{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T12:50:22Z","timestamp":1761310222671},"reference-count":47,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4116,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,6]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A new <jats:italic>ab initio<\/jats:italic> effective two\u2010body potential that aims at mimicking the average copper\u2013water interaction energy of the first solvation shell was developed. This new potential, together with the MCY water\u2013water potential and a three\u2010body ion\u2013water\u2013water induction potential, is tested in simulations of gas\u2010phase clusters [Cu<jats:sup>2+<\/jats:sup>\uf8ff(H<jats:sub>2<\/jats:sub>O)<jats:sub>20<\/jats:sub>] and diluted solutions [Cu<jats:sup>2+<\/jats:sup>\uf8ff(H<jats:sub>2<\/jats:sub>O)<jats:sub>200<\/jats:sub>] at <jats:italic>T<\/jats:italic> = 298 K. The results of simulations with conventional <jats:italic>ab initio<\/jats:italic> pair potentials, with and without three\u2010body induction corrections, are also presented. The different types of copper\u2013water interaction potentials are evaluated comparatively and the efficiency of the newly proposed effective pair potential is discussed. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140602","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:01:48Z","timestamp":1104627708000},"page":"629-638","source":"Crossref","is-referenced-by-count":31,"title":["<i>Ab initio<\/i> copper\u2013water interaction potential for the simulation of aqueous solutions"],"prefix":"10.1002","volume":"14","author":[{"given":"M. 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