{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T10:45:51Z","timestamp":1784630751696,"version":"3.55.0"},"reference-count":23,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2013,4,1]],"date-time":"2013-04-01T00:00:00Z","timestamp":1364774400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"published-print":{"date-parts":[[2013,4]]},"DOI":"10.1016\/j.saa.2012.12.082","type":"journal-article","created":{"date-parts":[[2013,1,5]],"date-time":"2013-01-05T04:51:58Z","timestamp":1357361518000},"page":"73-79","source":"Crossref","is-referenced-by-count":8,"special_numbering":"C","title":["Phenylalanine ab initio models for the simulation of skin natural moisturizing factor"],"prefix":"10.1016","volume":"106","author":[{"given":"B.G.","family":"Carvalho","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"L.J.","family":"Raniero","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A.A.","family":"Martin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"P.P.","family":"Favero","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"3","key":"10.1016\/j.saa.2012.12.082_b0005","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1590\/S0365-05962004000300010","volume":"79","author":"Steiner","year":"2004","journal-title":"An Bras Dermatol."},{"key":"10.1016\/j.saa.2012.12.082_b0010","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/S1010-6030(00)00369-5","volume":"137","author":"Kushwaha","year":"2000","journal-title":"J. Photochem. Photobiol. A"},{"key":"10.1016\/j.saa.2012.12.082_b0015","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1111\/j.1365-2133.2010.09805.x","volume":"163","author":"Sylvestre","year":"2010","journal-title":"J. Dermatol."},{"issue":"2","key":"10.1016\/j.saa.2012.12.082_b0020","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1089\/pho.2011.3059","volume":"30","author":"Tosato","year":"2012","journal-title":"Photomed. Laser Surgery"},{"key":"10.1016\/j.saa.2012.12.082_b0025","first-page":"278","volume":"28","author":"Oliveira","year":"2012","journal-title":"RevistaBrasileira de EngenhariaBiom\u00e9dica"},{"key":"10.1016\/j.saa.2012.12.082_b0030","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.cplett.2009.08.038","volume":"479","author":"Balabin","year":"2009","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.saa.2012.12.082_b0035","doi-asserted-by":"crossref","first-page":"4404","DOI":"10.1021\/jp984457v","volume":"103","author":"Stepanian","year":"1999","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.saa.2012.12.082_b0040","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1166\/jctn.2008.2468","volume":"5","author":"Degtyarenko","year":"2008","journal-title":"J. Comput. Theor. Nanosci."},{"key":"10.1016\/j.saa.2012.12.082_b0045","doi-asserted-by":"crossref","first-page":"12835","DOI":"10.1021\/ja062842p","volume":"128","author":"Aikens","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2012.12.082_b0050","doi-asserted-by":"crossref","first-page":"10696","DOI":"10.1063\/1.1620501","volume":"119","author":"Shoujun","year":"2003","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.saa.2012.12.082_b0055","doi-asserted-by":"crossref","first-page":"15075","DOI":"10.1021\/jp107539z","volume":"114","author":"Balabin","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.saa.2012.12.082_b0060","doi-asserted-by":"crossref","first-page":"3541","DOI":"10.1021\/jp9533640","volume":"100","author":"Cs\u00e1sz\u00e1r","year":"1996","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.saa.2012.12.082_b0065","series-title":"The Aldrich Library of FT-IR Spectra","author":"Pouchert","year":"1985"},{"issue":"5","key":"10.1016\/j.saa.2012.12.082_b0070","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1007\/s12648-010-0039-6","volume":"84","author":"Kumar","year":"2010","journal-title":"Phys. Rev. Indian J. Phys."},{"key":"10.1016\/j.saa.2012.12.082_b0075","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":"10.1016\/j.saa.2012.12.082_b0080","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.saa.2012.12.082_b0085","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.saa.2012.12.082_b0090","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.saa.2012.12.082_b0095","doi-asserted-by":"crossref","first-page":"5550","DOI":"10.1021\/ja00459a003","volume":"99","author":"Bolis","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2012.12.082_b0100","doi-asserted-by":"crossref","first-page":"5531","DOI":"10.1021\/ja00459a001","volume":"99","author":"Clementi","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.saa.2012.12.082_b0105","series-title":"Lehninger Principles of Biochemistry","author":"Nelson","year":"2002"},{"key":"10.1016\/j.saa.2012.12.082_b0110","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1002\/jcc.10372","volume":"25","author":"Preuss","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.saa.2012.12.082_b0115","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1016\/S0009-2614(00)00320-1","volume":"321","author":"Snoek","year":"2000","journal-title":"Chem. Phys. Lett."}],"container-title":["Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142512013170?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1386142512013170?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2018,10,19]],"date-time":"2018-10-19T18:28:29Z","timestamp":1539973709000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1386142512013170"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,4]]},"references-count":23,"alternative-id":["S1386142512013170"],"URL":"https:\/\/doi.org\/10.1016\/j.saa.2012.12.082","relation":{},"ISSN":["1386-1425"],"issn-type":[{"value":"1386-1425","type":"print"}],"subject":[],"published":{"date-parts":[[2013,4]]}}}