{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T14:51:53Z","timestamp":1791903113692,"version":"4.3.4"},"reference-count":122,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2027,10,13]],"date-time":"2027-10-13T00:00:00Z","timestamp":1823385600000},"content-version":"am","delay-in-days":650,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22503106"],"award-info":[{"award-number":["22503106"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["92361302"],"award-info":[{"award-number":["92361302"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004479","name":"Natural Science Foundation of Jiangxi Province","doi-asserted-by":"publisher","award":["20252BAC200032"],"award-info":[{"award-number":["20252BAC200032"]}],"id":[{"id":"10.13039\/501100004479","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>In this work, we present BHSMS, a novel package developed for searching the most stable structure of clusters based on the improved basin hopping algorithm. A detailed overview of the BHSMS codes and applications are presented in this article.<\/jats:p>","DOI":"10.1039\/d6cp00638h","type":"journal-article","created":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T14:30:47Z","timestamp":1791901847000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["BHSMS: a new software for searching the most stable structure of clusters based on the improved basin hopping algorithm"],"prefix":"10.1039","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2055-6327","authenticated-orcid":false,"given":"Yang-Yang","family":"Zhang","sequence":"first","affiliation":[{"name":"Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou, 341000 Jiangxi, China"},{"name":"School of Rare Earths, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Cheng","sequence":"additional","affiliation":[{"name":"Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou, 341000 Jiangxi, China"},{"name":"School of Rare Earths, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shu-Wen","family":"Zhang","sequence":"additional","affiliation":[{"name":"Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou, 341000 Jiangxi, China"},{"name":"School of Rare Earths, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin-Yu","family":"Dai","sequence":"additional","affiliation":[{"name":"Fundamental Science Center of Rare Earths, Ganjiang Innovation Academy, Chinese Academy of Sciences, Ganzhou, 341000 Jiangxi, China"},{"name":"School of Rare Earths, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP00638H\/cit1\/1","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1038\/318162a0","volume":"318","author":"Kroto","year":"1985","journal-title":"Nature"},{"key":"D6CP00638H\/cit2\/1","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1126\/science.1079879","volume":"299","author":"Li","year":"2003","journal-title":"Science"},{"key":"D6CP00638H\/cit3\/1","doi-asserted-by":"crossref","first-page":"3113","DOI":"10.1038\/ncomms4113","volume":"5","author":"Piazza","year":"2014","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit4\/1","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1038\/nchem.2491","volume":"8","author":"Feng","year":"2016","journal-title":"Nat. Chem."},{"key":"D6CP00638H\/cit5\/1","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1038\/nchem.1999","volume":"6","author":"Zhai","year":"2014","journal-title":"Nat. Chem."},{"key":"D6CP00638H\/cit6\/1","doi-asserted-by":"crossref","first-page":"0071","DOI":"10.1038\/s41570-017-0071","volume":"1","author":"Li","year":"2017","journal-title":"Nat. Rev. Chem."},{"key":"D6CP00638H\/cit7\/1","doi-asserted-by":"crossref","first-page":"5449","DOI":"10.1038\/s41467-020-19226-6","volume":"11","author":"Li","year":"2020","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit8\/1","doi-asserted-by":"crossref","first-page":"3407","DOI":"10.1007\/s12274-017-1553-z","volume":"10","author":"Zhao","year":"2017","journal-title":"Nano Res."},{"key":"D6CP00638H\/cit9\/1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1016\/j.comptc.2016.12.028","volume":"1107","author":"Chen","year":"2017","journal-title":"Comput. Theor. Chem."},{"key":"D6CP00638H\/cit10\/1","doi-asserted-by":"crossref","first-page":"1105","DOI":"10.1002\/jcc.25649","volume":"40","author":"Chen","year":"2019","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit11\/1","doi-asserted-by":"crossref","first-page":"5111","DOI":"10.1021\/jp970984n","volume":"101","author":"Wales","year":"1997","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00638H\/cit12\/1","doi-asserted-by":"crossref","first-page":"1368","DOI":"10.1126\/science.285.5432.1368","volume":"285","author":"Wales","year":"1999","journal-title":"Science"},{"key":"D6CP00638H\/cit13\/1","doi-asserted-by":"crossref","first-page":"214102","DOI":"10.1063\/1.4878944","volume":"140","author":"Schaefer","year":"2014","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit14\/1","doi-asserted-by":"crossref","first-page":"9911","DOI":"10.1063\/1.1724816","volume":"120","author":"Goedecker","year":"2004","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit15\/1","doi-asserted-by":"crossref","first-page":"224104","DOI":"10.1063\/1.3512900","volume":"133","author":"Amsler","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit16\/1","doi-asserted-by":"crossref","first-page":"4193","DOI":"10.1039\/b305686d","author":"Johnston","year":"2003","journal-title":"Dalton Trans."},{"key":"D6CP00638H\/cit17\/1","doi-asserted-by":"crossref","first-page":"204701","DOI":"10.1063\/1.4829640","volume":"139","author":"Vilhelmsen","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit18\/1","doi-asserted-by":"crossref","first-page":"044711","DOI":"10.1063\/1.4886337","volume":"141","author":"Vilhelmsen","year":"2014","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit19\/1","doi-asserted-by":"crossref","first-page":"1486","DOI":"10.1021\/acs.jctc.6b01119","volume":"13","author":"J\u00f8rgensen","year":"2017","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit20\/1","doi-asserted-by":"crossref","first-page":"9973","DOI":"10.1021\/j100141a013","volume":"97","author":"Hartke","year":"1993","journal-title":"J. Phys. Chem."},{"key":"D6CP00638H\/cit21\/1","doi-asserted-by":"crossref","first-page":"566","DOI":"10.1021\/ct050093g","volume":"1","author":"Alexandrova","year":"2005","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit22\/1","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1016\/j.cplett.2009.11.059","volume":"485","author":"Marques","year":"2010","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit23\/1","doi-asserted-by":"crossref","first-page":"244704","DOI":"10.1063\/1.2210932","volume":"124","author":"Oganov","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit24\/1","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/j.cplett.2003.08.129","volume":"381","author":"Maeda","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit25\/1","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1016\/j.cplett.2008.06.003","volume":"460","author":"Maeda","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit26\/1","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/j.cplett.2003.12.030","volume":"384","author":"Ohno","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit27\/1","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/j.cplett.2007.09.002","volume":"447","author":"Watanabe","year":"2007","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit28\/1","doi-asserted-by":"crossref","first-page":"380","DOI":"10.1021\/ct200829p","volume":"8","author":"Maeda","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit29\/1","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1002\/jcc.23481","volume":"35","author":"Maeda","year":"2014","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit30\/1","doi-asserted-by":"crossref","first-page":"3683","DOI":"10.1039\/c3cp44063j","volume":"15","author":"Maeda","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00638H\/cit31\/1","doi-asserted-by":"crossref","first-page":"6327","DOI":"10.1039\/C7SC01459G","volume":"8","author":"Huang","year":"2017","journal-title":"Chem. Sci."},{"key":"D6CP00638H\/cit32\/1","doi-asserted-by":"crossref","first-page":"1838","DOI":"10.1021\/ct301010b","volume":"9","author":"Shang","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit33\/1","doi-asserted-by":"crossref","first-page":"3252","DOI":"10.1021\/ct400238j","volume":"9","author":"Zhang","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit34\/1","doi-asserted-by":"crossref","first-page":"5745","DOI":"10.1021\/ct4008475","volume":"9","author":"Zhang","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit35\/1","doi-asserted-by":"crossref","first-page":"17845","DOI":"10.1039\/C4CP01485E","volume":"16","author":"Shang","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00638H\/cit36\/1","doi-asserted-by":"crossref","first-page":"2757","DOI":"10.1039\/C4CP04456H","volume":"17","author":"Zhang","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00638H\/cit37\/1","doi-asserted-by":"crossref","first-page":"406","DOI":"10.1016\/j.commatsci.2015.09.037","volume":"112","author":"Wang","year":"2016","journal-title":"Comput. Mater. Sci."},{"key":"D6CP00638H\/cit38\/1","doi-asserted-by":"crossref","first-page":"2063","DOI":"10.1016\/j.cpc.2012.05.008","volume":"183","author":"Wang","year":"2012","journal-title":"Comput. Phys. Commun."},{"key":"D6CP00638H\/cit39\/1","first-page":"203203","volume":"27","author":"Wang","year":"2015","journal-title":"J. Phys.: Condens. Matter"},{"key":"D6CP00638H\/cit40\/1","doi-asserted-by":"crossref","first-page":"16285","DOI":"10.1021\/ja2072753","volume":"133","author":"Luo","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00638H\/cit41\/1","doi-asserted-by":"crossref","first-page":"084104","DOI":"10.1063\/1.4746757","volume":"137","author":"Lv","year":"2012","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit42\/1","doi-asserted-by":"crossref","first-page":"20111","DOI":"10.1021\/acs.jpcc.5b05035","volume":"119","author":"Gao","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"D6CP00638H\/cit43\/1","doi-asserted-by":"crossref","first-page":"094116","DOI":"10.1103\/PhysRevB.82.094116","volume":"82","author":"Wang","year":"2010","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"key":"D6CP00638H\/cit44\/1","doi-asserted-by":"crossref","first-page":"405","DOI":"10.1016\/0009-2614(87)87091-4","volume":"133","author":"Wille","year":"1987","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit45\/1","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1016\/0166-1280(88)80133-7","volume":"179","author":"Li","year":"1988","journal-title":"J. Mol. Struct. THEOCHEM"},{"issue":"107","key":"D6CP00638H\/cit46\/1","doi-asserted-by":"crossref","first-page":"2220","DOI":"10.1002\/qua.21322","author":"Bera","year":"2007","journal-title":"Int. J. Quantum Chem."},{"key":"D6CP00638H\/cit47\/1","doi-asserted-by":"crossref","first-page":"2385","DOI":"10.1021\/acs.jctc.5b00065","volume":"11","author":"Zhai","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit48\/1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1002\/jcc.21026","volume":"30","author":"Addicoat","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit49\/1","doi-asserted-by":"crossref","first-page":"3003","DOI":"10.1039\/C5CP06313B","volume":"18","author":"Zhang","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00638H\/cit50\/1","doi-asserted-by":"crossref","first-page":"24173","DOI":"10.1039\/C5CP04060D","volume":"17","author":"Zhang","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP00638H\/cit51\/1","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1016\/j.ipl.2011.06.002","volume":"111","author":"Gao","year":"2011","journal-title":"Inf. Process. Lett."},{"key":"D6CP00638H\/cit52\/1","doi-asserted-by":"crossref","first-page":"103479","DOI":"10.1016\/j.engappai.2020.103479","volume":"90","author":"Bilal","year":"2020","journal-title":"Eng. Appl. Artif. Intell."},{"key":"D6CP00638H\/cit53\/1","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.susc.2004.11.047","volume":"584","author":"Polak","year":"2005","journal-title":"Surf. Sci."},{"key":"D6CP00638H\/cit54\/1","doi-asserted-by":"crossref","first-page":"154303","DOI":"10.1063\/1.2352755","volume":"125","author":"Bulusu","year":"2006","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit55\/1","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1021\/acs.jctc.8b00772","volume":"15","author":"Ya\u00f1ez","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit56\/1","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1002\/jcc.23235","volume":"34","author":"Chen","year":"2013","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit57\/1","doi-asserted-by":"crossref","first-page":"3947","DOI":"10.1021\/acs.jctc.9b01107","volume":"16","author":"Zhang","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit58\/1","doi-asserted-by":"crossref","first-page":"336","DOI":"10.1016\/j.cplett.2016.12.051","volume":"683","author":"Luo","year":"2017","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit59\/1","doi-asserted-by":"crossref","first-page":"064307","DOI":"10.1063\/1.4941380","volume":"144","author":"Wang","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit60\/1","doi-asserted-by":"crossref","first-page":"5540","DOI":"10.1002\/anie.201402488","volume":"53","author":"Li","year":"2014","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6CP00638H\/cit61\/1","doi-asserted-by":"crossref","first-page":"12257","DOI":"10.1021\/ja507235s","volume":"136","author":"Li","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D6CP00638H\/cit62\/1","doi-asserted-by":"crossref","first-page":"23286","DOI":"10.1039\/C9NR09522E","volume":"11","author":"Bai","year":"2019","journal-title":"Nanoscale"},{"key":"D6CP00638H\/cit63\/1","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1063\/1674-0068\/cjcp1903050","volume":"32","author":"Li","year":"2019","journal-title":"Chin. J. Chem. Phys."},{"key":"D6CP00638H\/cit64\/1","doi-asserted-by":"crossref","first-page":"7358","DOI":"10.1002\/anie.201601548","volume":"55","author":"Li","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6CP00638H\/cit65\/1","doi-asserted-by":"crossref","first-page":"154310","DOI":"10.1063\/1.4946796","volume":"144","author":"Jian","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit66\/1","doi-asserted-by":"crossref","first-page":"7020","DOI":"10.1039\/C6SC02623K","volume":"7","author":"Jian","year":"2016","journal-title":"Chem. Sci."},{"key":"D6CP00638H\/cit67\/1","doi-asserted-by":"crossref","first-page":"1587","DOI":"10.1039\/C6CC09570D","volume":"53","author":"Li","year":"2017","journal-title":"Chem. Commun."},{"key":"D6CP00638H\/cit68\/1","doi-asserted-by":"crossref","first-page":"411","DOI":"10.1021\/acs.inorgchem.8b02572","volume":"58","author":"Chen","year":"2019","journal-title":"Inorg. Chem."},{"key":"D6CP00638H\/cit69\/1","doi-asserted-by":"crossref","first-page":"6916","DOI":"10.1002\/anie.201703111","volume":"56","author":"Chen","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"D6CP00638H\/cit70\/1","doi-asserted-by":"crossref","first-page":"5317","DOI":"10.1021\/acs.jpca.9b03942","volume":"123","author":"Chen","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00638H\/cit71\/1","doi-asserted-by":"crossref","first-page":"6467","DOI":"10.1038\/s41467-021-26785-9","volume":"12","author":"Li","year":"2021","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit72\/1","doi-asserted-by":"crossref","first-page":"2534","DOI":"10.1039\/C8SC05443F","volume":"10","author":"Chen","year":"2019","journal-title":"Chem. Sci."},{"key":"D6CP00638H\/cit73\/1","first-page":"E6972","volume":"115","author":"Li","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D6CP00638H\/cit74\/1","doi-asserted-by":"crossref","first-page":"2622","DOI":"10.1021\/acs.jpca.1c01149","volume":"125","author":"Jiang","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00638H\/cit75\/1","doi-asserted-by":"crossref","first-page":"7864","DOI":"10.1039\/C9CC03807H","volume":"55","author":"Chen","year":"2019","journal-title":"Chem. Commun."},{"key":"D6CP00638H\/cit76\/1","doi-asserted-by":"crossref","first-page":"2766","DOI":"10.1038\/s41467-020-16532-x","volume":"11","author":"Chen","year":"2020","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit77\/1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/j.cplett.2015.11.049","volume":"644","author":"Hu","year":"2016","journal-title":"Chem. Phys. Lett."},{"key":"D6CP00638H\/cit78\/1","doi-asserted-by":"crossref","first-page":"4606","DOI":"10.1021\/acs.jpca.1c02954","volume":"125","author":"Kulichenko","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D6CP00638H\/cit79\/1","doi-asserted-by":"crossref","first-page":"15423","DOI":"10.1073\/pnas.2000601117","volume":"117","author":"Zhang","year":"2020","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D6CP00638H\/cit80\/1","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1524\/zkri.2006.221.1.15","volume":"221","author":"Aroyo","year":"2006","journal-title":"Z. Kristallogr. \u2013 Cryst. Mater."},{"key":"D6CP00638H\/cit81\/1","first-page":"183","volume":"43","author":"Aroyo","year":"2011","journal-title":"Chem. Commun."},{"key":"D6CP00638H\/cit82\/1","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1107\/S0108767305040286","volume":"62","author":"Aroyo","year":"2006","journal-title":"Acta Crystallogr., Sect. A:Found. Crystallogr."},{"key":"D6CP00638H\/cit83\/1","doi-asserted-by":"crossref","first-page":"114509","DOI":"10.1063\/1.3364110","volume":"132","author":"Faro","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit84\/1","doi-asserted-by":"crossref","first-page":"1352","DOI":"10.1038\/1801352a0","volume":"180","author":"Slater","year":"1957","journal-title":"Nature"},{"key":"D6CP00638H\/cit85\/1","doi-asserted-by":"crossref","first-page":"024115","DOI":"10.1103\/PhysRevB.85.024115","volume":"85","author":"Pyykk\u00f6","year":"2012","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"key":"D6CP00638H\/cit86\/1","doi-asserted-by":"crossref","first-page":"186","DOI":"10.1002\/chem.200800987","volume":"15","author":"Pyykk\u00f6","year":"2009","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6CP00638H\/cit87\/1","doi-asserted-by":"crossref","first-page":"12770","DOI":"10.1002\/chem.200901472","volume":"15","author":"Pyykk\u00f6","year":"2009","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6CP00638H\/cit88\/1","doi-asserted-by":"crossref","first-page":"3511","DOI":"10.1002\/chem.200401299","volume":"11","author":"Pyykk\u00f6","year":"2005","journal-title":"Chem. \u2013 Eur. J."},{"key":"D6CP00638H\/cit89\/1","doi-asserted-by":"crossref","first-page":"1711","DOI":"10.1002\/jcc.20681","volume":"28","author":"Ballester","year":"2007","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit90\/1","doi-asserted-by":"crossref","first-page":"836","DOI":"10.1016\/j.jmgm.2009.01.001","volume":"27","author":"Ballester","year":"2009","journal-title":"J. Mol. Graphics Modell."},{"key":"D6CP00638H\/cit91\/1","doi-asserted-by":"crossref","first-page":"1675","DOI":"10.3389\/fphar.2019.01675","volume":"10","author":"Bonanno","year":"2020","journal-title":"Front. Pharmacol."},{"key":"D6CP00638H\/cit92\/1","doi-asserted-by":"crossref","first-page":"085504","DOI":"10.1103\/PhysRevLett.107.085504","volume":"107","author":"Pietrucci","year":"2011","journal-title":"Phys. Rev. Lett."},{"key":"D6CP00638H\/cit93\/1","doi-asserted-by":"crossref","first-page":"6331","DOI":"10.1038\/ncomms7331","volume":"6","author":"Cui","year":"2015","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit94\/1","volume-title":"Gaussian 16, Revision A","author":"Frisch","year":"2016","unstructured":"M. J.Frisch ,  G. W.Trucks ,  H. B.Schlegel ,  G. E.Scuseria ,  M. A.Robb ,  J. R.Cheeseman ,  G.Scalmani ,  V.Barone ,  G. A.Petersson ,  H.Nakatsuji ,  X.Li ,  M.Caricato ,  A. V.Marenich ,  J.Bloino ,  B. G.Janesko ,  R.Gomperts ,  B.Mennucci ,  H. P.Hratchian ,  J. V.Ortiz ,  A. F.Izmaylov ,  J. L.Sonnenberg ,  D.Williams-Young ,  F.Ding ,  F.Lipparini ,  F.Egidi ,  J.Goings ,  B.Peng ,  A.Petrone ,  T.Henderson ,  D.Ranasinghe ,  V. G.Zakrzewski ,  J.Gao ,  N.Rega ,  G.Zheng ,  W.Liang ,  M.Hada ,  M.Ehara ,  K.Toyota ,  R.Fukuda ,  J.Hasegawa ,  M.Ishida ,  T.Nakajima ,  Y.Honda ,  O.Kitao ,  H.Nakai ,  T.Vreven ,  K.Throssell ,  J. A.Montgomery, Jr. ,  J. E.Peralta ,  F.Ogliaro ,  M. J.Bearpark ,  J. J.Heyd ,  E. N.Brothers ,  K. N.Kudin ,  V. N.Staroverov ,  T. A.Keith ,  R.Kobayashi ,  J.Normand ,  K.Raghavachari ,  A. P.Rendell ,  J. C.Burant ,  S. S.Iyengar ,  J.Tomasi ,  M.Cossi ,  J. M.Millam ,  M.Klene ,  C.Adamo ,  R.Cammi ,  J. W.Ochterski ,  R. L.Martin ,  K.Morokuma ,  O.Farkas ,  J. B.Foresman , and  D. J.Fox ,  Gaussian 16, Revision A ,  Gaussian, Inc. ,  Wallingford CT ,  2016 , vol. 3"},{"key":"D6CP00638H\/cit95\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1002\/jcc.1056","volume":"22","author":"te Velde","year":"2001","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit96\/1","first-page":"73","volume":"2","author":"Neese","year":"2012","journal-title":"Wiley Interdiscip. Rev.:Comput. Mol. Sci."},{"key":"D6CP00638H\/cit97\/1","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1021\/acs.jctc.8b01176","volume":"15","author":"Bannwarth","year":"2019","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"D6CP00638H\/cit98\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF00128336","volume":"4","author":"Stewart","year":"1990","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D6CP00638H\/cit99\/1","doi-asserted-by":"crossref","first-page":"1545","DOI":"10.1002\/jcc.21287","volume":"30","author":"Brooks","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D6CP00638H\/cit100\/1","doi-asserted-by":"crossref","first-page":"184102","DOI":"10.1063\/5.0004997","volume":"152","author":"Apr\u00e0","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit101\/1","doi-asserted-by":"crossref","first-page":"184108","DOI":"10.1063\/5.0006002","volume":"152","author":"Smith","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit102\/1","first-page":"e1340","volume":"8","author":"Sun","year":"2018","journal-title":"Wiley Interdiscip. Rev.:Comput. Mol. Sci."},{"key":"D6CP00638H\/cit103\/1","doi-asserted-by":"crossref","first-page":"124101","DOI":"10.1063\/1.5143190","volume":"152","author":"Hourahine","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit104\/1","doi-asserted-by":"crossref","first-page":"194103","DOI":"10.1063\/5.0007045","volume":"152","author":"K\u00fchne","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit105\/1","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"D6CP00638H\/cit106\/1","doi-asserted-by":"crossref","first-page":"851","DOI":"10.1021\/acs.jpclett.9b03683","volume":"11","author":"Zhang","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"D6CP00638H\/cit107\/1","doi-asserted-by":"crossref","first-page":"100748","DOI":"10.1016\/j.xcrp.2022.100748","volume":"3","author":"Zhang","year":"2022","journal-title":"Cell Rep. Phys. Sci."},{"key":"D6CP00638H\/cit108\/1","doi-asserted-by":"crossref","first-page":"014301","DOI":"10.1063\/5.0131217","volume":"158","author":"Zheng","year":"2023","journal-title":"J. Chem. Phys."},{"issue":"1","key":"D6CP00638H\/cit109\/1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1103\/PhysRev.34.57","volume":"34","author":"Morse","year":"1929","journal-title":"Phys. Rev."},{"issue":"4","key":"D6CP00638H\/cit110\/1","doi-asserted-by":"crossref","first-page":"2571","DOI":"10.1063\/1.463096","volume":"97","author":"Sch\u00e4fer","year":"1992","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit111\/1","doi-asserted-by":"crossref","first-page":"e70450","DOI":"10.1002\/sstr.70450","volume":"7","author":"Krupka","year":"2026","journal-title":"Small Struct."},{"key":"D6CP00638H\/cit112\/1","doi-asserted-by":"crossref","first-page":"114108","DOI":"10.1063\/1.3086717","volume":"130","author":"Neese","year":"2009","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit113\/1","doi-asserted-by":"crossref","first-page":"064103","DOI":"10.1063\/1.3173827","volume":"131","author":"Neese","year":"2009","journal-title":"J. Chem. Phys."},{"issue":"35","key":"D6CP00638H\/cit114\/1","doi-asserted-by":"crossref","first-page":"21933","DOI":"10.1039\/C7RA01610G","volume":"7","author":"Dmytruk","year":"2017","journal-title":"RSC Adv."},{"issue":"11","key":"D6CP00638H\/cit115\/1","doi-asserted-by":"crossref","first-page":"3055","DOI":"10.1021\/acs.jpclett.4c00210","volume":"15","author":"Zhang","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"issue":"1","key":"D6CP00638H\/cit116\/1","doi-asserted-by":"crossref","first-page":"11517","DOI":"10.1038\/s41467-025-66717-5","volume":"16","author":"Wang","year":"2025","journal-title":"Nat. Commun."},{"key":"D6CP00638H\/cit117\/1","doi-asserted-by":"crossref","first-page":"134101","DOI":"10.1063\/1.4821834","volume":"139","author":"Riplinger","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit118\/1","doi-asserted-by":"crossref","first-page":"011101","DOI":"10.1063\/1.5011798","volume":"148","author":"Guo","year":"2018","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit119\/1","doi-asserted-by":"crossref","first-page":"144112","DOI":"10.1063\/1.2905808","volume":"128","author":"He\u00dfelmann","year":"2008","journal-title":"J. Chem. Phys."},{"issue":"1","key":"D6CP00638H\/cit120\/1","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1021\/ct9005882","volume":"6","author":"Piton\u00e1k","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"D6CP00638H\/cit121\/1","doi-asserted-by":"crossref","first-page":"102804","DOI":"10.1063\/1.4919397","volume":"143","author":"de Lara-Castells","year":"2015","journal-title":"J. Chem. Phys."},{"key":"D6CP00638H\/cit122\/1","doi-asserted-by":"crossref","first-page":"31348","DOI":"10.1039\/D4RA05401F","volume":"14","author":"Krupka","year":"2024","journal-title":"RSC Adv."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP00638H\/0\/D6CP00638H.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T14:31:00Z","timestamp":1791901860000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP00638H"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":122,"URL":"https:\/\/doi.org\/10.1039\/d6cp00638h","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}