{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T13:27:29Z","timestamp":1789046849915,"version":"build-2803163510"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T00:00:00Z","timestamp":1788134400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["G0ADR25N"],"award-info":[{"award-number":["G0ADR25N"]}],"id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["S004523N"],"award-info":[{"award-number":["S004523N"]}],"id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001663","name":"Volkswagen Foundation","doi-asserted-by":"publisher","award":["0200347-01"],"award-info":[{"award-number":["0200347-01"]}],"id":[{"id":"10.13039\/501100001663","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council (EPSRC)","doi-asserted-by":"crossref","award":["EP\/L000202"],"award-info":[{"award-number":["EP\/L000202"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council (EPSRC)","doi-asserted-by":"crossref","award":["EP\/P020194"],"award-info":[{"award-number":["EP\/P020194"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council (EPSRC)","doi-asserted-by":"crossref","award":["EP\/R029431"],"award-info":[{"award-number":["EP\/R029431"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council (EPSRC)","doi-asserted-by":"crossref","award":["EP\/W524335\/1"],"award-info":[{"award-number":["EP\/W524335\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Cable bacteria are multicellular bacteria capable of centimeter-scale conduction through a regular fiber network embedded in their cell envelope. The conductivity of these fibers is extremely high for biological materials and rivals that of the best synthetic conductive polymers, but the underlying electron transport mechanism remains elusive. Recent microscopic and spectroscopic evidence indicates that each fiber embeds a bundle of intertwined nanoribbons as the conductive conduit. Each nanoribbon consists of a one-dimensional nickel-organic framework, built from stacked nickel bis(1,2-dithiolene) oligomers (NiBiD units) as molecular building blocks. Here we performed DFT calculations of nanoribbon model structures, in order to characterize their electronic properties, examine potential stacking configurations and verify whether these structures can support efficient conductance. Our simulations indicate that nanoribbons are composed of tightly stacked AA or AB-type packings of NiBiD units. In the most energetically stable structure (AB-type) some Ni centers are predicted to be 5-fold coordinated due to formation of an interlayer Ni\u2013S coordination bond. In several energetically low-lying structures, the electronic coupling between neighboring molecules exceeds the critical threshold for charge delocalization permitting efficient charge transport beyond small polaron hopping. Our results hence reveal that nanoribbons based on NiBiD units exhibit favorable charge transfer properties that may explain the unusually high conductivities measured in the fibers of cable bacteria.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c01926","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T04:50:54Z","timestamp":1788411054000},"page":"10340-10348","source":"Crossref","is-referenced-by-count":0,"title":["Model Structures\nand Electron Transfer Properties\nof Conductive Nickel-Organic Nanoribbons in Cable Bacteria"],"prefix":"10.1021","volume":"17","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-0396-9355","authenticated-orcid":true,"given":"Oliver","family":"Russell","sequence":"first","affiliation":[{"name":"University College London , , ,","place":["London, United Kingdom, WC1E 6BT"]},{"name":"Thomas Young Centre , ,","place":["London, United Kingdom, WC1E 6BT"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5291-2130","authenticated-orcid":true,"given":"Martijn A.","family":"Zwijnenburg","sequence":"additional","affiliation":[{"name":"Thomas Young Centre , ,","place":["London, United Kingdom, WC1E 6BT"]},{"name":"Department of Chemistry , ,","place":["London, United Kingdom, WC1H 0AJ"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5334-7655","authenticated-orcid":true,"given":"Filip J.R.","family":"Meysman","sequence":"additional","affiliation":[{"name":"University of Antwerp , , ,","place":["Antwerp, Belgium, 2610"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1546-6765","authenticated-orcid":true,"given":"Jochen","family":"Blumberger","sequence":"additional","affiliation":[{"name":"University College London , , ,","place":["London, United Kingdom, WC1E 6BT"]},{"name":"Thomas Young Centre , ,","place":["London, United Kingdom, WC1E 6BT"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,31]]},"reference":[{"key":"2026091008095359000_cit1","doi-asserted-by":"publisher","first-page":"796","DOI":"10.1038\/355796a0","article-title":"Nature\nof biological electron transfer","volume":"355","author":"Moser","year":"1992","journal-title":"Nature"},{"key":"2026091008095359000_cit2","doi-asserted-by":"publisher","first-page":"341","DOI":"10.1017\/S0033583503003913","article-title":"Electron tunneling\nthrough proteins","volume":"36","author":"Gray","year":"2003","journal-title":"Q. Rev. Biophys."},{"key":"2026091008095359000_cit3","doi-asserted-by":"publisher","first-page":"22169","DOI":"10.1073\/pnas.0900086106","article-title":"Characterization\nof an extracellular conduit between bacteria and the extracellular\nenvironment","volume":"106","author":"Hartshorne","year":"2009","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026091008095359000_cit4","doi-asserted-by":"publisher","first-page":"361","DOI":"10.1016\/j.cell.2019.03.029","article-title":"Structure\nof Microbial Nanowires Reveals Stacked Hemes that Transport Electrons\nover Micrometers","volume":"177","author":"Wang","year":"2019","journal-title":"Cell"},{"key":"2026091008095359000_cit5","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1038\/nature19095","article-title":"Structure of mammalian respiratory\ncomplex I","volume":"536","author":"Zhu","year":"2016","journal-title":"Nature"},{"key":"2026091008095359000_cit6","doi-asserted-by":"publisher","first-page":"44661","DOI":"10.1021\/jacs.5c12671","article-title":"Decoding the\nElusive Redox Properties of [FeS] Clusters in [FeFe]-Hydrogenase on\na Nanostructured Electrode","volume":"147","author":"Gao","year":"2025","journal-title":"J. Am. Chem. Soc."},{"key":"2026091008095359000_cit7","doi-asserted-by":"publisher","first-page":"11191","DOI":"10.1021\/acs.chemrev.5b00298","article-title":"Recent advances\nin the theory and molecular simulation of biological electron transfer\nreactions","volume":"115","author":"Blumberger","year":"2015","journal-title":"Chem. Rev."},{"key":"2026091008095359000_cit8","doi-asserted-by":"publisher","first-page":"9644","DOI":"10.1021\/acs.chemrev.1c00140","article-title":"Structure\nand Mechanism of Respiratory\nIII-IV Supercomplexes in Bioenergetic Membranes","volume":"121","author":"Brzezinski","year":"2021","journal-title":"Chem. Rev."},{"key":"2026091008095359000_cit9","doi-asserted-by":"publisher","first-page":"E3246","DOI":"10.1073\/pnas.1718810115","article-title":"Ultrastructure of\nShewanella oneidensis MR-1 nanowires revealed by electron cryotomography","volume":"115","author":"Subramanian","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"2026091008095359000_cit10","doi-asserted-by":"publisher","first-page":"8651","DOI":"10.1039\/c2ee22330a","article-title":"Lack of\ncytochrome involvement in\nlong-range electron transport through conductive biofilms and nanowires\nof Geobacter sulfurreducens","volume":"5","author":"Malvankar","year":"2012","journal-title":"Energy Environ.\nSci."},{"key":"2026091008095359000_cit11","doi-asserted-by":"publisher","first-page":"1071","DOI":"10.1038\/nature08790","article-title":"Electric currents couple\nspatially separated biogeochemical\nprocesses in marine sediment","volume":"463","author":"Nielsen","year":"2010","journal-title":"Nature"},{"key":"2026091008095359000_cit12","doi-asserted-by":"publisher","first-page":"218","DOI":"10.1038\/nature11586","article-title":"Filamentous bacteria transport electrons\nover centimetre distances","volume":"491","author":"Pfeffer","year":"2012","journal-title":"Nature"},{"key":"2026091008095359000_cit13","doi-asserted-by":"publisher","first-page":"1843","DOI":"10.1038\/ismej.2014.41","article-title":"Natural\noccurrence of microbial sulphur oxidation by long-range electron transport\nin the seafloor","volume":"8","author":"Malkin","year":"2014","journal-title":"ISME J."},{"key":"2026091008095359000_cit14","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1016\/j.tim.2017.10.011","article-title":"Cable\nbacteria take a new breath using long-distance electricity","volume":"26","author":"Meysman","year":"2018","journal-title":"Trends Microbiol."},{"key":"2026091008095359000_cit15","doi-asserted-by":"publisher","first-page":"3044","DOI":"10.3389\/fmicb.2018.03044","article-title":"The cell envelope structure of cable\nbacteria","volume":"9","author":"Cornelissen","year":"2018","journal-title":"Front. Microbiol."},{"key":"2026091008095359000_cit16","doi-asserted-by":"publisher","first-page":"4120","DOI":"10.1038\/s41467-019-12115-7","article-title":"A highly conductive\nfibre network enables centimetre-scale electron transport in multicellular\ncable bacteria","volume":"10","author":"Meysman","year":"2019","journal-title":"Nat. Commun."},{"key":"2026091008095359000_cit17","doi-asserted-by":"publisher","first-page":"19798","DOI":"10.1038\/s41598-020-76671-5","article-title":"Intrinsic\nelectrical properties of cable bacteria reveal\nan Arrhenius temperature dependence","volume":"10","author":"Bonne\u0301","year":"2020","journal-title":"Sci. Rep."},{"key":"2026091008095359000_cit18","doi-asserted-by":"publisher","first-page":"108675","DOI":"10.1016\/j.bioelechem.2024.108675","article-title":"The organo-metal-like nature of long-range\nconduction in cable bacteria","volume":"157","author":"Pankratov","year":"2024","journal-title":"Bioelectrochemistry"},{"key":"2026091008095359000_cit19","doi-asserted-by":"publisher","first-page":"3139","DOI":"10.1039\/D3CP04466A","article-title":"A model analysis of centimeter-long\nelectron transport in cable bacteria","volume":"26","author":"van der Veen","year":"2024","journal-title":"Phys.\nChem. Chem. Phys."},{"key":"2026091008095359000_cit20","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1016\/j.gca.2006.10.002","article-title":"Electron\ntunneling properties of outer-membrane decaheme cytochromes from Shewanella\noneidensis","volume":"71","author":"Wigginton","year":"2007","journal-title":"Geochim. Cosmochim. Acta"},{"key":"2026091008095359000_cit21","doi-asserted-by":"publisher","first-page":"9421","DOI":"10.1021\/acs.jpclett.0c02842","article-title":"Which multi-heme\nprotein complex transfers electrons\nmore efficiently? Comparing MtrCAB from Shewanella with OmcS from\nGeobacter","volume":"11","author":"Jiang","year":"2020","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091008095359000_cit22","doi-asserted-by":"publisher","first-page":"1749","DOI":"10.1038\/s44319-025-00387-8","article-title":"Comparison\nof cable bacteria genera reveals details of their conduction machinery","volume":"26","author":"Digel","year":"2025","journal-title":"EMBO Rep."},{"key":"2026091008095359000_cit23","doi-asserted-by":"publisher","first-page":"026601","DOI":"10.1088\/1361-6633\/aa85f2","article-title":"Protein bioelectronics: a review\nof what we do and\ndo not know","volume":"81","author":"Bostick","year":"2018","journal-title":"Rep. Prog. Phys."},{"key":"2026091008095359000_cit24","doi-asserted-by":"publisher","first-page":"7304","DOI":"10.1039\/C8SC01716F","article-title":"Direct evidence\nfor heme-assisted solid-state electronic conduction in multi-heme\nc-type cytochromes","volume":"9","author":"Garg","year":"2018","journal-title":"Chem. Sci."},{"key":"2026091008095359000_cit25","doi-asserted-by":"publisher","first-page":"445","DOI":"10.1021\/acs.jpclett.2c03361","article-title":"Tunneling-to-hopping\ntransition in multiheme cytochrome\nbioelectronic junctions","volume":"14","author":"Futera","year":"2023","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091008095359000_cit26","doi-asserted-by":"publisher","first-page":"12326","DOI":"10.1039\/D4SC01366B","article-title":"Shallow conductance decay along the\nheme array of a single tetraheme protein wire","volume":"15","author":"Garg","year":"2024","journal-title":"Chem. Sci."},{"key":"2026091008095359000_cit27","doi-asserted-by":"publisher","first-page":"32878","DOI":"10.1021\/acsnano.4c12186","article-title":"Temperature-dependent characterization\nof long-range conduction in conductive protein fibers of cable bacteria","volume":"18","author":"van der Veen","year":"2024","journal-title":"ACS Nano"},{"key":"2026091008095359000_cit28","doi-asserted-by":"publisher","first-page":"2292","DOI":"10.1002\/adfm.201502386","article-title":"The Transient Localization Scenario\nfor Charge Transport in Crystalline Organic Materials","volume":"26","author":"Fratini","year":"2016","journal-title":"Adv. Funct. Mater."},{"key":"2026091008095359000_cit29","doi-asserted-by":"publisher","first-page":"998","DOI":"10.1038\/nmat4970","article-title":"A map of high-mobility molecular semiconductors","volume":"16","author":"Fratini","year":"2017","journal-title":"Nat. Mater."},{"key":"2026091008095359000_cit30","doi-asserted-by":"publisher","first-page":"491","DOI":"10.1038\/s41563-020-0647-2","article-title":"Charge transport in high-mobility conjugated polymers\nand molecular semiconductors","volume":"19","author":"Fratini","year":"2020","journal-title":"Nat. Mater."},{"key":"2026091008095359000_cit31","doi-asserted-by":"publisher","first-page":"5068","DOI":"10.1021\/acs.jctc.5b00719","article-title":"Multi-scale approach\nto non-adiabatic charge transport in high-mobility organic semiconductors","volume":"11","author":"Heck","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"2026091008095359000_cit32","doi-asserted-by":"publisher","first-page":"2071","DOI":"10.1021\/acs.jctc.9b01271","article-title":"Performance of mixed\nquantum-classical approaches on modeling the crossover from hopping\nto bandlike charge transport in organic semiconductors","volume":"16","author":"Xie","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"2026091008095359000_cit33","doi-asserted-by":"publisher","first-page":"1264","DOI":"10.1021\/acs.jctc.1c00944","article-title":"Efficient\nsurface hopping\napproach for modeling charge transport in organic semiconductors","volume":"18","author":"Roosta","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026091008095359000_cit34","doi-asserted-by":"publisher","first-page":"3843","DOI":"10.1038\/s41467-019-11775-9","article-title":"Quantum localization\nand delocalization\nof charge carriers in organic semiconducting crystals","volume":"10","author":"Giannini","year":"2019","journal-title":"Nat. Commun."},{"key":"2026091008095359000_cit35","doi-asserted-by":"publisher","first-page":"2000093","DOI":"10.1002\/adts.202000093","article-title":"Flickering\nPolarons Extending over Ten Nanometres Mediate Charge Transport in\nHigh-Mobility Organic Crystals","volume":"3","author":"Giannini","year":"2020","journal-title":"Adv. Theory\nSimul."},{"key":"2026091008095359000_cit36","doi-asserted-by":"publisher","first-page":"819","DOI":"10.1021\/acs.accounts.1c00675","article-title":"Charge transport\nin organic semiconductors: the perspective\nfrom nonadiabatic molecular dynamics","volume":"55","author":"Giannini","year":"2022","journal-title":"Acc. Chem.\nRes."},{"key":"2026091008095359000_cit37","doi-asserted-by":"publisher","first-page":"1361","DOI":"10.1038\/s41563-023-01664-4","article-title":"Transiently\ndelocalized states enhance hole mobility in organic molecular semiconductors","volume":"22","author":"Giannini","year":"2023","journal-title":"Nat. Mater."},{"key":"2026091008095359000_cit38","doi-asserted-by":"publisher","first-page":"eadr1758","DOI":"10.1126\/sciadv.adr1758","article-title":"Thermoelectric transport in molecular\ncrystals driven by gradients of thermal electronic disorder","volume":"10","author":"Elsner","year":"2024","journal-title":"Sci. Adv."},{"key":"2026091008095359000_cit39","doi-asserted-by":"publisher","first-page":"6820","DOI":"10.1021\/acs.jpclett.2c01133","article-title":"A new frontier in exciton transport:\ntransient delocalization","volume":"13","author":"Sneyd","year":"2022","journal-title":"J. Phys. Chem. Lett."},{"key":"2026091008095359000_cit40","doi-asserted-by":"publisher","first-page":"2992","DOI":"10.1021\/acs.jpcb.4c08264","article-title":"Nickel-dithiolene\ncofactors as electron donors and\nacceptors in protein hosts","volume":"129","author":"Polycarpou","year":"2025","journal-title":"J. Phys. Chem. B"},{"key":"2026091008095359000_cit41","doi-asserted-by":"publisher","DOI":"10.1101\/2025.10.10.681601","article-title":"A hierarchical\nnickel organic framework confers high conductivity over long distances\nin cable bacteria","author":"Meysman","year":"2025","journal-title":"bioRxiv"},{"key":"2026091008095359000_cit42","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1038\/s41586-022-05261-4","article-title":"Intrinsic glassy-metallic\ntransport in an amorphous coordination polymer","volume":"611","author":"Xie","year":"2022","journal-title":"Nature"},{"key":"2026091008095359000_cit43","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized gradient approximation\nmade simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. 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Chem.\nPhys."},{"key":"2026091008095359000_cit46","doi-asserted-by":"publisher","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","article-title":"\u201cUber\ndie Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen\nElektronen eines Atoms","volume":"1","author":"Koopmans","year":"1934","journal-title":"Physica"},{"key":"2026091008095359000_cit47","doi-asserted-by":"publisher","first-page":"7165","DOI":"10.1103\/PhysRevB.18.7165","article-title":"Proof that\n\u2202E\/\u2202ni = \u03f5i in Density-Functional Theory","volume":"18","author":"Janak","year":"1978","journal-title":"Phys.\nRev. B"},{"key":"2026091008095359000_cit48","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without\nadjustable parameters: the PBE0 model","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem.\nPhys."},{"key":"2026091008095359000_cit49","doi-asserted-by":"publisher","first-page":"22508","DOI":"10.1039\/D0CP03679J","article-title":"Accuracy of intermolecular\ninteraction energies, particularly\nthose of hetero-atom containing molecules obtained by DFT calculations\nwith Grimme\u2019s D2, D3 and D3BJ dispersion corrections","volume":"22","author":"Tsuzuki","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026091008095359000_cit50","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/5.0007045","article-title":"CP2K: An electronic\nstructure and molecular dynamics software package - Quickstep: efficient\nand accurate electronic structure calculations","volume":"152","author":"Ku\u0308hne","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026091008095359000_cit51","doi-asserted-by":"publisher","first-page":"5319","DOI":"10.1021\/cr030655t","article-title":"Conducting\nmetal dithiolene complexes: structural and electronic properties","volume":"104","author":"Kato","year":"2004","journal-title":"Chem. Rev."},{"key":"2026091008095359000_cit52","doi-asserted-by":"publisher","first-page":"4422","DOI":"10.1021\/ja0578451","article-title":"Vibrational markers for the open-shell\ncharacter of transition metal bis-dithiolenes: an infrared, resonance\nRaman, and quantum chemical study","volume":"128","author":"Petrenko","year":"2006","journal-title":"J. Am. Chem.\nSoc."},{"key":"2026091008095359000_cit53","doi-asserted-by":"publisher","first-page":"245110","DOI":"10.1103\/PhysRevB.86.245110","article-title":"Crossover\nfrom incoherent to coherent electron tunneling\nbetween defects in MgO","volume":"86","author":"McKenna","year":"2012","journal-title":"Phys. Rev. B"},{"key":"2026091008095359000_cit54","doi-asserted-by":"publisher","first-page":"19677","DOI":"10.1021\/acs.jpcc.7b06566","article-title":"Electronic\ncouplings for charge transfer across molecule\/metal\nand molecule\/semiconductor interfaces: performance of the projector\noperator-based diabatization approach","volume":"121","author":"Futera","year":"2017","journal-title":"J. Phys.\nChem. C"},{"key":"2026091008095359000_cit55","doi-asserted-by":"publisher","first-page":"234115","DOI":"10.1063\/5.0076010","article-title":"HAB79: a new molecular dataset for benchmarking DFT\nand DFTB electronic couplings against high-level ab initio calculations","volume":"155","author":"Ziogos","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026091008095359000_cit56","doi-asserted-by":"publisher","first-page":"104105","DOI":"10.1063\/1.4867077","article-title":"Electronic\ncouplings for molecular\ncharge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level\nab initio calculations","volume":"140","author":"Kubas","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2026091008095359000_cit57","doi-asserted-by":"publisher","first-page":"14342","DOI":"10.1039\/C4CP04749D","article-title":"Electronic\ncouplings for molecular\ncharge transfer: benchmarking CDFT, FODFT and FODFTB against high-level\nab initio calculations. II","volume":"17","author":"Kubas","year":"2015","journal-title":"Phys. Chem. Chem.\nPhys."},{"key":"2026091008095359000_cit58","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1021\/cr050140x","article-title":"Charge\ntransport in organic semiconductors","volume":"107","author":"Coropceanu","year":"2007","journal-title":"Chem. 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