{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,11,9]],"date-time":"2024-11-09T05:19:23Z","timestamp":1731129563157,"version":"3.28.0"},"reference-count":63,"publisher":"Wiley","issue":"32","license":[{"start":{"date-parts":[[2024,8,29]],"date-time":"2024-08-29T00:00:00Z","timestamp":1724889600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,12,15]]},"abstract":"Abstract<\/jats:title>We describe a method to run simulations of ground or excited state dynamics under extremely high pressures. The method is based on the introduction of a fictitious ideal gas that exerts the required pressure on a molecular sample and is therefore called XP\u2010GAS (eXtreme Pressure by Gas Atoms in a Sphere). The algorithm is most suitable for approximately spherical clusters of molecules described by quantum chemistry methods, Molecular Mechanics or mixed QM\/MM approaches. We compare the results obtained by the algorithm here presented and by the XP\u2010PCM approach, based on a continuum description of the environment. As a test case, we study the conformational dynamics of 1,3\u2010butadiene either as an isolated molecule (\u201cnaked\u201d butadiene) or embedded in a cluster of argon atoms, under pressures up to 15 GPa. Overall, our results show that the XP\u2010GAS QM\/MM simulation method is in good agreement with the XP\u2010PCM QM\/Continuum model (Cammi model) in describing the effect of the pressure on static properties as the equilibrium geometry of butadiene in the ground state. Furthermore, the comparison of XP\u2010GAS simulations with naked butadiene and butadiene in argon shows the importance, for XP\u2010GAS and related methods, of a realistic representation of the medium in modelling pressure effects.<\/jats:p>","DOI":"10.1002\/jcc.27461","type":"journal-article","created":{"date-parts":[[2024,8,29]],"date-time":"2024-08-29T13:45:39Z","timestamp":1724939139000},"page":"2848-2861","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["An algorithm for very high pressure molecular dynamics simulations"],"prefix":"10.1002","volume":"45","author":[{"given":"Marina","family":"Tesi","sequence":"first","affiliation":[{"name":"Dipartimento di Chimica e Chimica Industriale Universit\u00e0 di Pisa Pisa Italy"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-7026-7750","authenticated-orcid":false,"given":"Roberto","family":"Cammi","sequence":"additional","affiliation":[{"name":"Dipartimento di Scienze Chimiche, della Vita e della Sostenibilit\u00e0 Ambientale Universit\u00e0 di Parma Parma Italy"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-4753-6318","authenticated-orcid":false,"given":"Giovanni","family":"Granucci","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Chimica Industriale Universit\u00e0 di Pisa Pisa Italy"}]},{"given":"Maurizio","family":"Persico","sequence":"additional","affiliation":[{"name":"Dipartimento di Chimica e Chimica Industriale Universit\u00e0 di Pisa Pisa Italy"}]}],"member":"311","published-online":{"date-parts":[[2024,8,29]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/b515964b"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1103145108"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.111.215503"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mre.2016.01.005"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201702685"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b09053"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp3060872"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3SC00312D"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.70.020101"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1166\/jctn.2008.842"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4757285"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24206"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0104269"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct5011517"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b02805"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201705427"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b02634"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0024671"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2019.106258"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.125.086001"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202300165"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"e_1_2_9_24_1","first-page":"235","volume-title":"Comprehensive Computational Chemistry","author":"Akimov A. 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