---
res:
  bibo_abstract:
  - 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.@eng
  bibo_authorlist:
  - foaf_Person:
      foaf_givenName: Artem
      foaf_name: Gulyaev, Artem
      foaf_surname: Gulyaev
      foaf_workInfoHomepage: http://www.librecat.org/personId=83ed7901-7380-11f0-bf20-a0788d5e654d
  - foaf_Person:
      foaf_givenName: Jyotisman
      foaf_name: Hazarika, Jyotisman
      foaf_surname: Hazarika
      foaf_workInfoHomepage: http://www.librecat.org/personId=d87714c4-663d-11f0-bd06-caece19833e5
    orcid: 0009-0007-2542-7878
  - foaf_Person:
      foaf_givenName: Zhen-Fei
      foaf_name: Liu, Zhen-Fei
      foaf_surname: Liu
  - foaf_Person:
      foaf_givenName: Latha
      foaf_name: Venkataraman, Latha
      foaf_surname: Venkataraman
      foaf_workInfoHomepage: http://www.librecat.org/personId=9ebb78a5-cc0d-11ee-8322-fae086a32caf
    orcid: 0000-0002-6957-6089
  bibo_doi: 10.1021/acs.nanolett.6c01462
  bibo_issue: '22'
  bibo_volume: 26
  dct_date: 2026^xs_gYear
  dct_isPartOf:
  - http://id.crossref.org/issn/1530-6984
  - http://id.crossref.org/issn/1530-6992
  dct_language: eng
  dct_publisher: American Chemical Society@
  dct_title: A computationally efficient and accurate method for predicting conductance
    of single-molecule junctions@
  fabio_hasPubmedId: '42223342'
...