article published yes Artem Gulyaev author 83ed7901-7380-11f0-bf20-a0788d5e654d Jyotisman Hazarika author d87714c4-663d-11f0-bd06-caece19833e50009-0007-2542-7878 Zhen-Fei Liu author Latha Venkataraman author 9ebb78a5-cc0d-11ee-8322-fae086a32caf0000-0002-6957-6089 LaVe department GradSch department 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. https://research-explorer.ista.ac.at/download/21980/22013/2026_NanoLetters_Gulyaev.pdf application/pdfno American Chemical Society2026 eng 1530-6984 1530-6992 4222334210.1021/acs.nanolett.6c01462 26227429–7434 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> 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. 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>. 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>. 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. A. Gulyaev, J. Hazarika, Z.-F. Liu, L. Venkataraman, Nano Letters 26 (2026) 7429–7434. 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> 219802026-06-10T07:27:19Z2026-06-16T09:13:30Z