{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T09:23:30Z","timestamp":1790846610172,"version":"4.1.0"},"reference-count":34,"publisher":"Wiley","issue":"14","license":[{"start":{"date-parts":[[2019,2,21]],"date-time":"2019-02-21T00:00:00Z","timestamp":1550707200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"CALMIP","award":["2018-[P1222]"],"award-info":[{"award-number":["2018-[P1222]"]}]},{"name":"GENCI - CINES","award":["2018- [cpq7002]"],"award-info":[{"award-number":["2018- [cpq7002]"]}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2019,5,30]]},"abstract":"<jats:p>Metamitron (Meta), an herbicide, and fenhexamid (Fen), a fungicide, are authorized by the European Union to be used in agriculture. This article reports theoretical calculations about Meta and Fen in interaction with a clay surface: a Ca\u2010montmorillonite (Mont). Conformational searches have been performed thanks to Car\u2013Parrinello molecular dynamics simulations from which geometries have been extracted. Interaction and adsorption energies have been calculated for isomers of Meta or Fen in interaction with Mont to understand the relative stability of various kinds of complexation. Substantial adsorption energies are comparable for Meta and Fen: around \u221240\u2009kcal\/mol. For Fen\u2010Mont, the CO monodentate family is surprisingly the lowest in energy. Moreover, the 10 lowest\u2010energy isomers involve complexation on Fen carbonyl oxygens. The Meta\u2010Mont lowest\u2010energy family, N\u2010N, does not involve \u03c0 delocalization breaking within Meta. At the same time, the stronger the interaction energy is, the larger the structural modifications within Mont are, particularly concerning the interacting cation distance to the surface. The non\u2010negligible charge transfer and the magnitude of the adsorption energy speak in favor of the chemisorption of the pesticide on the surface. \u00a9 2019 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.25799","type":"journal-article","created":{"date-parts":[[2019,2,21]],"date-time":"2019-02-21T08:08:33Z","timestamp":1550736513000},"page":"1449-1462","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Interaction of Metamitron and Fenhexamid with Ca<sup>2+<\/sup>\u2010Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study"],"prefix":"10.1002","volume":"40","author":[{"given":"Bastien","family":"Belzunces","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\u00e9 de Toulouse, UPS  Toulouse France"},{"name":"CNRS (UMR 5626)  Toulouse France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sophie","family":"Hoyau","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\u00e9 de Toulouse, UPS  Toulouse France"},{"name":"CNRS (UMR 5626)  Toulouse France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0804-3024","authenticated-orcid":false,"given":"Fabienne","family":"Bessac","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques, IRSAMC, Universit\u00e9 de Toulouse, UPS  Toulouse France"},{"name":"CNRS (UMR 5626)  Toulouse France"},{"name":"Ecole d'Ing\u00e9nieurs de Purpan, INPT, Universit\u00e9 de Toulouse  Toulouse Cedex 03 France"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2019,2,21]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2014.05.020"},{"key":"e_1_2_6_2_1","unstructured":"Available fromhttp:\/\/sitem.herts.ac.uk\/aeru\/ppdb\/en\/index.htm (accessed 02 2019)."},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1080\/02652030120571"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00128-012-0878-2"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/592763"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2017.08.003"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/B915689E"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1346\/CCMN.2007.0550211"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp201277f"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2005.10.028"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp4103383"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp811383y"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gca.2009.04.012"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2011392"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2015.04.005"},{"key":"e_1_2_6_16_1","doi-asserted-by":"publisher","DOI":"10.1346\/CCMN.2010.0580204"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp901699q"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C1CP22454A"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24530"},{"key":"e_1_2_6_20_1","first-page":"732","volume":"57","author":"Wardle R.","year":"1972","journal-title":"Am. 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