{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T03:33:40Z","timestamp":1790912020740,"version":"4.1.0"},"reference-count":43,"publisher":"American Chemical Society (ACS)","issue":"16","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2009,4,23]]},"DOI":"10.1021\/jp901922j","type":"journal-article","created":{"date-parts":[[2009,3,30]],"date-time":"2009-03-30T20:19:45Z","timestamp":1238444385000},"page":"5545-5548","source":"Crossref","is-referenced-by-count":13,"title":["Influence of Solute\u2212Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM\/MM Broken-Symmetry DFT Study"],"prefix":"10.1021","volume":"113","author":[{"given":"Md. Ehesan","family":"Ali","sequence":"first","affiliation":[{"name":"Department of Physics and Materials Science, Uppsala University, Box 530, SE-75121 Uppsala, Sweden, and Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai 400076, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peter M.","family":"Oppeneer","sequence":"additional","affiliation":[{"name":"Department of Physics and Materials Science, Uppsala University, Box 530, SE-75121 Uppsala, Sweden, and Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai 400076, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sambhu N.","family":"Datta","sequence":"additional","affiliation":[{"name":"Department of Physics and Materials Science, Uppsala University, Box 530, SE-75121 Uppsala, Sweden, and Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai 400076, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2009,3,30]]},"reference":[{"key":"ref1\/cit1a","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1016\/0009-2614(91)90198-I","volume":"186","author":"Tamura M.","year":"1991","journal-title":"Chem. Phys. Lett."},{"key":"ref1\/cit1b","doi-asserted-by":"crossref","first-page":"8906","DOI":"10.1103\/PhysRevB.46.8906","volume":"46","author":"Nakazawa Y.","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref1\/cit1c","volume-title":"Molecular Magnetism, New Magnetic Materials","author":"Itoh K.","year":"2000"},{"key":"ref1\/cit1d","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1021\/cr00028a002","volume":"94","author":"Rajca A.","year":"1994","journal-title":"Chem. Rev."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"2455","DOI":"10.1158\/1078-0432.CCR-05-2747","volume":"12","author":"Matsumoto K.","year":"2006","journal-title":"Clin. Cancer Res."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"3667","DOI":"10.1021\/jo00276a031","volume":"54","author":"Sosnovsky G.","year":"1989","journal-title":"J. Org. Chem."},{"key":"ref4\/cit4a","doi-asserted-by":"crossref","first-page":"632","DOI":"10.1039\/b110766f","author":"Marx L.","year":"2002","journal-title":"Chem. Commun."},{"key":"ref4\/cit4b","doi-asserted-by":"crossref","first-page":"1715","DOI":"10.1002\/1521-3935(200207)203:10\/11<1715::AID-MACP1715>3.0.CO;2-N","volume":"203","author":"Huang W.","year":"2002","journal-title":"Macromol. Chem. Phys."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"5047","DOI":"10.1039\/b508094k","author":"Spagnol G.","year":"2005","journal-title":"Chem. Commun."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"10159","DOI":"10.1021\/ja0712017","volume":"129","author":"Rajca A.","year":"2007","journal-title":"J. Am. Chem. Soc."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"10831","DOI":"10.1021\/ja9709785","volume":"119","author":"Barone V.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2776","DOI":"10.1021\/jp057083w","volume":"110","author":"Ali Md. E.","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"ref9\/cit9","volume-title":"Magnetic Properties of Organic Materials","author":"Lahti P. M.","year":"1999"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/0301-0104(86)80192-6","volume":"109","author":"Noodleman L.","year":"1986","journal-title":"Chem. Phys."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"5022","DOI":"10.1021\/ic961448x","volume":"36","author":"Bencini A.","year":"1997","journal-title":"Inorg. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1391","DOI":"10.1002\/(SICI)1096-987X(199910)20:13<1391::AID-JCC6>3.0.CO;2-J","volume":"20","author":"Ruiz E.","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ref13\/cit13a","doi-asserted-by":"crossref","first-page":"1539","DOI":"10.1103\/PhysRevLett.79.1539","volume":"79","author":"Martin R. L.","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"ref13\/cit13b","doi-asserted-by":"crossref","first-page":"1645","DOI":"10.1039\/b515732c","volume":"8","author":"de Moreira P. R. I.","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1016\/0009-2614(88)80378-6","volume":"149","author":"Yamaguchi K.","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"ref15\/cit15a","doi-asserted-by":"crossref","first-page":"20725","DOI":"10.1073\/pnas.0706740104","volume":"104","author":"Schreiner E.","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref15\/cit15b","doi-asserted-by":"crossref","first-page":"1174","DOI":"10.1021\/ct800089x","volume":"4","author":"Nair N. N.","year":"2008","journal-title":"J. Chem. Theory Comput."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"144","DOI":"10.1021\/ct800361x","volume":"5","author":"Bencini A.","year":"2009","journal-title":"J. Chem. Theory Comput."},{"key":"ref17\/cit17a","doi-asserted-by":"crossref","first-page":"19357","DOI":"10.1021\/jp962071j","volume":"100","author":"Svensson M.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref17\/cit17b","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0166-1280(98)00475-8","volume":"461","author":"Dapprich S.","year":"1999","journal-title":"THEOCHEM"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1998","journal-title":"Phys. Rev. B"},{"key":"ref20\/cit20","volume-title":"Gaussian 03","author":"Frisch M. J.","year":"2004"},{"key":"ref21\/cit21a","doi-asserted-by":"crossref","first-page":"764","DOI":"10.1021\/ct7000057","volume":"3","author":"de Moreira P. R. I.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref21\/cit21b","doi-asserted-by":"crossref","first-page":"074102","DOI":"10.1063\/1.1999631","volume":"123","author":"Ruiz E.","year":"2005","journal-title":"J. Chem. Phys."},{"key":"ref21\/cit21c","doi-asserted-by":"crossref","first-page":"10486","DOI":"10.1063\/1.1290008","volume":"113","author":"Mitani M.","year":"2000","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22a","doi-asserted-by":"crossref","first-page":"3637","DOI":"10.1063\/1.455822","volume":"90","author":"Bofill J. M.","year":"1989","journal-title":"J. Chem. Phys."},{"key":"ref22\/cit22b","doi-asserted-by":"crossref","first-page":"132414","DOI":"10.1103\/PhysRevB.70.132414","volume":"70","author":"Illas F.","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref23\/cit23a","doi-asserted-by":"crossref","first-page":"194101","DOI":"10.1063\/1.2370993","volume":"125","author":"Zhao Y.","year":"2006","journal-title":"J. Chem. Phys."},{"key":"ref23\/cit23b","doi-asserted-by":"crossref","first-page":"2011","DOI":"10.1021\/ct7001418","volume":"3","author":"Marenich A. V.","year":"2007","journal-title":"J. Chem. Theory Comput."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"114103","DOI":"10.1063\/1.2838987","volume":"128","author":"Valero R.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"336","DOI":"10.1016\/j.cplett.2008.05.073","volume":"460","author":"Ruiz E.","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"ref26\/cit26a","doi-asserted-by":"crossref","first-page":"1396","DOI":"10.1103\/PhysRevLett.78.1396","volume":"78","author":"Perdew J. P.","year":"1997","journal-title":"Phys. Rev. Lett."},{"key":"ref26\/cit26b","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew J. P.","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref26\/cit26c","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1080\/00268970010018431","volume":"99","author":"Handy N. C.","year":"2001","journal-title":"Mol. Phys."},{"key":"ref26\/cit26d","doi-asserted-by":"crossref","first-page":"146401","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"Tao J. M.","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"ref26\/cit26e","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1063\/1.476577","volume":"109","author":"Van Voorhis T.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26f","doi-asserted-by":"crossref","first-page":"6264","DOI":"10.1063\/1.477267","volume":"109","author":"Hamprecht F. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3811","DOI":"10.1063\/1.1642592","volume":"120","author":"Ciofini I.","year":"2004","journal-title":"J. Chem. Phys."}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp901922j","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,5]],"date-time":"2023-04-05T17:40:32Z","timestamp":1680716432000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp901922j"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,3,30]]},"references-count":43,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2009,4,23]]}},"alternative-id":["10.1021\/jp901922j"],"URL":"https:\/\/doi.org\/10.1021\/jp901922j","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,3,30]]}}}