{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:11:48Z","timestamp":1772118708979,"version":"3.50.1"},"reference-count":62,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2024,5,4]],"date-time":"2024-05-04T00:00:00Z","timestamp":1714780800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,9,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>A computational methodology, founded on chemical concepts, is presented for interpreting the role of nuclear motion in the electron transport through single\u2010molecule junctions (SMJ) using many\u2010electron ab initio quantum chemical calculations. Within this approach the many\u2010electron states of the system, computed at the SOS\u2010ADC(2) level, are followed along the individual normal modes of the encapsulated molecules. The inspection of the changes in the partial charge distribution of the many\u2010electron states allows the quantification of the electron transport and the estimation of transmission probabilities. This analysis improves the understanding of the relationship between internal motions and electron transport. Two SMJ model systems are studied for validation purposes, constructed from a conductor (BDA, benzene\u20101,4\u2010diamine) and an insulator molecule (DABCO, 1,4\u2010diazabicyclo[2.2.2]octane). The trends of the resulting transmission probabilities are in agreement with the experimental observations, demonstrating the capability of the approach to distinguish between conductor and insulator type systems, thereby offering a straightforward and cost\u2010effective tool for such classifications via quantum chemical calculations.<\/jats:p>","DOI":"10.1002\/jcc.27381","type":"journal-article","created":{"date-parts":[[2024,5,4]],"date-time":"2024-05-04T11:44:42Z","timestamp":1714823082000},"page":"1968-1979","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Interpretation of molecular electron transport in ab initio many\u2010electron framework incorporating zero\u2010point nuclear motion effects"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6806-644X","authenticated-orcid":false,"given":"D\u00e1vid P.","family":"Jelenfi","sequence":"first","affiliation":[{"name":"Hevesy Gy\u00f6rgy PhD School of Chemistry ELTE E\u00f6tv\u00f6s Lor\u00e1nd University  Budapest Hungary"},{"name":"Institute of Chemistry, Laboratory of Theoretical Chemistry ELTE E\u00f6tv\u00f6s Lor\u00e1nd University  Budapest Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7974-6141","authenticated-orcid":false,"given":"Attila","family":"Tajti","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Laboratory of Theoretical Chemistry ELTE E\u00f6tv\u00f6s Lor\u00e1nd University  Budapest Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1885-3557","authenticated-orcid":false,"given":"P\u00e9ter G.","family":"Szalay","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Laboratory of Theoretical Chemistry ELTE E\u00f6tv\u00f6s Lor\u00e1nd University  Budapest Hungary"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2024,5,4]]},"reference":[{"key":"e_1_2_7_2_1","volume-title":"Handbook of Single Molecule Electronics","author":"Moth\u2010Poulsen K.","year":"2015"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1201\/b19368"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nnano.2009.176"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2016.2"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/nnano.2013.91"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.74.2102"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.271.5256.1705"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.278.5336.252"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature01103"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1087481"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/1\/43\/011"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.68.2512"},{"key":"e_1_2_7_14_1","volume-title":"A Guide to Feynman Diagrams in the Many\u2010Body Problem","author":"Mattuck R. 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