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In this work we juxtapose calculations on the high\u2010pressure structural properties of the (periodic) HCN crystal and chains of HCN molecules of finite length. We find that, in most cases, the behavior of the crystal can be reproduced by computational methods simulating only around 15 molecules. The pressure\u2010induced lengthening of the C\u2212H bond in HCN found in calculations on both the periodic and finite material are explained in terms of orbital interaction. Our results pave the way for a more thorough understanding of high\u2010pressure structural properties of materials and give incentives for the design of materials that expand under pressure. In addition, they shed light on the complementarity between calculations on periodic materials and systems of finite size.<\/jats:p>","DOI":"10.1002\/cphc.202200414","type":"journal-article","created":{"date-parts":[[2022,8,10]],"date-time":"2022-08-10T03:34:54Z","timestamp":1660102494000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?**"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9206-4524","authenticated-orcid":false,"given":"Chieh\u2010Min","family":"Hsieh","sequence":"first","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7809-2414","authenticated-orcid":false,"given":"Bj\u00f6rn","family":"Grabbet","sequence":"additional","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"},{"name":"Organic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Faculty of Science Utrecht University  Universiteitsweg 99 3584 CG Utrecht The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9140-8359","authenticated-orcid":false,"given":"Felix","family":"Zeller","sequence":"additional","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3465-4830","authenticated-orcid":false,"given":"Sanna","family":"Benter","sequence":"additional","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"},{"name":"Present address: Bergische Universit\u00e4t Wuppertal  Gau\u00dfstra\u00dfe 20 D-42119 Wuppertal Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3600-1083","authenticated-orcid":false,"given":"Tarek","family":"Scheele","sequence":"additional","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2824-7641","authenticated-orcid":false,"given":"Norman","family":"Sieroka","sequence":"additional","affiliation":[{"name":"University of Bremen, Theoretical Philosophy  Enrique-Schmidt-Stra\u00dfe 7 D-28359 Bremen Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7599-3578","authenticated-orcid":false,"given":"Tim","family":"Neudecker","sequence":"additional","affiliation":[{"name":"University of Bremen Institute for Physical and Theoretical Chemistry  Leobener Stra\u00dfe NW2 D-28359 Bremen Germany"},{"name":"Bremen Center for Computational Materials Science  Am Fallturm 1 D-28359 Bremen Germany"},{"name":"MAPEX Center for Materials and Processes  Bibliothekstra\u00dfe 1 D-28359 Bremen Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2022,9,12]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0078983"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC05785A"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1225468"},{"key":"e_1_2_8_4_1","unstructured":"T. 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