[{"date_published":"2026-06-01T00:00:00Z","doi":"10.1021/acs.nanolett.6c01462","oa_version":"Published Version","PlanS_conform":"1","issue":"22","day":"01","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","status":"public","tmp":{"name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","short":"CC BY (4.0)","image":"/images/cc_by.png","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication_identifier":{"issn":["1530-6984"],"eissn":["1530-6992"]},"title":"A computationally efficient and accurate method for predicting conductance of single-molecule junctions","OA_place":"publisher","_id":"21980","year":"2026","file_date_updated":"2026-06-16T09:11:35Z","scopus_import":"1","month":"06","publication":"Nano Letters","abstract":[{"lang":"eng","text":"Despite significant progress in the field of molecular electronics over the last two decades, the quantitative prediction of metal-molecule-metal junction conductance remains a challenge. The standard computational framework combines density functional theory (DFT) with nonequilibrium Green’s functions (NEGF) using low-rung exchange-correlation functionals such as PBE, which overestimate the conductances. More advanced correction methods exist but require complex workflows and high computational cost, limiting their accessibility. Here, we introduce a physically motivated approach that approximates results obtained with high-rung functionals. Our method fits the PBE-calculated transmission to a Breit-Wigner form and subsequently refines the fit parameters using molecular orbital energies and metal densities of states computed for the isolated subsystems with high-rung functionals. This approach is applicable to a broad range of molecular junctions yielding conductance values in quantitative agreement with experiments. Our approach is simple, low-cost, and accurate, making it well-suited for routine and large-scale prediction of single-molecule junction conductance."}],"department":[{"_id":"LaVe"},{"_id":"GradSch"}],"license":"https://creativecommons.org/licenses/by/4.0/","corr_author":"1","author":[{"first_name":"Artem","full_name":"Gulyaev, Artem","last_name":"Gulyaev","id":"83ed7901-7380-11f0-bf20-a0788d5e654d"},{"id":"d87714c4-663d-11f0-bd06-caece19833e5","orcid":"0009-0007-2542-7878","last_name":"Hazarika","full_name":"Hazarika, Jyotisman","first_name":"Jyotisman"},{"full_name":"Liu, Zhen-Fei","first_name":"Zhen-Fei","last_name":"Liu"},{"last_name":"Venkataraman","full_name":"Venkataraman, Latha","first_name":"Latha","orcid":"0000-0002-6957-6089","id":"9ebb78a5-cc0d-11ee-8322-fae086a32caf"}],"file":[{"date_created":"2026-06-16T09:11:35Z","relation":"main_file","checksum":"897551374cac28e0db26dcb0b676b8e7","success":1,"file_size":3362800,"content_type":"application/pdf","file_id":"22013","creator":"dernst","file_name":"2026_NanoLetters_Gulyaev.pdf","date_updated":"2026-06-16T09:11:35Z","access_level":"open_access"}],"quality_controlled":"1","article_type":"letter_note","date_updated":"2026-06-16T09:13:30Z","oa":1,"external_id":{"pmid":["42223342"]},"OA_type":"hybrid","page":"7429–7434","publication_status":"published","pmid":1,"language":[{"iso":"eng"}],"citation":{"ista":"Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. 2026. A computationally efficient and accurate method for predicting conductance of single-molecule junctions. Nano Letters. 26(22), 7429–7434.","apa":"Gulyaev, A., Hazarika, J., Liu, Z.-F., &#38; Venkataraman, L. (2026). A computationally efficient and accurate method for predicting conductance of single-molecule junctions. <i>Nano Letters</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.nanolett.6c01462\">https://doi.org/10.1021/acs.nanolett.6c01462</a>","mla":"Gulyaev, Artem, et al. “A Computationally Efficient and Accurate Method for Predicting Conductance of Single-Molecule Junctions.” <i>Nano Letters</i>, vol. 26, no. 22, American Chemical Society, 2026, pp. 7429–7434, doi:<a href=\"https://doi.org/10.1021/acs.nanolett.6c01462\">10.1021/acs.nanolett.6c01462</a>.","chicago":"Gulyaev, Artem, Jyotisman Hazarika, Zhen-Fei Liu, and Latha Venkataraman. “A Computationally Efficient and Accurate Method for Predicting Conductance of Single-Molecule Junctions.” <i>Nano Letters</i>. American Chemical Society, 2026. <a href=\"https://doi.org/10.1021/acs.nanolett.6c01462\">https://doi.org/10.1021/acs.nanolett.6c01462</a>.","ieee":"A. Gulyaev, J. Hazarika, Z.-F. Liu, and L. Venkataraman, “A computationally efficient and accurate method for predicting conductance of single-molecule junctions,” <i>Nano Letters</i>, vol. 26, no. 22. American Chemical Society, pp. 7429–7434, 2026.","short":"A. Gulyaev, J. Hazarika, Z.-F. Liu, L. Venkataraman, Nano Letters 26 (2026) 7429–7434.","ama":"Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. A computationally efficient and accurate method for predicting conductance of single-molecule junctions. <i>Nano Letters</i>. 2026;26(22):7429–7434. doi:<a href=\"https://doi.org/10.1021/acs.nanolett.6c01462\">10.1021/acs.nanolett.6c01462</a>"},"date_created":"2026-06-10T07:27:19Z","has_accepted_license":"1","article_processing_charge":"Yes (via OA deal)","publisher":"American Chemical Society","type":"journal_article","volume":26,"acknowledgement":"This work was supported primarily by the Institute of Science and Technology Austria. L.V. was supported in part by the National Science Foundation (No. NSF-DMR 2241180). Z.-F.L. was supported by an NSF CAREER Award, No. DMR-2044552 and an Alfred P. Sloan Research Fellowship, No. FG-2024-21750.","ddc":["540"],"intvolume":"        26"}]