{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T17:42:07Z","timestamp":1790271727586,"version":"4.1.0"},"reference-count":76,"publisher":"AIP Publishing","issue":"7","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2006,2,21]]},"abstract":"<jats:p>The electrostatic continuum solvent model developed by [Fattebert and Gygi J. Comput. Chem.\u200823, 662 (2002); Int. J. Quantum Chem.\u200893, 139 (2003)] is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. Our model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. We apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.<\/jats:p>","DOI":"10.1063\/1.2168456","type":"journal-article","created":{"date-parts":[[2006,2,14]],"date-time":"2006-02-14T23:08:36Z","timestamp":1139958516000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":121,"title":["A unified electrostatic and cavitation model for first-principles molecular dynamics in solution"],"prefix":"10.1063","volume":"124","author":[{"given":"Dami\u00e1n A.","family":"Scherlis","sequence":"first","affiliation":[{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"},{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jean-Luc","family":"Fattebert","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory Center for Applied Scientific Computing, , Livermore, California 94551"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fran\u00e7ois","family":"Gygi","sequence":"additional","affiliation":[{"name":"Lawrence Livermore National Laboratory Center for Applied Scientific Computing, , Livermore, California 94551"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matteo","family":"Cococcioni","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"},{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nicola","family":"Marzari","sequence":"additional","affiliation":[{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"},{"name":"Massachusetts Institute of Technology Department of Materials Science and Engineering, , Cambridge, Massachusetts 02139 and Institute for Soldier Nanotechnologies, , Cambridge, Massachusetts 02139"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2006,2,16]]},"reference":[{"key":"2023073121412644500_c1","doi-asserted-by":"publisher","first-page":"904","DOI":"10.1021\/ar970218z","volume":"32","year":"1999","journal-title":"Acc. 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