https:\/\/doi.org\/10.1021\/acs.inorgchem.8b01300","journal-title":"Inorg Chem"},{"key":"7000_CR31","doi-asserted-by":"publisher","first-page":"4456","DOI":"10.1021\/acs.inorgchem.2c03904","volume":"62","author":"VG Rodriguez","year":"2023","unstructured":"Rodriguez VG, Culbertson HJ, Sigmon GE, Burns PC (2023) Electrochemistry of uranyl peroxide solutions during electrospray ionization. Inorg Chem 62:4456\u20134466. https:\/\/doi.org\/10.1021\/acs.inorgchem.2c03904","journal-title":"Inorg Chem"},{"key":"7000_CR32","doi-asserted-by":"publisher","first-page":"24730","DOI":"10.1021\/jp504147s","volume":"118","author":"P Mir\u00f3","year":"2014","unstructured":"Mir\u00f3 P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L (2014) Uranyl\u2013peroxide nanocapsules in aqueous solution: force field development and first applications. J Phys Chem C 118:24730\u201324740. https:\/\/doi.org\/10.1021\/jp504147s","journal-title":"J Phys Chem C"},{"key":"7000_CR33","doi-asserted-by":"publisher","first-page":"20977","DOI":"10.1021\/acs.inorgchem.2c03454","volume":"61","author":"SE Benjamin","year":"2022","unstructured":"Benjamin SE, LaVerne JA, Sigmon GE, Burns PC (2022) Ozone-facilitated formation of uranyl peroxide in humid conditions. Inorg Chem 61:20977\u201320985. https:\/\/doi.org\/10.1021\/acs.inorgchem.2c03454","journal-title":"Inorg Chem"},{"key":"7000_CR34","doi-asserted-by":"publisher","first-page":"8353","DOI":"10.1021\/acs.inorgchem.0c00757","volume":"59","author":"E Petrus","year":"2020","unstructured":"Petrus E, Segado M, Bandeira NAG, Bo C (2020) Unveiling a photoinduced hydrogen evolution reaction mechanism via the concerted formation of uranyl peroxide. Inorg Chem 59:8353\u20138360. https:\/\/doi.org\/10.1021\/acs.inorgchem.0c00757","journal-title":"Inorg Chem"},{"key":"7000_CR35","doi-asserted-by":"publisher","first-page":"1633","DOI":"10.1021\/acs.inorgchem.9b02660","volume":"59","author":"A Arteaga","year":"2020","unstructured":"Arteaga A, Ray D, Glass E, Martin NP, Zakharov LN, Gagliardi L, Nyman M (2020) The role of the organic solvent polarity in isolating uranyl peroxide capsule fragments. Inorg Chem 59:1633\u20131641. https:\/\/doi.org\/10.1021\/acs.inorgchem.9b02660","journal-title":"Inorg Chem"},{"key":"7000_CR36","doi-asserted-by":"publisher","first-page":"12084","DOI":"10.1021\/ic5018906","volume":"53","author":"J Qiu","year":"2014","unstructured":"Qiu J, Ling J, Sieradzki C, Nguyen K, Wylie EM, Szymanowski JES, Burns PC (2014) Expanding the crystal chemistry of uranyl peroxides: four hybrid uranyl-peroxide structures containing EDTA. Inorg Chem 53:12084\u201312091. https:\/\/doi.org\/10.1021\/ic5018906","journal-title":"Inorg Chem"},{"key":"7000_CR37","doi-asserted-by":"publisher","first-page":"5711","DOI":"10.1021\/acs.inorgchem.8b00512","volume":"57","author":"MC Kirkegaard","year":"2018","unstructured":"Kirkegaard MC, Miskowiec A, Ambrogio MW, Anderson BB (2018) Evidence of a nonphotochemical mechanism for the solid-state formation of uranyl peroxide. Inorg Chem 57:5711\u20135715. https:\/\/doi.org\/10.1021\/acs.inorgchem.8b00512","journal-title":"Inorg Chem"},{"key":"7000_CR38","doi-asserted-by":"publisher","first-page":"439","DOI":"10.1021\/acs.inorgchem.8b02661","volume":"58","author":"L Zhang","year":"2019","unstructured":"Zhang L, Dembowski M, Arteaga A, Hickam S, Martin NP, Zakharov LN, Nyman M, Burns PC (2019) Energetic trends in monomer building blocks for uranyl peroxide clusters. Inorg Chem 58:439\u2013445. https:\/\/doi.org\/10.1021\/acs.inorgchem.8b02661","journal-title":"Inorg Chem"},{"key":"7000_CR39","doi-asserted-by":"publisher","first-page":"2495","DOI":"10.1021\/acs.inorgchem.9b03390","volume":"59","author":"M Dembowski","year":"2020","unstructured":"Dembowski M, Pilgrim CD, Hickam S, Spano T, Hamlin D, Oliver AG, Casey WH, Burns PC (2020) Dynamics of cation-induced conformational changes in nanometer-sized uranyl peroxide clusters. Inorg Chem 59:2495\u20132502. https:\/\/doi.org\/10.1021\/acs.inorgchem.9b03390","journal-title":"Inorg Chem"},{"key":"7000_CR40","doi-asserted-by":"publisher","first-page":"21092","DOI":"10.1021\/acs.inorgchem.4c03260","volume":"63","author":"SE Benjamin","year":"2024","unstructured":"Benjamin SE, Martin DC, LaVerne JA, Smith KR, Go DB, Burns PC (2024) In situ uranium extraction through the synthesis of the uranyl peroxide studtite using a nonthermal plasma. Inorg Chem 63:21092\u201321098. https:\/\/doi.org\/10.1021\/acs.inorgchem.4c03260","journal-title":"Inorg Chem"},{"key":"7000_CR41","doi-asserted-by":"publisher","first-page":"10506","DOI":"10.1021\/ic501587g","volume":"53","author":"Z Liao","year":"2014","unstructured":"Liao Z, Deb T, Nyman M (2014) Elucidating self-assembly mechanisms of uranyl-peroxide capsules from monomers. Inorg Chem 53:10506\u201310513. https:\/\/doi.org\/10.1021\/ic501587g","journal-title":"Inorg Chem"},{"key":"7000_CR42","doi-asserted-by":"publisher","first-page":"5858","DOI":"10.1021\/acs.inorgchem.9b00231","volume":"58","author":"S Hickam","year":"2019","unstructured":"Hickam S, Breier J, Cripe Y, Cole E, Burns PC (2019) Effects of H2O2 concentration on formation of uranyl peroxide species probed by dissolution of uranium nitride and uranium dioxide. Inorg Chem 58:5858\u20135864. https:\/\/doi.org\/10.1021\/acs.inorgchem.9b00231","journal-title":"Inorg Chem"},{"key":"7000_CR43","doi-asserted-by":"publisher","first-page":"3304","DOI":"10.1021\/acs.est.7b06510","volume":"52","author":"LR Sadergaski","year":"2018","unstructured":"Sadergaski LR, Stoxen W, Hixon AE (2018) Uranyl peroxide nanocluster (U60) persistence and sorption in the presence of hematite. Environ Sci Technol 52:3304\u20133311. https:\/\/doi.org\/10.1021\/acs.est.7b06510","journal-title":"Environ Sci Technol"},{"key":"7000_CR44","doi-asserted-by":"publisher","first-page":"9818","DOI":"10.1021\/acs.est.8b02716","volume":"52","author":"LR Sadergaski","year":"2018","unstructured":"Sadergaski LR, Hixon AE (2018) Kinetics of uranyl peroxide nanocluster (U60) sorption to goethite. Environ Sci Technol 52:9818\u20139826. https:\/\/doi.org\/10.1021\/acs.est.8b02716","journal-title":"Environ Sci Technol"},{"key":"7000_CR45","doi-asserted-by":"publisher","first-page":"9296","DOI":"10.1021\/acs.inorgchem.8b01299","volume":"57","author":"S Hickam","year":"2018","unstructured":"Hickam S, Aksenov SM, Dembowski M, Perry SN, Traustason H, Russell M, Burns PC (2018) Complexity of uranyl peroxide cluster speciation from alkali-directed oxidative dissolution of uranium dioxide. Inorg Chem 57:9296\u20139305. https:\/\/doi.org\/10.1021\/acs.inorgchem.8b01299","journal-title":"Inorg Chem"},{"key":"7000_CR46","doi-asserted-by":"publisher","first-page":"1874","DOI":"10.1021\/acs.inorgchem.6b02429","volume":"56","author":"J Qiu","year":"2017","unstructured":"Qiu J, Spano TL, Dembowski M, Kokot AM, Szymanowski JES, Burns PC (2017) Sulfate-centered sodium-icosahedron-templated uranyl peroxide phosphate cages with uranyl bridged by \u03bc\u2013\u03b71:\u03b72 peroxide. Inorg Chem 56:1874\u20131880. https:\/\/doi.org\/10.1021\/acs.inorgchem.6b02429","journal-title":"Inorg Chem"},{"key":"7000_CR47","doi-asserted-by":"publisher","first-page":"4922","DOI":"10.1021\/acs.est.8b06731","volume":"53","author":"LR Sadergaski","year":"2019","unstructured":"Sadergaski LR, Said M, Hixon AE (2019) Calcium-facilitated aggregation and precipitation of the uranyl peroxide nanocluster U60 in the presence of Na-montmorillonite. Environ Sci Technol 53:4922\u20134930. https:\/\/doi.org\/10.1021\/acs.est.8b06731","journal-title":"Environ Sci Technol"},{"key":"7000_CR48","doi-asserted-by":"publisher","first-page":"1105","DOI":"10.1002\/jcc.25649","volume":"40","author":"X Chen","year":"2019","unstructured":"Chen X, Zhao Y-F, Zhang Y-Y, Li J (2019) TGMin: an efficient global minimum searching program for free and surface-supported clusters. J Comput Chem 40:1105\u20131112. https:\/\/doi.org\/10.1002\/jcc.25649","journal-title":"J Comput Chem"},{"key":"7000_CR49","doi-asserted-by":"publisher","first-page":"3407","DOI":"10.1007\/s12274-017-1553-z","volume":"10","author":"Y Zhao","year":"2017","unstructured":"Zhao Y, Chen X, Li J (2017) TGMin: a global-minimum structure search program based on a constrained basin-hopping algorithm. Nano Res 10:3407\u20133420. https:\/\/doi.org\/10.1007\/s12274-017-1553-z","journal-title":"Nano Res"},{"key":"7000_CR50","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70263","volume":"46","author":"Y-Y Zhang","year":"2025","unstructured":"Zhang Y-Y (2025) SGMCC: a new software for searching the global-minimum structure of coordinated complex. J Comput Chem 46:e70263. https:\/\/doi.org\/10.1002\/jcc.70263","journal-title":"J Comput Chem"},{"key":"7000_CR51","doi-asserted-by":"publisher","first-page":"15423","DOI":"10.1073\/pnas.2000601117","volume":"117","author":"B Zhang","year":"2020","unstructured":"Zhang B, Yu Y, Zhang Y-Y, Jiang S, Li Q, Hu H-S, Li G, Zhao Z, Wang C, Xie H, Zhang W, Dai D, Wu G, Zhang DH, Jiang L, Li J, Yang X (2020) Infrared spectroscopy of neutral water clusters at finite temperature: evidence for a noncyclic pentamer. Proc Natl Acad Sci U S A 117:15423\u201315428. https:\/\/doi.org\/10.1073\/pnas.2000601117","journal-title":"Proc Natl Acad Sci U S A"},{"key":"7000_CR52","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70315","volume":"47","author":"Y-Y Zhang","year":"2026","unstructured":"Zhang Y-Y (2026) GMSAC: A new software for searching the global-minimum structures of solids and alloys by the improved genetic algorithm and embedded atom method. J Comput Chem 47:e70315. https:\/\/doi.org\/10.1002\/jcc.70315","journal-title":"J Comput Chem"},{"key":"7000_CR53","doi-asserted-by":"publisher","first-page":"7077","DOI":"10.1039\/D5CP04581A","volume":"28","author":"S-W Zhang","year":"2026","unstructured":"Zhang S-W, Cheng Y, Zhang Y-Y (2026) Exploring americium and curium water clusters: gas-phase structures, solvation numbers, solvent and entropy effects. Phys Chem Chem Phys 28:7077\u20137092. https:\/\/doi.org\/10.1039\/D5CP04581A","journal-title":"Phys Chem Chem Phys"},{"key":"7000_CR54","doi-asserted-by":"publisher","first-page":"3073","DOI":"10.1021\/acs.jctc.0c00089","volume":"16","author":"RK Carlson","year":"2020","unstructured":"Carlson RK, Cawkwell MJ, Batista ER, Yang P (2020) Tight-binding modeling of uranium in an aqueous environment. J Chem Theory Comput 16:3073\u20133083. https:\/\/doi.org\/10.1021\/acs.jctc.0c00089","journal-title":"J Chem Theory Comput"},{"key":"7000_CR55","doi-asserted-by":"publisher","first-page":"3628","DOI":"10.1021\/acs.jpca.5b01445","volume":"119","author":"AF Lucena","year":"2015","unstructured":"Lucena AF, Carretas JM, Mar\u00e7alo J, Michelini MC, Gong Y, Gibson JK (2015) Gas-phase reactions of molecular oxygen with uranyl(V) anionic complexes\u2014synthesis and characterization of new superoxides of uranyl(VI). J Phys Chem A 119:3628\u20133635. https:\/\/doi.org\/10.1021\/acs.jpca.5b01445","journal-title":"J Phys Chem A"},{"key":"7000_CR56","doi-asserted-by":"publisher","first-page":"7695","DOI":"10.1021\/acs.jpca.2c06121","volume":"126","author":"T Jian","year":"2022","unstructured":"Jian T, Vasiliu M, Lee ZR, Zhang Z, Dixon DA, Gibson JK (2022) Dinuclear complexes of uranyl, neptunyl, and plutonyl: structures and oxidation states revealed by experiment and theory. J Phys Chem A 126:7695\u20137708. https:\/\/doi.org\/10.1021\/acs.jpca.2c06121","journal-title":"J Phys Chem A"},{"key":"7000_CR57","doi-asserted-by":"publisher","first-page":"1829","DOI":"10.1021\/acs.jpca.6c00067","volume":"130","author":"BA Tufekci","year":"2026","unstructured":"Tufekci BA, Gregory T, Wang S, Foreman K, Chiba T, Miliordos E, Bowen KH (2026) Equatorial ligation controls 5f electron binding in penta- and hexavalent uranyl acetate complexes. J Phys Chem A 130:1829\u20131836. https:\/\/doi.org\/10.1021\/acs.jpca.6c00067","journal-title":"J Phys Chem A"},{"key":"7000_CR58","doi-asserted-by":"publisher","first-page":"1940","DOI":"10.1021\/acs.jpca.0c00453","volume":"124","author":"JH Marks","year":"2020","unstructured":"Marks JH, Kahn P, Vasiliu M, Dixon DA, Duncan MA (2020) Photodissociation and theory to investigate uranium oxide cluster cations. J Phys Chem A 124:1940\u20131953. https:\/\/doi.org\/10.1021\/acs.jpca.0c00453","journal-title":"J Phys Chem A"},{"key":"7000_CR59","doi-asserted-by":"publisher","first-page":"459","DOI":"10.1007\/s10898-007-9149-x","volume":"39","author":"D Karaboga","year":"2007","unstructured":"Karaboga D, Basturk B (2007) A powerful and efficient algorithm for numerical function optimization: artificial bee colony (ABC) algorithm J. Glob Optim 39:459\u2013471. https:\/\/doi.org\/10.1007\/s10898-007-9149-x","journal-title":"Glob Optim"},{"key":"7000_CR60","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1007\/s00214-021-02766-5","volume":"140","author":"MP Louren\u00e7o","year":"2021","unstructured":"Louren\u00e7o MP, Galv\u00e3o BRL, Barrios Herrera L, Hosta\u0161 J, Tchagang A, Silva MX, Salahub DR (2021) A new active learning approach for global optimization of atomic clusters. Theor Chem Acc 140:62. https:\/\/doi.org\/10.1007\/s00214-021-02766-5","journal-title":"Theor Chem Acc"},{"key":"7000_CR61","doi-asserted-by":"publisher","first-page":"9973","DOI":"10.1021\/j100141a013","volume":"97","author":"B Hartke","year":"1993","unstructured":"Hartke B (1993) Global geometry optimization of clusters using genetic algorithms J. Phys Chem 97:9973\u20139976. https:\/\/doi.org\/10.1021\/j100141a013","journal-title":"Phys Chem"},{"key":"7000_CR62","doi-asserted-by":"publisher","first-page":"6129","DOI":"10.1021\/jp9814597","volume":"102","author":"MD Wolf","year":"1998","unstructured":"Wolf MD, Landman U (1998) Genetic algorithms for structural cluster optimization. J Phys Chem A 102:6129\u20136137. https:\/\/doi.org\/10.1021\/jp9814597","journal-title":"J Phys Chem A"},{"key":"7000_CR63","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-019-0181-4","volume":"5","author":"PC Jennings","year":"2019","unstructured":"Jennings PC, Lysgaard S, Hummelsh\u00f8j JS, Vegge T, Bligaard T (2019) Genetic algorithms for computational materials discovery accelerated by machine learning. npj Comput Mater 5:46. https:\/\/doi.org\/10.1038\/s41524-019-0181-4","journal-title":"npj Comput Mater"},{"key":"7000_CR64","doi-asserted-by":"crossref","unstructured":"Hartke B (2006) Efficient global geometry optimization of atomic and molecular clusters. In: Pint\u00e9r JD (ed) Global optimization: scientific and engineering case studies. Springer US, Boston, MA, pp 141\u2013168","DOI":"10.1007\/0-387-30927-6_6"},{"key":"7000_CR65","doi-asserted-by":"publisher","first-page":"9388","DOI":"10.1021\/acs.jctc.3c00853","volume":"19","author":"A Kadan","year":"2023","unstructured":"Kadan A, Ryczko K, Wildman A, Wang R, Roitberg A, Yamazaki T (2023) Accelerated organic crystal structure prediction with genetic algorithms and machine learning. J Chem Theory Comput 19:9388\u20139402. https:\/\/doi.org\/10.1021\/acs.jctc.3c00853","journal-title":"J Chem Theory Comput"},{"key":"7000_CR66","doi-asserted-by":"crossref","unstructured":"Kennedy J, Eberhart R (1995) Particle swarm optimization. In Proceedings of ICNN\u201995 - International Conference on Neural Networks pp. 1942\u20131948 vol.1944","DOI":"10.1109\/ICNN.1995.488968"},{"key":"7000_CR67","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.82.094116","volume":"82","author":"Y Wang","year":"2010","unstructured":"Wang Y, Lv J, Zhu L, Ma Y (2010) Crystal structure prediction via particle-swarm optimization. Phys Rev B 82:094116. https:\/\/doi.org\/10.1103\/PhysRevB.82.094116","journal-title":"Phys Rev B"},{"key":"7000_CR68","doi-asserted-by":"publisher","first-page":"2063","DOI":"10.1016\/j.cpc.2012.05.008","volume":"183","author":"Y Wang","year":"2012","unstructured":"Wang Y, Lv J, Zhu L, Ma Y (2012) CALYPSO: a method for crystal structure prediction. Comput Phys Commun 183:2063\u20132070. https:\/\/doi.org\/10.1016\/j.cpc.2012.05.008","journal-title":"Comput Phys Commun"},{"key":"7000_CR69","doi-asserted-by":"publisher","first-page":"57","DOI":"10.1016\/j.comptc.2016.12.028","volume":"1107","author":"X Chen","year":"2017","unstructured":"Chen X, Zhao Y-F, Wang L-S, Li J (2017) Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hopping algorithm in the TGMin program. Comput Theor Chem 1107:57\u201365. https:\/\/doi.org\/10.1016\/j.comptc.2016.12.028","journal-title":"Comput Theor Chem"},{"key":"7000_CR70","doi-asserted-by":"publisher","first-page":"1368","DOI":"10.1126\/science.285.5432.1368","volume":"285","author":"DJ Wales","year":"1999","unstructured":"Wales DJ, Scheraga HA (1999) Global optimization of clusters, crystals, and biomolecules. Science 285:1368\u20131372. https:\/\/doi.org\/10.1126\/science.285.5432.1368","journal-title":"Science"},{"key":"7000_CR71","doi-asserted-by":"publisher","first-page":"6971","DOI":"10.1021\/acs.jctc.4c00460","volume":"20","author":"Y Zhang","year":"2024","unstructured":"Zhang Y, Li Z, Han Z-K, Ouyang R (2024) Global optimization of cation ordering in perovskites by recommendation-based basin-hopping. J Chem Theory Comput 20:6971\u20136979. https:\/\/doi.org\/10.1021\/acs.jctc.4c00460","journal-title":"J Chem Theory Comput"},{"key":"7000_CR72","doi-asserted-by":"publisher","first-page":"5111","DOI":"10.1021\/jp970984n","volume":"101","author":"DJ Wales","year":"1997","unstructured":"Wales DJ, Doye JPK (1997) Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms. J Phys Chem A 101:5111\u20135116. https:\/\/doi.org\/10.1021\/jp970984n","journal-title":"J Phys Chem A"},{"key":"7000_CR73","doi-asserted-by":"publisher","first-page":"14817","DOI":"10.1039\/C5NR03903G","volume":"7","author":"R Ouyang","year":"2015","unstructured":"Ouyang R, Xie Y, Jiang D-e (2015) Global minimization of gold clusters by combining neural network potentials and the basin-hopping method. Nanoscale 7:14817\u201314821. https:\/\/doi.org\/10.1039\/C5NR03903G","journal-title":"Nanoscale"},{"key":"7000_CR74","doi-asserted-by":"publisher","first-page":"3889","DOI":"10.1021\/acs.jctc.9b00073","volume":"15","author":"CJ Burnham","year":"2019","unstructured":"Burnham CJ, English NJ (2019) Crystal structure prediction via basin-hopping global optimization employing tiny periodic simulation cells, with application to water-ice. J Chem Theory Comput 15:3889\u20133900. https:\/\/doi.org\/10.1021\/acs.jctc.9b00073","journal-title":"J Chem Theory Comput"},{"key":"7000_CR75","doi-asserted-by":"publisher","DOI":"10.1002\/qua.70171","volume":"126","author":"Y-Y Zhang","year":"2026","unstructured":"Zhang Y-Y (2026) Ultrafast pinpointing the global-minimum structures of fullerenes Cn (n = 20\u201310 260). Int J Quantum Chem 126:e70171. https:\/\/doi.org\/10.1002\/qua.70171","journal-title":"Int J Quantum Chem"},{"key":"7000_CR76","doi-asserted-by":"publisher","DOI":"10.1063\/5.0131217","volume":"158","author":"H Zheng","year":"2023","unstructured":"Zheng H, Zhang Y-Y, Wang T, Jiang S, Yan W, Wang C, Zhao Y, Hu H-S, Yang J, Zhang W, Wu G, Dai D, Li G, Li J, Yang X, Jiang L (2023) Spectroscopic snapshot for neutral water nonamer (H2O)9: adding a H2O onto a hydrogen bond-unbroken edge of (H2O)8. J Chem Phys 158:014301. https:\/\/doi.org\/10.1063\/5.0131217","journal-title":"J Chem Phys"},{"key":"7000_CR77","doi-asserted-by":"publisher","first-page":"3055","DOI":"10.1021\/acs.jpclett.4c00210","volume":"15","author":"Y-Y Zhang","year":"2024","unstructured":"Zhang Y-Y, Zheng H, Wang T, Jiang S, Yan W, Wang C, Zhao Y, Lu J-B, Hu H-S, Yang J, Zhang W, Wu G, Xie H, Li G, Jiang L, Yang X, Li J (2024) Spectroscopic and theoretical identifications of two structural motifs of (H2O)10 cluster. J Phys Chem Lett 15:3055\u20133060. https:\/\/doi.org\/10.1021\/acs.jpclett.4c00210","journal-title":"J Phys Chem Lett"},{"key":"7000_CR78","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adi0214","volume":"9","author":"Y Jia","year":"2023","unstructured":"Jia Y, Xu C-Q, Cui C, Geng L, Zhang H, Zhang Y-Y, Lin S, Yao J, Luo Z, Li J (2023) Rh19\u2212: a high-spin super-octahedron cluster. Sci Adv 9:eadi0214. https:\/\/doi.org\/10.1126\/sciadv.adi0214","journal-title":"Sci Adv"},{"key":"7000_CR79","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70295","volume":"47","author":"Y-Y Zhang","year":"2026","unstructured":"Zhang Y-Y (2026) REG\u2013CCSD(T): a new efficient CCSD(T) approach accelerated by the regularized Fock and intermediate excitation matrix. J Comput Chem 47:e70295. https:\/\/doi.org\/10.1002\/jcc.70295","journal-title":"J Comput Chem"},{"key":"7000_CR80","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.70321","volume":"47","author":"Y-Y Zhang","year":"2026","unstructured":"Zhang Y-Y (2026) New optimized parameters of extended tight-binding method Ln-xTB (Ln = La-Lu) to explore lanthanide molecular chemistry. J Comput Chem 47:e70321. https:\/\/doi.org\/10.1002\/jcc.70321","journal-title":"J Comput Chem"},{"key":"7000_CR81","doi-asserted-by":"publisher","first-page":"851","DOI":"10.1021\/acs.jpclett.9b03683","volume":"11","author":"B Zhang","year":"2020","unstructured":"Zhang B, Yu Y, Zhang Z, Zhang Y-Y, Jiang S, Li Q, Yang S, Hu H-S, Zhang W, Dai D, Wu G, Li J, Zhang DH, Yang X, Jiang L (2020) Infrared spectroscopy of neutral water dimer based on a tunable vacuum ultraviolet free electron laser. J Phys Chem Lett 11:851\u2013855. https:\/\/doi.org\/10.1021\/acs.jpclett.9b03683","journal-title":"J Phys Chem Lett"},{"key":"7000_CR82","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-19226-6","volume":"11","author":"G Li","year":"2020","unstructured":"Li G, Zhang Y-Y, Li Q, Wang C, Yu Y, Zhang B, Hu H-S, Zhang W, Dai D, Wu G, Zhang DH, Li J, Yang X, Jiang L (2020) Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube. Nat Commun 11:5449. https:\/\/doi.org\/10.1038\/s41467-020-19226-6","journal-title":"Nat Commun"},{"key":"7000_CR83","doi-asserted-by":"publisher","DOI":"10.1016\/j.xcrp.2022.100748","volume":"3","author":"Y-Y Zhang","year":"2022","unstructured":"Zhang Y-Y, Wang C, Li G, Zang X, Yu Y, Hu H-S, Yang J, Zhang W, Dai D, Wu G, Jiang L, Yang X, Li J (2022) Infrared spectroscopic signature of the structural diversity of the water heptamer. Cell Rep Phys Sci 3:100748. https:\/\/doi.org\/10.1016\/j.xcrp.2022.100748","journal-title":"Cell Rep Phys Sci"},{"key":"7000_CR84","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-66717-5","volume":"16","author":"T Wang","year":"2025","unstructured":"Wang T, Zhang Y-Y, Jiang S, Yan W, Li S, Zheng H, Lu J-B, Hu H-S, Yang J, Zhang W, Wu G, Xie H, Li G, Li J, Jiang L, Yang X (2025) Experimental determination of structural motifs of interference-free water undecamer cluster (H2O)11. Nat Commun 16:11517. https:\/\/doi.org\/10.1038\/s41467-025-66717-5","journal-title":"Nat Commun"},{"key":"7000_CR85","doi-asserted-by":"publisher","first-page":"3134","DOI":"10.1039\/D1CC07303F","volume":"58","author":"W-J Chen","year":"2022","unstructured":"Chen W-J, Zhang Y-Y, Li W-L, Choi HW, Li J, Wang L-S (2022) AuB8\u2212: an Au\u2013borozene complex. Chem Commun (Cambridge, U K) 58:3134\u20133137. https:\/\/doi.org\/10.1039\/D1CC07303F","journal-title":"Chem Commun (Cambridge, U K)"},{"key":"7000_CR86","doi-asserted-by":"publisher","first-page":"5916","DOI":"10.1039\/C7DT04245K","volume":"47","author":"PC Burns","year":"2018","unstructured":"Burns PC, Nyman M (2018) Captivation with encapsulation: a dozen years of exploring uranyl peroxide capsules. Dalton Trans 47:5916\u20135927. https:\/\/doi.org\/10.1039\/C7DT04245K","journal-title":"Dalton Trans"},{"key":"7000_CR87","doi-asserted-by":"publisher","first-page":"7354","DOI":"10.1039\/C2CS35136F","volume":"41","author":"M Nyman","year":"2012","unstructured":"Nyman M, Burns PC (2012) A comprehensive comparison of transition-metal and actinyl polyoxometalates. Chem Soc Rev 41:7354\u20137367. https:\/\/doi.org\/10.1039\/C2CS35136F","journal-title":"Chem Soc Rev"},{"key":"7000_CR88","doi-asserted-by":"publisher","first-page":"13129","DOI":"10.1039\/D5DT00785B","volume":"54","author":"VS Samarasiri","year":"2025","unstructured":"Samarasiri VS, Rajapaksha H, McGee S, Mason SE, Forbes TZ (2025) Formation of U(vi) peroxide nanoclusters from cascade reactions with a persulfate radical initiator. Dalton Trans 54:13129\u201313142. https:\/\/doi.org\/10.1039\/D5DT00785B","journal-title":"Dalton Trans"},{"key":"7000_CR89","doi-asserted-by":"publisher","first-page":"303","DOI":"10.1039\/C3SC52357H","volume":"5","author":"J Qiu","year":"2014","unstructured":"Qiu J, Ling J, Jouffret L, Thomas R, Szymanowski JES, Burns PC (2014) Water-soluble multi-cage super tetrahedral uranyl peroxide phosphate clusters. Chem Sci 5:303\u2013310. https:\/\/doi.org\/10.1039\/C3SC52357H","journal-title":"Chem Sci"},{"key":"7000_CR90","doi-asserted-by":"publisher","first-page":"1191","DOI":"10.1126\/science.1090259","volume":"302","author":"K-AH Kubatko","year":"2003","unstructured":"Kubatko K-AH, Helean KB, Navrotsky A, Burns PC (2003) Stability of peroxide-containing uranyl minerals. Science 302:1191\u20131193. https:\/\/doi.org\/10.1126\/science.1090259","journal-title":"Science"},{"key":"7000_CR91","doi-asserted-by":"publisher","first-page":"671","DOI":"10.1038\/200671a0","volume":"200","author":"J Tepl\u00dd","year":"1963","unstructured":"Tepl\u00dd J, \u0160Tul\u00cdK V (1963) Formation of peroxidic precipitate in the radiolysis of uranyl nitrate ketone solutions. Nature 200:671\u2013672. https:\/\/doi.org\/10.1038\/200671a0","journal-title":"Nature"},{"key":"7000_CR92","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-58747-w","volume":"16","author":"H Jin","year":"2025","unstructured":"Jin H, Hu Y, Shen Z, Pan H, Bao H, Yin L, Zhao G, Ji Z, Wang X, Huang X (2025) Electrochemical upcycling of uranyl from radioactive organic wastewater with a self-standing covalent-organic framework electrode. Nat Commun 16:3574. https:\/\/doi.org\/10.1038\/s41467-025-58747-w","journal-title":"Nat Commun"},{"key":"7000_CR93","doi-asserted-by":"publisher","DOI":"10.1063\/5.0302876","volume":"165","author":"JE Quinlivan Dominguez","year":"2026","unstructured":"Quinlivan Dominguez JE, Christiansen M-PV, Neyman KM, Hammer B, Bruix A (2026) Efficient grand canonical global optimization with on-the-fly-trained machine-learning interatomic potentials. J Chem Phys 165:034115. https:\/\/doi.org\/10.1063\/5.0302876","journal-title":"J Chem Phys"},{"key":"7000_CR94","doi-asserted-by":"crossref","unstructured":"Kruglov IA, Dolgirev PE, Oganov AR, Mazitov AB, Pozdnyakov SN, Mazhnik EA, Yanilkin AV (2019) Machine learning interatomic potentials for global optimization and molecular dynamics simulation. In Materials Informatics, pp 253\u2013288","DOI":"10.1002\/9783527802265.ch9"},{"key":"7000_CR95","doi-asserted-by":"publisher","first-page":"912","DOI":"10.1039\/d5cp04302f","volume":"28","author":"J Pitfield","year":"2026","unstructured":"Pitfield J, Christiansen M-PV, Hammer B (2026) Active \u0394-learning with universal potentials for global structure optimization. Phys Chem Chem Phys 28:912\u2013926. https:\/\/doi.org\/10.1039\/d5cp04302f","journal-title":"Phys Chem Chem Phys"},{"key":"7000_CR96","doi-asserted-by":"publisher","unstructured":"Park IK, Pourasad S, Mun J, Rajan AC, Park TH, Rohit A, Zafari M, Pham T-L, Jung E, Koo B, Ha M, Sim GB, Park HG, Choi WW, Jo K, Willow SY, Yang DC, Myung CW, Lee G, Kim KS (2026) Machine learning interatomic potentials for energy materials: architectures, training strategies, and applications. Adv Energy Mater. https:\/\/doi.org\/10.1002\/aenm.71046","DOI":"10.1002\/aenm.71046"},{"key":"7000_CR97","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s10898-024-01434-9","volume":"91","author":"D Bertsimas","year":"2025","unstructured":"Bertsimas D, Margaritis G (2025) Global optimization: a machine learning approach. J Glob Optim 91:1\u201337. https:\/\/doi.org\/10.1007\/s10898-024-01434-9","journal-title":"J Glob Optim"},{"key":"7000_CR98","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2025.113366","volume":"48","author":"TR Somo","year":"2025","unstructured":"Somo TR, Modibane KD, Maponya TC, Teffu DM (2025) Theoretical hydrogen storage properties of high entropy alloys: a combined DFT and machine learning approach. Mater Today Commun 48:113366. https:\/\/doi.org\/10.1016\/j.mtcomm.2025.113366","journal-title":"Mater Today Commun"},{"key":"7000_CR99","doi-asserted-by":"publisher","DOI":"10.1063\/5.0142281","volume":"158","author":"Y Han","year":"2023","unstructured":"Han Y, Wang J, Ding C, Gao H, Pan S, Jia Q, Sun J (2023) Prediction of surface reconstructions using MAGUS. J Chem Phys 158:174109. https:\/\/doi.org\/10.1063\/5.0142281","journal-title":"J Chem Phys"},{"key":"7000_CR100","doi-asserted-by":"publisher","DOI":"10.1063\/1.4966192","volume":"145","author":"J Behler","year":"2016","unstructured":"Behler J (2016) Perspective: machine learning potentials for atomistic simulations. J Chem Phys 145:170901. https:\/\/doi.org\/10.1063\/1.4966192","journal-title":"J Chem Phys"},{"key":"7000_CR101","doi-asserted-by":"publisher","DOI":"10.1093\/nsr\/nwad128","volume":"10","author":"J Wang","year":"2023","unstructured":"Wang J, Gao H, Han Y, Ding C, Pan S, Wang Y, Jia Q, Wang H-T, Xing D, Sun J (2023) MAGUS: machine learning and graph theory assisted universal structure searcher. Natl Sci Rev 10:nwad128. https:\/\/doi.org\/10.1093\/nsr\/nwad128","journal-title":"Natl Sci Rev"},{"key":"7000_CR102","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2110077118","volume":"118","author":"C Schran","year":"2021","unstructured":"Schran C, Thiemann FL, Rowe P, M\u00fcller EA, Marsalek O, Michaelides A (2021) Machine learning potentials for complex aqueous systems made simple. Proc Natl Acad Sci U S A 118:e2110077118. https:\/\/doi.org\/10.1073\/pnas.2110077118","journal-title":"Proc Natl Acad Sci U S A"},{"key":"7000_CR103","doi-asserted-by":"publisher","unstructured":"Thompson AP, Aktulga HM, Berger R, Bolintineanu DS, Brown WM, Crozier PS, in \u2018t Veld PJ, Kohlmeyer A, Moore SG, Nguyen TD, Shan R, Stevens MJ, Tranchida J, Trott C, Plimpton SJ (2022) LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput Phys Commun 271:108171. https:\/\/doi.org\/10.1016\/j.cpc.2021.108171","DOI":"10.1016\/j.cpc.2021.108171"},{"key":"7000_CR104","doi-asserted-by":"publisher","first-page":"4099","DOI":"10.1016\/j.matt.2024.10.001","volume":"7","author":"Y Chang","year":"2024","unstructured":"Chang Y, Benlolo I, Bai Y, Reimer C, Zhou D, Zhang H, Matsumura H, Choubisa H, Li X-Y, Chen W, Ou P, Tamblyn I, Sargent EH (2024) High-entropy alloy electrocatalysts screened using machine learning informed by quantum-inspired similarity analysis. Matter 7:4099\u20134113. https:\/\/doi.org\/10.1016\/j.matt.2024.10.001","journal-title":"Matter"},{"key":"7000_CR105","doi-asserted-by":"publisher","DOI":"10.1063\/5.0297006","volume":"163","author":"I Batatia","year":"2025","unstructured":"Batatia I, Benner P, Chiang Y, Elena AM, Kov\u00e1cs DP, Riebesell J, Advincula XR, Asta M, Avaylon M, Baldwin WJ, Berger F, Bernstein N, Bhowmik A, Bigi F, Blau SM, C\u0103rare V, Ceriotti M, Chong S, Darby JP, De S, Della Pia F, Deringer VL, Elijo\u0161ius R, El-Machachi Z, Fako E, Falcioni F, Ferrari AC, Gardner JLA, Gawkowski MJ, Genreith-Schriever A, George J, Goodall REA, Grandel J, Grey CP, Grigorev P, Han S, Handley W, Heenen HH, Hermansson K, Ho CH, Hofmann S, Holm C, Jaafar J, Jakob KS, Jung H, Kapil V, Kaplan AD, Karimitari N, Kermode JR, Kourtis P, Kroupa N, Kullgren J, Kuner MC, Kuryla D, Liepuoniute G, Lin C, Margraf JT, Magd\u0103u I-B, Michaelides A, Moore JH, Naik AA, Niblett SP, Norwood SW, O\u2019Neill N, Ortner C, Persson KA, Reuter K, Rosen AS, Rosset LAM, Schaaf LL, Schran C, Shi BX, Sivonxay E, Stenczel TK, Sutton C, Svahn V, Swinburne TD, Tilly J, van der Oord C, Vargas S, Varga-Umbrich E, Vegge T, Vondr\u00e1k M, Wang Y, Witt WC, Wolf T, Zills F, Cs\u00e1nyi G (2025) A foundation model for atomistic materials chemistry. J Chem Phys 163:184110. https:\/\/doi.org\/10.1063\/5.0297006","journal-title":"J Chem Phys"},{"key":"7000_CR106","doi-asserted-by":"publisher","first-page":"8732","DOI":"10.1021\/acs.jctc.3c00944","volume":"19","author":"O Shayestehpour","year":"2023","unstructured":"Shayestehpour O, Zahn S (2023) Efficient molecular dynamics simulations of deep eutectic solvents with first-principles accuracy using machine learning interatomic potentials. J Chem Theory Comput 19:8732\u20138742. https:\/\/doi.org\/10.1021\/acs.jctc.3c00944","journal-title":"J Chem Theory Comput"},{"key":"7000_CR107","doi-asserted-by":"publisher","first-page":"6698","DOI":"10.1021\/acs.jctc.5c00402","volume":"21","author":"A Rodriguez","year":"2025","unstructured":"Rodriguez A, Smith JS, Mendoza-Cortes JL (2025) Does hessian data improve the performance of machine learning potentials? J Chem Theory Comput 21:6698\u20136710. https:\/\/doi.org\/10.1021\/acs.jctc.5c00402","journal-title":"J Chem Theory Comput"},{"key":"7000_CR108","doi-asserted-by":"publisher","first-page":"25760","DOI":"10.1021\/acs.jpcc.0c08870","volume":"124","author":"S Tovey","year":"2020","unstructured":"Tovey S, Narayanan Krishnamoorthy A, Sivaraman G, Guo J, Benmore C, Heuer A, Holm C (2020) DFT accurate interatomic potential for molten NaCl from machine learning. J Phys Chem C 124:25760\u201325768. https:\/\/doi.org\/10.1021\/acs.jpcc.0c08870","journal-title":"J Phys Chem C"},{"key":"7000_CR109","doi-asserted-by":"publisher","DOI":"10.1016\/j.jnucmat.2024.155117","volume":"596","author":"Z Zheng","year":"2024","unstructured":"Zheng Z, Qiu S, Yue X, Wang J, Hou J (2024) Detecting irradiation defects in materials: a machine learning approach to analyze helium bubble images. J Nucl Mater 596:155117. https:\/\/doi.org\/10.1016\/j.jnucmat.2024.155117","journal-title":"J Nucl Mater"},{"key":"7000_CR110","doi-asserted-by":"publisher","first-page":"4375","DOI":"10.1021\/acs.jctc.5c00340","volume":"21","author":"J Zeng","year":"2025","unstructured":"Zeng J, Zhang D, Peng A, Zhang X, He S, Wang Y, Liu X, Bi H, Li Y, Cai C, Zhang C, Du Y, Zhu J-X, Mo P, Huang Z, Zeng Q, Shi S, Qin X, Yu Z, Luo C, Ding Y, Liu Y-P, Shi R, Wang Z, Bore SL, Chang J, Deng Z, Ding Z, Han S, Jiang W, Ke G, Liu Z, Lu D, Muraoka K, Oliaei H, Singh AK, Que H, Xu W, Xu Z, Zhuang Y-B, Dai J, Giese TJ, Jia W, Xu B, York DM, Zhang L, Wang H (2025) DeePMD-kit v3: a multiple-backend framework for machine learning potentials. J Chem Theory Comput 21:4375\u20134385. https:\/\/doi.org\/10.1021\/acs.jctc.5c00340","journal-title":"J Chem Theory Comput"},{"key":"7000_CR111","doi-asserted-by":"publisher","DOI":"10.1063\/5.0155600","volume":"159","author":"J Zeng","year":"2023","unstructured":"Zeng J, Zhang D, Lu D, Mo P, Li Z, Chen Y, Rynik M, Huang L, Li Z, Shi S, Wang Y, Ye H, Tuo P, Yang J, Ding Y, Li Y, Tisi D, Zeng Q, Bao H, Xia Y, Huang J, Muraoka K, Wang Y, Chang J, Yuan F, Bore SL, Cai C, Lin Y, Wang B, Xu J, Zhu J-X, Luo C, Zhang Y, Goodall REA, Liang W, Singh AK, Yao S, Zhang J, Wentzcovitch R, Han J, Liu J, Jia W, York DM, E W, Car R, Zhang L, Wang H (2023) DeePMD-kit v2: a software package for deep potential models. J Chem Phys 159:054801. https:\/\/doi.org\/10.1063\/5.0155600","journal-title":"J Chem Phys"},{"key":"7000_CR112","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-024-01332-4","volume":"10","author":"B Cheng","year":"2024","unstructured":"Cheng B (2024) Cartesian atomic cluster expansion for machine learning interatomic potentials. npj Comput Mater 10:157. https:\/\/doi.org\/10.1038\/s41524-024-01332-4","journal-title":"npj Comput Mater"},{"key":"7000_CR113","doi-asserted-by":"publisher","DOI":"10.1002\/smtd.202401224","volume":"9","author":"L Huang","year":"2025","unstructured":"Huang L, Gariepy Z, Halpren E, Du L, Shan CH, Yang C, Chen ZW, Singh CV (2025) Bayesian learning aided theoretical optimization of IrPdPtRhRu high entropy alloy catalysts for the hydrogen evolution reaction. Small Methods 9:2401224. https:\/\/doi.org\/10.1002\/smtd.202401224","journal-title":"Small Methods"},{"key":"7000_CR114","doi-asserted-by":"publisher","first-page":"5568","DOI":"10.1021\/acs.jctc.2c00270","volume":"18","author":"J Gil","year":"2022","unstructured":"Gil J, Oda T (2022) Accurate and efficient calculation of the solution enthalpy and diffusivity of solutes in liquid metals using machine learning potential. J Chem Theory Comput 18:5568\u20135576. https:\/\/doi.org\/10.1021\/acs.jctc.2c00270","journal-title":"J Chem Theory Comput"},{"key":"7000_CR115","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.99.064114","volume":"99","author":"EV Podryabinkin","year":"2019","unstructured":"Podryabinkin EV, Tikhonov EV, Shapeev AV, Oganov AR (2019) Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning. Phys Rev B 99:064114. https:\/\/doi.org\/10.1103\/PhysRevB.99.064114","journal-title":"Phys Rev B"},{"key":"7000_CR116","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1039\/C8FD00055G","volume":"211","author":"Q Tong","year":"2018","unstructured":"Tong Q, Xue L, Lv J, Wang Y, Ma Y (2018) Accelerating CALYPSO structure prediction by data-driven learning of a potential energy surface. Faraday Discuss 211:31\u201343. https:\/\/doi.org\/10.1039\/C8FD00055G","journal-title":"Faraday Discuss"},{"key":"7000_CR117","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevX.14.021036","volume":"14","author":"A Bochkarev","year":"2024","unstructured":"Bochkarev A, Lysogorskiy Y, Drautz R (2024) Graph atomic cluster expansion for semilocal interactions beyond equivariant message passing. Phys Rev X 14:021036. https:\/\/doi.org\/10.1103\/PhysRevX.14.021036","journal-title":"Phys Rev X"},{"key":"7000_CR118","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-026-01979-1","volume":"12","author":"Y Lysogorskiy","year":"2026","unstructured":"Lysogorskiy Y, Bochkarev A, Drautz R (2026) Graph atomic cluster expansion for foundational machine learning interatomic potentials. npj Comput Mater 12:114. https:\/\/doi.org\/10.1038\/s41524-026-01979-1","journal-title":"npj Comput Mater"},{"key":"7000_CR119","doi-asserted-by":"publisher","first-page":"10103","DOI":"10.1021\/acs.jctc.4c01012","volume":"20","author":"DFT du Toit","year":"2024","unstructured":"du Toit DFT, Zhou Y, Deringer VL (2024) Hyperparameter optimization for atomic cluster expansion potentials. J Chem Theory Comput 20:10103\u201310113. https:\/\/doi.org\/10.1021\/acs.jctc.4c01012","journal-title":"J Chem Theory Comput"},{"key":"7000_CR120","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.99.014104","volume":"99","author":"R Drautz","year":"2019","unstructured":"Drautz R (2019) Atomic cluster expansion for accurate and transferable interatomic potentials. Phys Rev B 99:014104. https:\/\/doi.org\/10.1103\/PhysRevB.99.014104","journal-title":"Phys Rev B"},{"key":"7000_CR121","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1524\/zkri.2006.221.1.15","volume":"221","author":"MI Aroyo","year":"2006","unstructured":"Aroyo MI, Perez-Mato JM, Capillas C, Kroumova E, Ivantchev S, Madariaga G, Kirov A, Wondratschek H (2006) Bilbao crystallographic server: I. Databases and crystallographic computing programs. Z Kristallogr Crys Mater 221:15\u201327","journal-title":"Z Kristallogr Crys Mater"},{"key":"7000_CR122","first-page":"183","volume":"43","author":"MI Aroyo","year":"2011","unstructured":"Aroyo MI, Perez-Mato JM, Orobengoa D, Tasci E, De La Flor G, Kirov A (2011) Crystallography online: Bilbao Crystallographic Server. Bulg Chem Commun 43:183\u2013197","journal-title":"Bulg Chem Commun"},{"key":"7000_CR123","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1107\/s0108767305040286","volume":"62","author":"MI Aroyo","year":"2006","unstructured":"Aroyo MI, Kirov A, Capillas C, Perez-Mato JM, Wondratschek H (2006) Bilbao crystallographic server. II. Representations of crystallographic point groups and space groups. Acta Crystallogr A 62:115\u2013128. https:\/\/doi.org\/10.1107\/s0108767305040286","journal-title":"Acta Crystallogr A"},{"key":"7000_CR124","doi-asserted-by":"publisher","first-page":"3189","DOI":"10.1021\/ct400105c","volume":"9","author":"M Chen","year":"2013","unstructured":"Chen M, Dixon DA (2013) Tree growth\u2014hybrid genetic algorithm for predicting the structure of small (TiO2)n, n = 2\u201313, nanoclusters. J Chem Theory Comput 9:3189\u20133200. https:\/\/doi.org\/10.1021\/ct400105c","journal-title":"J Chem Theory Comput"},{"key":"7000_CR125","doi-asserted-by":"publisher","first-page":"1080","DOI":"10.1021\/acs.jctc.2c01078","volume":"19","author":"J Villard","year":"2023","unstructured":"Villard J, K\u0131l\u0131\u00e7 M, Rothlisberger U (2023) Surrogate based genetic algorithm method for efficient identification of low-energy peptide structures. J Chem Theory Comput 19:1080\u20131097. https:\/\/doi.org\/10.1021\/acs.jctc.2c01078","journal-title":"J Chem Theory Comput"},{"key":"7000_CR126","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1002\/jcc.21994","volume":"33","author":"SG Neogi","year":"2012","unstructured":"Neogi SG, Chaudhury P (2012) Structure and spectroscopy of water-fluoride microclusters: a combined genetic algorithm and DFT-based study. J Comput Chem 33:629\u2013639. https:\/\/doi.org\/10.1002\/jcc.21994","journal-title":"J Comput Chem"},{"key":"7000_CR127","doi-asserted-by":"publisher","first-page":"471","DOI":"10.1002\/jcc.23156","volume":"34","author":"SG Neogi","year":"2013","unstructured":"Neogi SG, Chaudhury P (2013) Structure and spectroscopic aspects of water-halide ion clusters: a study based on a conjunction of stochastic and quantum chemical methods. J Comput Chem 34:471\u2013491. https:\/\/doi.org\/10.1002\/jcc.23156","journal-title":"J Comput Chem"},{"key":"7000_CR128","doi-asserted-by":"crossref","unstructured":"Onakpojeruo EP, Uzun B, David LR, Ozsahin I, Ozsahin DU (2024) Selection techniques in genetic algorithm. In 2024 17th International Conference on Development in eSystem Engineering (DeSE) pp 411\u2013416","DOI":"10.1109\/DeSE63988.2024.10912015"},{"key":"7000_CR129","doi-asserted-by":"publisher","first-page":"566","DOI":"10.1021\/ct050093g","volume":"1","author":"AN Alexandrova","year":"2005","unstructured":"Alexandrova AN, Boldyrev AI (2005) Search for the Lin0\/+1\/-1 (n = 5\u20137) lowest-energy structures using the ab initio gradient embedded genetic algorithm (GEGA). Elucidation of the chemical bonding in the lithium clusters. J Chem Theory Comput 1:566\u2013580. https:\/\/doi.org\/10.1021\/ct050093g","journal-title":"J Chem Theory Comput"},{"key":"7000_CR130","doi-asserted-by":"publisher","first-page":"1046","DOI":"10.1002\/jcc.23235","volume":"34","author":"Z Chen","year":"2013","unstructured":"Chen Z, Jiang X, Li J, Li S, Wang L (2013) PDECO: parallel differential evolution for clusters optimization. J Comput Chem 34:1046\u20131059. https:\/\/doi.org\/10.1002\/jcc.23235","journal-title":"J Comput Chem"},{"key":"7000_CR131","doi-asserted-by":"publisher","first-page":"1841","DOI":"10.1021\/ct300190u","volume":"8","author":"MA Addicoat","year":"2012","unstructured":"Addicoat MA, Page AJ, Brain ZE, Flack L, Morokuma K, Irle S (2012) Optimization of a genetic algorithm for the functionalization of fullerenes. J Chem Theory Comput 8:1841\u20131851. https:\/\/doi.org\/10.1021\/ct300190u","journal-title":"J Chem Theory Comput"},{"key":"7000_CR132","doi-asserted-by":"publisher","first-page":"288","DOI":"10.1103\/PhysRevLett.75.288","volume":"75","author":"DM Deaven","year":"1995","unstructured":"Deaven DM, Ho KM (1995) Molecular geometry optimization with a genetic algorithm. Phys Rev Lett 75:288\u2013291. https:\/\/doi.org\/10.1103\/PhysRevLett.75.288","journal-title":"Phys Rev Lett"},{"key":"7000_CR133","doi-asserted-by":"publisher","first-page":"9239","DOI":"10.1021\/acs.jpcc.2c00747","volume":"126","author":"MS Christian","year":"2022","unstructured":"Christian MS, Lynch TJ, Schorne-Pinto J, Mofrad AM, Birkner NR, Brinkman KS, Chiu WKS, Besmann TM (2022) Modeling metallic halide local structures in salt melts using a genetic algorithm J. Phys Chem C 126:9239\u20139247. https:\/\/doi.org\/10.1021\/acs.jpcc.2c00747","journal-title":"Phys Chem C"},{"key":"7000_CR134","doi-asserted-by":"publisher","first-page":"9911","DOI":"10.1063\/1.1724816","volume":"120","author":"S Goedecker","year":"2004","unstructured":"Goedecker S (2004) Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. J Chem Phys 120:9911\u20139917. https:\/\/doi.org\/10.1063\/1.1724816","journal-title":"J Chem Phys"},{"key":"7000_CR135","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26553","volume":"121","author":"J Zhang","year":"2021","unstructured":"Zhang J, Glezakou V-A (2021) Global optimization of chemical cluster structures: methods, applications, and challenges. Int J Quantum Chem 121:e26553. https:\/\/doi.org\/10.1002\/qua.26553","journal-title":"Int J Quantum Chem"},{"key":"7000_CR136","doi-asserted-by":"publisher","first-page":"6609","DOI":"10.1021\/jp020483o","volume":"106","author":"B Ibarra-Molero","year":"2002","unstructured":"Ibarra-Molero B, Sanchez-Ruiz JM (2002) Genetic algorithm to design stabilizing surface-charge distributions in proteins. J Phys Chem B 106:6609\u20136613. https:\/\/doi.org\/10.1021\/jp020483o","journal-title":"J Phys Chem B"},{"key":"7000_CR137","doi-asserted-by":"publisher","first-page":"5736","DOI":"10.1021\/acs.jctc.0c00285","volume":"16","author":"A Mondal","year":"2020","unstructured":"Mondal A, Young JM, Barckholtz TA, Kiss G, Koziol L, Panagiotopoulos AZ (2020) Genetic algorithm driven force field parameterization for molten alkali-metal carbonate and hydroxide salts. J Chem Theory Comput 16:5736\u20135746. https:\/\/doi.org\/10.1021\/acs.jctc.0c00285","journal-title":"J Chem Theory Comput"},{"key":"7000_CR138","doi-asserted-by":"publisher","first-page":"7866","DOI":"10.1021\/acs.jctc.0c00773","volume":"16","author":"DJ Kozuch","year":"2020","unstructured":"Kozuch DJ, Stillinger FH, Debenedetti PG (2020) Genetic algorithm approach for the optimization of protein antifreeze activity using molecular simulations. J Chem Theory Comput 16:7866\u20137873. https:\/\/doi.org\/10.1021\/acs.jctc.0c00773","journal-title":"J Chem Theory Comput"},{"key":"7000_CR139","doi-asserted-by":"publisher","first-page":"2246","DOI":"10.1021\/acs.jctc.7b01152","volume":"14","author":"F Curtis","year":"2018","unstructured":"Curtis F, Li X, Rose T, V\u00e1zquez-Mayagoitia \u00c1, Bhattacharya S, Ghiringhelli LM, Marom N (2018) GAtor: a first-principles genetic algorithm for molecular crystal structure prediction. J Chem Theory Comput 14:2246\u20132264. https:\/\/doi.org\/10.1021\/acs.jctc.7b01152","journal-title":"J Chem Theory Comput"},{"key":"7000_CR140","doi-asserted-by":"publisher","first-page":"4699","DOI":"10.1021\/acs.jctc.7b00439","volume":"13","author":"Z Luo","year":"2017","unstructured":"Luo Z, Ma Y, Liu C, Ma H (2017) Efficient reconstruction of CAS-CI-type wave functions for a DMRG state using quantum information theory and a genetic algorithm J. Chem Theory Comput 13:4699\u20134710. https:\/\/doi.org\/10.1021\/acs.jctc.7b00439","journal-title":"Chem Theory Comput"},{"key":"7000_CR141","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2024.113595","volume":"248","author":"H Sharifi","year":"2025","unstructured":"Sharifi H, Wick CD (2025) Developing interatomic potentials for complex concentrated alloys of Cu, Ti, Ni, Cr Co, Al, Fe, and Mn. Comput Mater Sci 248:113595. https:\/\/doi.org\/10.1016\/j.commatsci.2024.113595","journal-title":"Comput Mater Sci"},{"key":"7000_CR142","doi-asserted-by":"publisher","DOI":"10.1126\/science.adv5638","volume":"389","author":"M Valero","year":"2025","unstructured":"Valero M, Abad-Perez P, Gallardo A, Picco M, Garc\u00eda-Hernandez R, Brotons J, Mart\u00ednez-F\u00e9lix A, Machold R, Rudy B, Buzs\u00e1ki G (2025) Cooperative actions of interneuron families support the hippocampal spatial code. Science 389:eadv5638. https:\/\/doi.org\/10.1126\/science.adv5638","journal-title":"Science"},{"key":"7000_CR143","doi-asserted-by":"publisher","DOI":"10.1002\/qua.25927","volume":"119","author":"P Naskar","year":"2019","unstructured":"Naskar P, Talukder S, Ghosh S, Chaudhury P (2019) Controlling the isomerization dynamics of iodide acetonitrile dimer complex by optimally designed electromagnetic field: a wave packet based approach. Int J Quantum Chem 119:e25927. https:\/\/doi.org\/10.1002\/qua.25927","journal-title":"Int J Quantum Chem"},{"key":"7000_CR144","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1016\/S0166-1280(98)90211-1","volume":"430","author":"CR Zacharias","year":"1998","unstructured":"Zacharias CR, Lemes MR, Dal Pino A (1998) Combining genetic algorithm and simulated annealing: a molecular geometry optimization study. J Mol Struct THEOCHEM 430:29\u201339. https:\/\/doi.org\/10.1016\/S0166-1280(98)90211-1","journal-title":"J Mol Struct THEOCHEM"},{"key":"7000_CR145","doi-asserted-by":"publisher","first-page":"5729","DOI":"10.1021\/ct500744k","volume":"10","author":"RPF Kanters","year":"2014","unstructured":"Kanters RPF, Donald KJ (2014) Cluster: searching for unique low energy minima of structures using a novel implementation of a genetic algorithm J. Chem Theory Comput 10:5729\u20135737. https:\/\/doi.org\/10.1021\/ct500744k","journal-title":"Chem Theory Comput"},{"key":"7000_CR146","doi-asserted-by":"publisher","first-page":"6192","DOI":"10.1021\/acs.jcim.3c01431","volume":"63","author":"RK Raju","year":"2023","unstructured":"Raju RK, Sivakumar S, Wang X, Ulissi ZW (2023) Cluster-MLP: an active learning genetic algorithm framework for accelerated discovery of global minimum configurations of pure and alloyed nanoclusters. J Chem Inf Model 63:6192\u20136197. https:\/\/doi.org\/10.1021\/acs.jcim.3c01431","journal-title":"J Chem Inf Model"},{"key":"7000_CR147","doi-asserted-by":"publisher","first-page":"2219","DOI":"10.1021\/acs.jcim.0c00130","volume":"60","author":"R Huang","year":"2020","unstructured":"Huang R, Bi J-X, Li L, Wen Y-H (2020) Basin hopping genetic algorithm for global optimization of PtCo clusters. J Chem Inf Model 60:2219\u20132228. https:\/\/doi.org\/10.1021\/acs.jcim.0c00130","journal-title":"J Chem Inf Model"},{"key":"7000_CR148","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1021\/acs.jctc.8b00772","volume":"15","author":"O Ya\u00f1ez","year":"2019","unstructured":"Ya\u00f1ez O, B\u00e1ez-Grez R, Inostroza D, Rabanal-Le\u00f3n WA, Pino-Rios R, Garza J, Tiznado W (2019) AUTOMATON: a program that combines a probabilistic cellular automata and a genetic algorithm for global minimum search of clusters and molecules. J Chem Theory Comput 15:1463\u20131475. https:\/\/doi.org\/10.1021\/acs.jctc.8b00772","journal-title":"J Chem Theory Comput"},{"key":"7000_CR149","doi-asserted-by":"publisher","first-page":"1087","DOI":"10.1063\/1.1699114","volume":"21","author":"N Metropolis","year":"1953","unstructured":"Metropolis N, Rosenbluth AW, Rosenbluth MN, Teller AH, Teller E (1953) Equation of state calculations by fast computing machines. J Chem Phys 21:1087\u20131092. https:\/\/doi.org\/10.1063\/1.1699114","journal-title":"J Chem Phys"},{"key":"7000_CR150","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1038\/s42256-024-00956-x","volume":"7","author":"I Batatia","year":"2025","unstructured":"Batatia I, Batzner S, Kov\u00e1cs DP, Musaelian A, Simm GNC, Drautz R, Ortner C, Kozinsky B, Cs\u00e1nyi G (2025) The design space of E(3)-equivariant atom-centred interatomic potentials. Nat Mach Intell 7:56\u201367. https:\/\/doi.org\/10.1038\/s42256-024-00956-x","journal-title":"Nat Mach Intell"},{"key":"7000_CR151","doi-asserted-by":"publisher","first-page":"5477","DOI":"10.1021\/acs.jpcb.5c02006","volume":"129","author":"TJ Giese","year":"2025","unstructured":"Giese TJ, Zeng J, York DM (2025) Transferability of MACE graph neural network for range corrected \u0394-machine learning potential QM\/MM applications. J Phys Chem B 129:5477\u20135490. https:\/\/doi.org\/10.1021\/acs.jpcb.5c02006","journal-title":"J Phys Chem B"},{"key":"7000_CR152","doi-asserted-by":"publisher","first-page":"17598","DOI":"10.1021\/jacs.4c07099","volume":"147","author":"DP Kov\u00e1cs","year":"2025","unstructured":"Kov\u00e1cs DP, Moore JH, Browning NJ, Batatia I, Horton JT, Pu Y, Kapil V, Witt WC, Magd\u0103u I-B, Cole DJ, Cs\u00e1nyi G (2025) MACE-OFF: short-range transferable machine learning force fields for organic molecules. J Am Chem Soc 147:17598\u201317611. https:\/\/doi.org\/10.1021\/jacs.4c07099","journal-title":"J Am Chem Soc"},{"key":"7000_CR153","doi-asserted-by":"publisher","unstructured":"da Silva Roux Leite BIc, Stepanova A, Pukk T-H, Savchenko D, Madsen TK, Kongi N, Ivanistsev V (2026) Tutorials on machine learning tools for simulations in electrocatalysis. ACS Mater Au. https:\/\/doi.org\/10.1021\/acsmaterialsau.5c00232","DOI":"10.1021\/acsmaterialsau.5c00232"},{"key":"7000_CR154","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/5.0007045","volume":"152","author":"TD K\u00fchne","year":"2020","unstructured":"K\u00fchne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, Khaliullin RZ, Sch\u00fctt O, Schiffmann F, Golze D, Wilhelm J, Chulkov S, Bani-Hashemian MH, Weber V, Bor\u0161tnik U, Taillefumier M, Jakobovits AS, Lazzaro A, Pabst H, M\u00fcller T, Schade R, Guidon M, Andermatt S, Holmberg N, Schenter GK, Hehn A, Bussy A, Belleflamme F, Tabacchi G, Gl\u00f6\u00df A, Lass M, Bethune I, Mundy CJ, Plessl C, Watkins M, VandeVondele J, Krack M, Hutter J (2020) CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations. J Chem Phys 152:194103. https:\/\/doi.org\/10.1063\/5.0007045","journal-title":"J Chem Phys"},{"key":"7000_CR155","doi-asserted-by":"publisher","first-page":"3360","DOI":"10.1021\/acs.jctc.1c00026","volume":"17","author":"J-B Lu","year":"2021","unstructured":"Lu J-B, Cantu DC, Xu C-Q, Nguyen M-T, Hu H-S, Glezakou V-A, Rousseau R, Li J (2021) Norm-conserving pseudopotentials and basis sets to explore actinide chemistry in complex environments. J Chem Theory Comput 17:3360\u20133371. https:\/\/doi.org\/10.1021\/acs.jctc.1c00026","journal-title":"J Chem Theory Comput"},{"key":"7000_CR156","doi-asserted-by":"publisher","first-page":"3902","DOI":"10.1021\/ct3001848","volume":"8","author":"IC Lin","year":"2012","unstructured":"Lin IC, Seitsonen AP, Tavernelli I, Rothlisberger U (2012) Structure and dynamics of liquid water from ab initio molecular dynamics\u2014comparison of BLYP, PBE, and revPBE density functionals with and without van der Waals corrections. J Chem Theory Comput 8:3902\u20133910. https:\/\/doi.org\/10.1021\/ct3001848","journal-title":"J Chem Theory Comput"},{"key":"7000_CR157","doi-asserted-by":"publisher","first-page":"10846","DOI":"10.1073\/pnas.1712499114","volume":"114","author":"M Chen","year":"2017","unstructured":"Chen M, Ko H-Y, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X (2017) Ab initio theory and modeling of water. Proc Natl Acad Sci U S A 114:10846\u201310851. https:\/\/doi.org\/10.1073\/pnas.1712499114","journal-title":"Proc Natl Acad Sci U S A"},{"key":"7000_CR158","doi-asserted-by":"publisher","first-page":"1703","DOI":"10.1103\/PhysRevB.54.1703","volume":"54","author":"S Goedecker","year":"1996","unstructured":"Goedecker S, Teter M, Hutter J (1996) Separable dual-space Gaussian pseudopotentials. Phys Rev B 54:1703\u20131710. https:\/\/doi.org\/10.1103\/PhysRevB.54.1703","journal-title":"Phys Rev B"},{"key":"7000_CR159","doi-asserted-by":"publisher","DOI":"10.1063\/1.2770708","volume":"127","author":"J VandeVondele","year":"2007","unstructured":"VandeVondele J, Hutter J (2007) Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J Chem Phys 127:114105. https:\/\/doi.org\/10.1063\/1.2770708","journal-title":"J Chem Phys"},{"key":"7000_CR160","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","volume":"132","author":"S Grimme","year":"2010","unstructured":"Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:154104. https:\/\/doi.org\/10.1063\/1.3382344","journal-title":"J Chem Phys"},{"key":"7000_CR161","doi-asserted-by":"publisher","first-page":"3840","DOI":"10.1021\/ic300029d","volume":"51","author":"P Miro","year":"2012","unstructured":"Miro P, Bo C (2012) Uranyl-peroxide nanocapsules: electronic structure and cation complexation in [(UO2)20(\u03bc-O2)30]20\u2013. Inorg Chem 51:3840\u20133845. https:\/\/doi.org\/10.1021\/ic300029d","journal-title":"Inorg Chem"},{"key":"7000_CR162","doi-asserted-by":"publisher","first-page":"5807","DOI":"10.1039\/c0dt00074d","volume":"39","author":"DK Unruh","year":"2010","unstructured":"Unruh DK, Burtner A, Pressprich L, Sigmon GE, Burns PC (2010) Uranyl peroxide closed clusters containing topological squares. Dalton Trans 39:5807\u20135813. https:\/\/doi.org\/10.1039\/c0dt00074d","journal-title":"Dalton Trans"},{"key":"7000_CR163","doi-asserted-by":"publisher","first-page":"2737","DOI":"10.1002\/anie.200805870","volume":"48","author":"GE Sigmon","year":"2009","unstructured":"Sigmon GE, Unruh DK, Ling J, Weaver B, Ward M, Pressprich L, Simonetti A, Burns PC (2009) Symmetry versus minimal pentagonal adjacencies in uranium-based polyoxometalate fullerene topologies. Angew Chem Int Ed 48:2737\u20132740. https:\/\/doi.org\/10.1002\/anie.200805870","journal-title":"Angew Chem Int Ed"},{"key":"7000_CR164","doi-asserted-by":"publisher","first-page":"2824","DOI":"10.1002\/anie.200705563","volume":"47","author":"TZ Forbes","year":"2008","unstructured":"Forbes TZ, McAlpin JG, Murphy R, Burns PC (2008) Metal-oxygen isopolyhedra assembled into fullerene topologies. Angew Chem Int Ed 47:2824\u20132827. https:\/\/doi.org\/10.1002\/anie.200705563","journal-title":"Angew Chem Int Ed"},{"key":"7000_CR165","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-65024-3","volume":"16","author":"P Pan","year":"2025","unstructured":"Pan P, Dong W, Huang W, Bai X, Wu Z, Kang X, Zhu M (2025) Regulation of the photophysical dynamics of metal nanoclusters by manipulating single-point defects. Nat Commun 16:10065. https:\/\/doi.org\/10.1038\/s41467-025-65024-3","journal-title":"Nat Commun"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07000-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-07000-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07000-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T23:16:04Z","timestamp":1791933364000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-07000-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,13]]},"references-count":165,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["7000"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-07000-2","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,13]]},"assertion":[{"value":"14 September 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 September 2026","order":2,"name":"revised","label":"Revised","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 October 2026","order":3,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 October 2026","order":4,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"414"}}