{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T18:35:56Z","timestamp":1790102156161,"version":"4.0.1"},"reference-count":48,"publisher":"Royal Society of Chemistry (RSC)","issue":"36","license":[{"start":{"date-parts":[[2019,9,7]],"date-time":"2019-09-07T00:00:00Z","timestamp":1567814400000},"content-version":"am","delay-in-days":614,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100000923","name":"Australian Research Council","doi-asserted-by":"crossref","award":["DE150100301"],"award-info":[{"award-number":["DE150100301"]}],"id":[{"id":"10.13039\/501100000923","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001023","name":"Australian Institute of Nuclear Science and Engineering","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100001023","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.<\/p>","DOI":"10.1039\/c8cp04219e","type":"journal-article","created":{"date-parts":[[2018,9,7]],"date-time":"2018-09-07T03:04:23Z","timestamp":1536289463000},"page":"23593-23605","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments"],"prefix":"10.1039","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1774-8982","authenticated-orcid":false,"given":"C.","family":"Ennis","sequence":"first","affiliation":[{"name":"Department of Chemistry and Physics"},{"name":"La Trobe Institute for Molecular Science"},{"name":"La Trobe University"},{"name":"Victoria"},{"name":"Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R.","family":"Auchettl","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics"},{"name":"La Trobe Institute for Molecular Science"},{"name":"La Trobe University"},{"name":"Victoria"},{"name":"Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"D. R. T.","family":"Appadoo","sequence":"additional","affiliation":[{"name":"Australian Synchrotron"},{"name":"Clayton"},{"name":"Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4346-4457","authenticated-orcid":false,"given":"E. G.","family":"Robertson","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Physics"},{"name":"La Trobe Institute for Molecular Science"},{"name":"La Trobe University"},{"name":"Victoria"},{"name":"Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2018]]},"reference":[{"key":"C8CP04219E-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"432","DOI":"10.1002\/2016JE005240","volume":"122","author":"Horst","year":"2017","journal-title":"J. Geophys. Res.: Planets"},{"key":"C8CP04219E-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/j.icarus.2006.12.022","volume":"189","author":"Coustenis","year":"2007","journal-title":"Icarus"},{"key":"C8CP04219E-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1016\/j.icarus.2009.11.027","volume":"207","author":"Coustenis","year":"2010","journal-title":"Icarus"},{"key":"C8CP04219E-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1006\/icar.2002.6897","volume":"158","author":"Marten","year":"2002","journal-title":"Icarus"},{"key":"C8CP04219E-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1088\/0004-637X\/800\/1\/1","volume":"800","author":"Cordiner","year":"2015","journal-title":"Astrophys. J., Lett."},{"key":"C8CP04219E-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/j.icarus.2007.02.005","volume":"189","author":"Samuelson","year":"2007","journal-title":"Icarus"},{"key":"C8CP04219E-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"914","DOI":"10.1016\/j.icarus.2009.12.024","volume":"207","author":"Anderson","year":"2010","journal-title":"Icarus"},{"key":"C8CP04219E-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.icarus.2017.12.040","volume":"310","author":"Vinatier","year":"2018","journal-title":"Icarus"},{"key":"C8CP04219E-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1007\/s11214-004-1454-9","volume":"115","author":"Flasar","year":"2004","journal-title":"Space Sci. Rev."},{"key":"C8CP04219E-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/S0021-8502(98)00016-0","volume":"30","author":"Dimitrov","year":"1999","journal-title":"J. Aerosol Sci."},{"key":"C8CP04219E-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"L53","DOI":"10.1088\/2041-8205\/718\/2\/L53","volume":"718","author":"Burgdorf","year":"2010","journal-title":"Astrophys. J., Lett."},{"key":"C8CP04219E-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"930","DOI":"10.1016\/j.icarus.2010.07.028","volume":"210","author":"Merlin","year":"2010","journal-title":"Icarus"},{"key":"C8CP04219E-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1006\/icar.2001.6704","volume":"153","author":"Krasnopolsky","year":"2001","journal-title":"Icarus"},{"key":"C8CP04219E-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"731","DOI":"10.1038\/nature03111","volume":"432","author":"Jewitt","year":"2004","journal-title":"Nature"},{"key":"C8CP04219E-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"366","DOI":"10.1006\/icar.1996.0165","volume":"123","author":"DelloRusso","year":"1996","journal-title":"Icarus"},{"key":"C8CP04219E-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4265","DOI":"10.1093\/mnras\/stx1736","volume":"471","author":"Ennis","year":"2017","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"C8CP04219E-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1021\/jp065757c","volume":"111","author":"Civalleri","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"C8CP04219E-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1063\/1.2085170","volume":"123","author":"Heyd","year":"2005","journal-title":"J. Chem. Phys."},{"key":"C8CP04219E-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"10686","DOI":"10.1063\/1.467882","volume":"101","author":"Gatti","year":"1994","journal-title":"J. Chem. Phys."},{"key":"C8CP04219E-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"C8CP04219E-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1107\/S2052520616003954","volume":"72","author":"Groom","year":"2016","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater."},{"key":"C8CP04219E-(cit22)\/*[position()=1]","author":"Brand","year":"2018","unstructured":"H. E. A. Brand , Q.Gu , J. A.Kimpton , R.Auchettl and C.Ennis , 2018 , unpublished work"},{"key":"C8CP04219E-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1524\/zkri.1993.207.Part-1.9","volume":"207","author":"Ugliengo","year":"1993","journal-title":"Z. Kristallogr."},{"key":"C8CP04219E-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"888","DOI":"10.1002\/jcc.20019","volume":"25","author":"Pascale","year":"2004","journal-title":"J. Comput. Chem."},{"key":"C8CP04219E-(cit25)\/*[position()=1]","first-page":"1","volume":"7","author":"Hoja","year":"2017","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"C8CP04219E-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1016\/j.icarus.2004.06.011","volume":"172","author":"Hudson","year":"2004","journal-title":"Icarus"},{"key":"C8CP04219E-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"447","DOI":"10.1002\/jrs.1250170604","volume":"17","author":"Anderson","year":"1986","journal-title":"J. Raman Spectrosc."},{"key":"C8CP04219E-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1643","DOI":"10.1016\/0584-8539(73)80114-X","volume":"29","author":"Marzocchi","year":"1973","journal-title":"Spectrochim. Acta, Part A"},{"key":"C8CP04219E-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1016\/S0301-0104(01)00271-3","volume":"265","author":"Abramczyk","year":"2001","journal-title":"Chem. Phys."},{"key":"C8CP04219E-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1107\/S0108768187097866","volume":"43","author":"Antson","year":"1987","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C8CP04219E-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1005","DOI":"10.1107\/S0108768102017603","volume":"58","author":"Enjalbert","year":"2002","journal-title":"Acta Crystallogr., Sect. B: Struct. Sci."},{"key":"C8CP04219E-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.cplett.2003.11.014","volume":"383","author":"Tizek","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"C8CP04219E-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2915","DOI":"10.1039\/C6CP08110J","volume":"19","author":"Ennis","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"C8CP04219E-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5317","DOI":"10.1063\/1.1670050","volume":"49","author":"Pace","year":"1968","journal-title":"J. Chem. Phys."},{"key":"C8CP04219E-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1016\/j.icarus.2017.09.029","volume":"300","author":"Couturier-Tamburelli","year":"2018","journal-title":"Icarus"},{"key":"C8CP04219E-(cit36)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1088\/0067-0049\/191\/1\/96","volume":"191","author":"Moore","year":"2010","journal-title":"Astrophys. J., Suppl. Ser."},{"key":"C8CP04219E-(cit37)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1107\/S0365110X51001070","volume":"4","author":"Dulmage","year":"1951","journal-title":"Acta Crystallogr."},{"key":"C8CP04219E-(cit38)\/*[position()=1]","first-page":"1","volume":"23","author":"Khazaei","year":"2011","journal-title":"J. Phys.: Condens. Matter"},{"key":"C8CP04219E-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1246\/bcsj.71.345","volume":"71","author":"Yokoyama","year":"1998","journal-title":"Bull. Chem. Soc. Jpn."},{"key":"C8CP04219E-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"808","DOI":"10.1063\/1.1747000","volume":"16","author":"Halverson","year":"1948","journal-title":"J. Chem. Phys."},{"key":"C8CP04219E-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1107\/S0365110X58001365","volume":"11","author":"Shallcross","year":"1958","journal-title":"Acta Crystallogr."},{"key":"C8CP04219E-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1544","DOI":"10.1063\/1.1743577","volume":"26","author":"Turrell","year":"1957","journal-title":"J. Chem. Phys."},{"key":"C8CP04219E-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"734","DOI":"10.1107\/S0365110X63001924","volume":"16","author":"Parkes","year":"1963","journal-title":"Acta Crystallogr."},{"key":"C8CP04219E-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1016\/j.icarus.2014.03.041","volume":"236","author":"Krasnopolsky","year":"2014","journal-title":"Icarus"},{"key":"C8CP04219E-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"21271","DOI":"10.1029\/95JE01904","volume":"100","author":"Krasnopolsky","year":"1995","journal-title":"J. Geophys. Res.: Planets"},{"key":"C8CP04219E-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1086\/172065","volume":"401","author":"Moore","year":"1992","journal-title":"Astrophys. J."},{"key":"C8CP04219E-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1088\/0004-637X\/758\/1\/17","volume":"758","author":"Medcraft","year":"2012","journal-title":"Astrophys. J."},{"key":"C8CP04219E-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"993","DOI":"10.1063\/1.555560","volume":"6","author":"Shimanouchi","year":"1977","journal-title":"J. Phys. Chem. Ref. Data"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2018\/CP\/C8CP04219E","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2018\/CP\/C8CP04219E","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T03:29:42Z","timestamp":1782962982000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/20\/36\/23593-23605\/599055"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018]]},"references-count":48,"journal-issue":{"issue":"36","published-print":{"date-parts":[[2018]]}},"URL":"https:\/\/doi.org\/10.1039\/c8cp04219e","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/C8CP04219E","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"C. Ennis (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-1774-8982","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"E. G. Robertson (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-4346-4457","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 4 July 2018; Accepted 30 August 2018; Advance Article published 7 September 2018; Version of Record published 19 September 2018","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}