{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T18:56:40Z","timestamp":1790794600628,"version":"4.1.0"},"reference-count":107,"publisher":"Royal Society of Chemistry (RSC)","issue":"37","license":[{"start":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T00:00:00Z","timestamp":1784764800000},"content-version":"vor","delay-in-days":203,"URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE 2510098"],"award-info":[{"award-number":["CHE 2510098"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["R01GM106137"],"award-info":[{"award-number":["R01GM106137"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["R35GM151951"],"award-info":[{"award-number":["R35GM151951"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Chem. Sci."],"abstract":"<jats:p>Characterizing the solvation of open-shell transition metal ions remains a challenge for classical force fields due to ligand field electronic effects.<\/jats:p>","DOI":"10.1039\/d6sc03899a","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T12:43:09Z","timestamp":1784810589000},"page":"18001-18012","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Incorporating a neural network into the AMOEBA polarizable force field for ligand field effects of Cu\n                    <sup>2+<\/sup>\n                    ions"],"prefix":"10.1039","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2213-307X","authenticated-orcid":false,"given":"Zhecheng","family":"He","sequence":"first","affiliation":[{"name":"Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA"},{"name":"Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri 63130, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7239-8482","authenticated-orcid":false,"given":"Yanxing","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5185-8459","authenticated-orcid":false,"given":"Shubham","family":"Chatterjee","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, Texas 75080, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6615-9426","authenticated-orcid":false,"given":"Jean-Philip","family":"Piquemal","sequence":"additional","affiliation":[{"name":"Sorbonne Universit\u00e9, LCT, UMR 7616 CNRS, Paris, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6629-3430","authenticated-orcid":false,"given":"G. Andr\u00e9s","family":"Cisneros","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, The University of Texas at Dallas, Richardson, Texas 75080, USA"},{"name":"Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5450-9230","authenticated-orcid":false,"given":"Jay W.","family":"Ponder","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri 63130, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5613-1910","authenticated-orcid":false,"given":"Pengyu","family":"Ren","sequence":"additional","affiliation":[{"name":"Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6SC03899A\/cit1\/1","doi-asserted-by":"crossref","first-page":"4046","DOI":"10.1021\/ct4003702","volume":"9","author":"Shi","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit2\/1","doi-asserted-by":"crossref","first-page":"195025","DOI":"10.1016\/j.bbagrm.2024.195025","volume":"1867","author":"Yu","year":"2024","journal-title":"Biochim. Biophys. Acta, Gene Regul. Mech."},{"key":"D6SC03899A\/cit3\/1","doi-asserted-by":"crossref","first-page":"2084","DOI":"10.1021\/acs.jctc.7b01169","volume":"14","author":"Zhang","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit4\/1","doi-asserted-by":"crossref","first-page":"7056","DOI":"10.1021\/acs.jctc.1c00628","volume":"17","author":"Rackers","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit5\/1","doi-asserted-by":"crossref","first-page":"3143","DOI":"10.1021\/ct200304d","volume":"7","author":"Ren","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit6\/1","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/S0065-3233(03)66002-X","volume":"66","author":"Ponder","year":"2003","journal-title":"Adv. Protein Chem."},{"key":"D6SC03899A\/cit7\/1","doi-asserted-by":"crossref","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"Rapp\u00e9","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC03899A\/cit8\/1","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks","year":"1983","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit9\/1","doi-asserted-by":"crossref","first-page":"2549","DOI":"10.1021\/jp910674d","volume":"114","author":"Ponder","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit10\/1","doi-asserted-by":"crossref","first-page":"1719","DOI":"10.1002\/jcc.20303","volume":"26","author":"Christen","year":"2005","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit11\/1","doi-asserted-by":"crossref","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"Jorgensen","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC03899A\/cit12\/1","doi-asserted-by":"crossref","first-page":"5933","DOI":"10.1021\/jp027815+","volume":"107","author":"Ren","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit13\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.jphotochem.2011.12.002","volume":"231","author":"Jana","year":"2012","journal-title":"J. Photochem. Photobiol., A"},{"key":"D6SC03899A\/cit14\/1","doi-asserted-by":"crossref","first-page":"11895","DOI":"10.1021\/jp402994r","volume":"117","author":"Castellanos","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit15\/1","doi-asserted-by":"crossref","first-page":"485","DOI":"10.1016\/j.farmac.2005.04.010","volume":"60","author":"Artali","year":"2005","journal-title":"Il Farmaco"},{"key":"D6SC03899A\/cit16\/1","doi-asserted-by":"crossref","first-page":"3721","DOI":"10.1021\/acs.jctc.3c00148","volume":"19","author":"Sarthak","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit17\/1","doi-asserted-by":"crossref","first-page":"14226","DOI":"10.1038\/s41598-023-40801-6","volume":"13","author":"Chan-Yao-Chong","year":"2023","journal-title":"Sci. Rep."},{"key":"D6SC03899A\/cit18\/1","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1021\/acs.jcim.0c01175","volume":"61","author":"Mu","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"D6SC03899A\/cit19\/1","doi-asserted-by":"crossref","first-page":"7148","DOI":"10.1021\/acs.jctc.0c00331","volume":"16","author":"Furini","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit20\/1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1038\/35102067","volume":"414","author":"Bern\u00e8che","year":"2001","journal-title":"Nature"},{"key":"D6SC03899A\/cit21\/1","doi-asserted-by":"crossref","first-page":"2574","DOI":"10.1021\/acs.jctc.3c00061","volume":"19","author":"Lam","year":"2023","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit22\/1","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1146\/annurev.bi.65.070196.002541","volume":"65","author":"Gray","year":"1996","journal-title":"Annu. Rev. Biochem."},{"key":"D6SC03899A\/cit23\/1","doi-asserted-by":"crossref","first-page":"2554","DOI":"10.1096\/fasebj.5.11.1868979","volume":"5","author":"Farver","year":"1991","journal-title":"Faseb. J."},{"key":"D6SC03899A\/cit24\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1146\/annurev-biochem-010909-095056","volume":"79","author":"Klug","year":"2010","journal-title":"Annu. Rev. Biochem."},{"key":"D6SC03899A\/cit25\/1","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1039\/D3CB00052D","volume":"4","author":"Yoo","year":"2023","journal-title":"RSC Chem. Biol."},{"key":"D6SC03899A\/cit26\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0163-7258(96)00198-2","volume":"74","author":"Lindskog","year":"1997","journal-title":"Pharmacol. Ther."},{"key":"D6SC03899A\/cit27\/1","doi-asserted-by":"crossref","first-page":"7692","DOI":"10.1021\/acs.chemrev.2c00888","volume":"123","author":"Docherty","year":"2023","journal-title":"Chem. Rev."},{"key":"D6SC03899A\/cit28\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1126\/science.1085049","volume":"300","author":"Finney","year":"2003","journal-title":"Science"},{"key":"D6SC03899A\/cit29\/1","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1038\/s42004-020-00341-w","volume":"3","author":"Crans","year":"2020","journal-title":"Commun. Chem."},{"key":"D6SC03899A\/cit30\/1","doi-asserted-by":"crossref","first-page":"3659","DOI":"10.1021\/cr400327t","volume":"114","author":"Solomon","year":"2014","journal-title":"Chem. Rev."},{"key":"D6SC03899A\/cit31\/1","doi-asserted-by":"crossref","first-page":"R421","DOI":"10.1016\/j.cub.2021.03.054","volume":"31","author":"Tsang","year":"2021","journal-title":"Curr. Biol."},{"key":"D6SC03899A\/cit32\/1","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1038\/s41467-019-14251-6","volume":"11","author":"Welborn","year":"2020","journal-title":"Nat. Commun."},{"key":"D6SC03899A\/cit33\/1","doi-asserted-by":"crossref","first-page":"207","DOI":"10.1016\/S0166-2236(03)00067-5","volume":"26","author":"Bush","year":"2003","journal-title":"Trends Neurosci."},{"key":"D6SC03899A\/cit34\/1","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1039\/C5MT00149H","volume":"7","author":"Denoyer","year":"2015","journal-title":"Metallomics"},{"key":"D6SC03899A\/cit35\/1","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1002\/prot.340230104","volume":"23","author":"Stote","year":"1995","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"D6SC03899A\/cit36\/1","doi-asserted-by":"crossref","first-page":"9020","DOI":"10.1021\/jp8001614","volume":"112","author":"Joung","year":"2008","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit37\/1","doi-asserted-by":"crossref","first-page":"2059","DOI":"10.1021\/ct100091j","volume":"6","author":"Wu","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit38\/1","doi-asserted-by":"crossref","first-page":"1367","DOI":"10.1021\/acs.jpcb.2c07237","volume":"127","author":"Wait","year":"2023","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit39\/1","doi-asserted-by":"crossref","first-page":"161733","DOI":"10.1063\/1.4985921","volume":"147","author":"Jing","year":"2017","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit40\/1","doi-asserted-by":"crossref","first-page":"1852","DOI":"10.1021\/ct900454q","volume":"6","author":"Lin","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit41\/1","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1002\/jcc.10084","volume":"23","author":"Comba","year":"2002","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit42\/1","doi-asserted-by":"crossref","first-page":"2575","DOI":"10.1021\/acs.jcim.5b00286","volume":"55","author":"Jiang","year":"2015","journal-title":"J. Chem. Inf. Model."},{"key":"D6SC03899A\/cit43\/1","doi-asserted-by":"crossref","first-page":"4351","DOI":"10.1021\/jp501737x","volume":"118","author":"Duarte","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit44\/1","doi-asserted-by":"crossref","first-page":"9518","DOI":"10.1021\/ic8011052","volume":"47","author":"Bentz","year":"2008","journal-title":"Inorg. Chem."},{"key":"D6SC03899A\/cit45\/1","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1039\/b008720n","author":"Deeth","year":"2001","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"D6SC03899A\/cit46\/1","doi-asserted-by":"crossref","first-page":"2551","DOI":"10.1039\/b604290b","author":"Deeth","year":"2006","journal-title":"Chem. Commun."},{"key":"D6SC03899A\/cit47\/1","doi-asserted-by":"crossref","first-page":"4492","DOI":"10.1021\/ic062399j","volume":"46","author":"Deeth","year":"2007","journal-title":"Inorg. Chem."},{"key":"D6SC03899A\/cit48\/1","doi-asserted-by":"crossref","first-page":"1963","DOI":"10.1002\/jcc.10354","volume":"24","author":"Piquemal","year":"2003","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit49\/1","doi-asserted-by":"crossref","first-page":"2733","DOI":"10.1021\/ct400146w","volume":"9","author":"Li","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit50\/1","doi-asserted-by":"crossref","first-page":"687","DOI":"10.1016\/j.jmb.2006.10.095","volume":"366","author":"Oelschlaeger","year":"2007","journal-title":"J. Mol. Biol."},{"key":"D6SC03899A\/cit51\/1","doi-asserted-by":"crossref","first-page":"9423","DOI":"10.1021\/jp510896n","volume":"119","author":"Laury","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit52\/1","doi-asserted-by":"crossref","first-page":"1261","DOI":"10.1002\/jcc.20574","volume":"28","author":"Elking","year":"2007","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit53\/1","doi-asserted-by":"crossref","first-page":"114116","DOI":"10.1063\/5.0019560","volume":"153","author":"Wei","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit54\/1","doi-asserted-by":"crossref","first-page":"2935","DOI":"10.1021\/ct1002626","volume":"6","author":"Peters","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit55\/1","doi-asserted-by":"crossref","first-page":"2452","DOI":"10.1021\/ct100725a","volume":"7","author":"Hu","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit56\/1","doi-asserted-by":"crossref","first-page":"3801","DOI":"10.1021\/acsomega.4c09177","volume":"10","author":"Golo","year":"2025","journal-title":"ACS Omega"},{"key":"D6SC03899A\/cit57\/1","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1080\/07391102.2017.1313780","volume":"36","author":"Mutter","year":"2018","journal-title":"J. Biomol. Struct. Dyn."},{"key":"D6SC03899A\/cit58\/1","doi-asserted-by":"crossref","first-page":"3192","DOI":"10.1039\/C6SC05720A","volume":"8","author":"Smith","year":"2017","journal-title":"Chem. Sci."},{"key":"D6SC03899A\/cit59\/1","doi-asserted-by":"crossref","first-page":"10142","DOI":"10.1021\/acs.chemrev.0c01111","volume":"121","author":"Unke","year":"2021","journal-title":"Chem. Rev."},{"key":"D6SC03899A\/cit60\/1","doi-asserted-by":"crossref","first-page":"4192","DOI":"10.1021\/acs.jctc.0c00121","volume":"16","author":"Devereux","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit61\/1","doi-asserted-by":"crossref","first-page":"4375","DOI":"10.1021\/acs.jctc.5c00340","volume":"21","author":"Zeng","year":"2025","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit62\/1","doi-asserted-by":"crossref","first-page":"17598","DOI":"10.1021\/jacs.4c07099","volume":"147","author":"Kov\u00e1cs","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC03899A\/cit63\/1","doi-asserted-by":"crossref","first-page":"241722","DOI":"10.1063\/1.5019779","volume":"148","author":"Sch\u00fctt","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit64\/1","doi-asserted-by":"crossref","first-page":"2261","DOI":"10.1039\/C7SC04934J","volume":"9","author":"Yao","year":"2018","journal-title":"Chem. Sci."},{"key":"D6SC03899A\/cit65\/1","doi-asserted-by":"crossref","first-page":"eaav6490","DOI":"10.1126\/sciadv.aav6490","volume":"5","author":"Zubatyuk","year":"2019","journal-title":"Sci. Adv."},{"key":"D6SC03899A\/cit66\/1","doi-asserted-by":"crossref","first-page":"3678","DOI":"10.1021\/acs.jctc.9b00181","volume":"15","author":"Unke","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit67\/1","doi-asserted-by":"crossref","first-page":"1031","DOI":"10.1038\/s42256-023-00716-3","volume":"5","author":"Deng","year":"2023","journal-title":"Nat. Mach. Intell."},{"key":"D6SC03899A\/cit68\/1","doi-asserted-by":"crossref","first-page":"241715","DOI":"10.1063\/1.5011181","volume":"148","author":"Lubbers","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit69\/1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1038\/s41524-021-00543-3","volume":"7","author":"Park","year":"2021","journal-title":"npj Comput. Mater."},{"key":"D6SC03899A\/cit70\/1","doi-asserted-by":"crossref","first-page":"12861","DOI":"10.1039\/D4SC00690A","volume":"15","author":"Takaba","year":"2024","journal-title":"Chem. Sci."},{"key":"D6SC03899A\/cit71\/1","doi-asserted-by":"crossref","first-page":"101189","DOI":"10.1016\/j.coche.2025.101189","volume":"50","author":"Toney","year":"2025","journal-title":"Curr. Opin. Chem. Eng."},{"key":"D6SC03899A\/cit72\/1","doi-asserted-by":"crossref","first-page":"48218","DOI":"10.1021\/jacs.5c17169","volume":"147","author":"Toney","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC03899A\/cit73\/1","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2025-f1hgn-v3","volume-title":"ChemRxiv","author":"Pl\u00e9","year":"2025","unstructured":"T.Pl\u00e9 ,  O.Adjoua  and  A.Benali ,  et al., A Foundation Model for Accurate Atomistic Simulations in Drug Design ,  ChemRxiv ,  2025 , preprint,  10.26434\/chemrxiv-2025-f1hgn-v3"},{"key":"D6SC03899A\/cit74\/1","doi-asserted-by":"crossref","first-page":"5438","DOI":"10.1039\/D2SC04815A","volume":"14","author":"Inizan","year":"2023","journal-title":"Chem. Sci."},{"key":"D6SC03899A\/cit75\/1","doi-asserted-by":"crossref","first-page":"23620","DOI":"10.1021\/jacs.3c07628","volume":"145","author":"Illarionov","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"D6SC03899A\/cit76\/1","doi-asserted-by":"crossref","first-page":"12661","DOI":"10.1039\/D3SC04317G","volume":"14","author":"Th\u00fcrlemann","year":"2023","journal-title":"Chem. Sci."},{"key":"D6SC03899A\/cit77\/1","doi-asserted-by":"crossref","first-page":"2381","DOI":"10.1021\/acs.jpcb.3c08166","volume":"128","author":"Wang","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit78\/1","doi-asserted-by":"crossref","first-page":"074106","DOI":"10.1063\/1.3553717","volume":"134","author":"Behler","year":"2011","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit79\/1","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.98.146401","volume":"98","author":"Behler","year":"2007","journal-title":"Phys. Rev. Lett."},{"key":"D6SC03899A\/cit80\/1","doi-asserted-by":"crossref","first-page":"2903","DOI":"10.1038\/s41467-019-10827-4","volume":"10","author":"Smith","year":"2019","journal-title":"Nat. Commun."},{"key":"D6SC03899A\/cit81\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1704.07483","volume-title":"arXiv","author":"Barron","year":"2017","unstructured":"J. T.Barron ,  Continuously Differentiable Exponential Linear Units ,  arXiv ,  2017 ,  10.48550\/arXiv.1704.07483"},{"key":"D6SC03899A\/cit82\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1412.6980","volume-title":"arXiv","author":"Kingma","year":"2014","unstructured":"D. P.Kingma  and  J.Ba ,  Adam: A Method for Stochastic Optimization ,  arXiv ,  2014 ,  10.48550\/arXiv.1412.6980"},{"key":"D6SC03899A\/cit83\/1","doi-asserted-by":"crossref","first-page":"5273","DOI":"10.1021\/acs.jctc.8b00529","volume":"14","author":"Rackers","year":"2018","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit84\/1","author":"Wang","unstructured":"Z.Wang ,  Tinker9: Next Generation of Tinker with GPU Support , See  https:\/\/github.com\/TinkerTools\/tinker9  for further details"},{"key":"D6SC03899A\/cit85\/1","doi-asserted-by":"crossref","first-page":"e70019","DOI":"10.1002\/wcms.70019","volume":"15","author":"Neese","year":"2025","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6SC03899A\/cit86\/1","doi-asserted-by":"crossref","first-page":"1740","DOI":"10.1002\/jcc.10318","volume":"24","author":"Neese","year":"2003","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit87\/1","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1016\/j.chemphys.2008.10.036","volume":"356","author":"Neese","year":"2009","journal-title":"Chem. Phys."},{"key":"D6SC03899A\/cit88\/1","doi-asserted-by":"crossref","first-page":"2325","DOI":"10.1021\/ct100199k","volume":"6","author":"Kossmann","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit89\/1","doi-asserted-by":"crossref","first-page":"104109","DOI":"10.1063\/5.0058766","volume":"155","author":"Helmich-Paris","year":"2021","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit90\/1","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1002\/jcc.26942","volume":"44","author":"Neese","year":"2023","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit91\/1","doi-asserted-by":"crossref","first-page":"024109","DOI":"10.1063\/5.0006074","volume":"153","author":"Sun","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit92\/1","doi-asserted-by":"crossref","first-page":"e1340","DOI":"10.1002\/wcms.1340","volume":"8","author":"Sun","year":"2018","journal-title":"WIREs Comput. Mol. Sci."},{"key":"D6SC03899A\/cit93\/1","doi-asserted-by":"crossref","first-page":"1664","DOI":"10.1002\/jcc.23981","volume":"36","author":"Sun","year":"2015","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit94\/1","doi-asserted-by":"crossref","first-page":"1459","DOI":"10.1021\/acs.jpca.4c05876","volume":"129","author":"Li","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"D6SC03899A\/cit95\/1","doi-asserted-by":"crossref","first-page":"2619","DOI":"10.1021\/ct9003004","volume":"5","author":"Ufimtsev","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit96\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1021\/ct300321a","volume":"9","author":"Titov","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit97\/1","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1021\/acs.jctc.5b00790","volume":"12","author":"Song","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit98\/1","doi-asserted-by":"crossref","first-page":"3131","DOI":"10.1021\/acs.jctc.5b00370","volume":"11","author":"Liu","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D6SC03899A\/cit99\/1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1039\/a907160a","volume":"2","author":"Schmid","year":"2000","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6SC03899A\/cit100\/1","author":"Wang","unstructured":"Y.Wang ,  Tinker9-NN , See  https:\/\/github.com\/prenlab\/amoeba_nn\/tree\/main  for further details"},{"key":"D6SC03899A\/cit101\/1","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1002\/jcc.10374","volume":"25","author":"Hofer","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D6SC03899A\/cit102\/1","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/S0010-8545(99)90232-1","volume":"187","author":"Helm","year":"1999","journal-title":"Coord. Chem. Rev."},{"key":"D6SC03899A\/cit103\/1","doi-asserted-by":"crossref","first-page":"212","DOI":"10.1021\/jp711542j","volume":"113","author":"Afanasiev","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"D6SC03899A\/cit104\/1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1063\/1.1701321","volume":"37","author":"Swift","year":"1962","journal-title":"J. Chem. Phys."},{"key":"D6SC03899A\/cit105\/1","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1021\/cr00019a014","volume":"93","author":"Ohtaki","year":"1993","journal-title":"Chem. Rev."},{"key":"D6SC03899A\/cit106\/1","doi-asserted-by":"crossref","first-page":"342","DOI":"10.1002\/cphc.200300972","volume":"5","author":"Schwenk","year":"2004","journal-title":"ChemPhysChem"},{"key":"D6SC03899A\/cit107\/1","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1002\/9781118892336.ch4","volume-title":"Ions in Solution and Their Solvation","author":"Marcus","year":"2015","unstructured":"Y.Marcus ,  Ion Solvation in Neat Solvents , in  Ions in Solution and Their Solvation ,  John Wiley & Sons ,  Hoboken (NJ) ,  2015 ,  pp. 107\u2013155"}],"container-title":["Chemical Science"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/SC\/article-pdf\/doi\/10.1039\/D6SC03899A\/0\/D6SC03899A.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/pubs.rsc.org\/SC\/article-pdf\/doi\/10.1039\/D6SC03899A\/0\/D6SC03899A.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T18:21:16Z","timestamp":1790792476000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/SC\/article-lookup\/doi\/10.1039\/D6SC03899A"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":107,"journal-issue":{"issue":"37","published-print":{"date-parts":[[2026,9,30]]}},"URL":"https:\/\/doi.org\/10.1039\/d6sc03899a","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D6SC03899A\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6SC03899A\/v2\/decision1","asserted-by":"object"}]},"ISSN":["2041-6520","2041-6539"],"issn-type":[{"value":"2041-6520","type":"print"},{"value":"2041-6539","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}