{"id":21934,"date":"2026-02-23T15:35:50","date_gmt":"2026-02-23T14:35:50","guid":{"rendered":"https:\/\/www.ehu.eus\/chemistry\/theory\/?p=21934"},"modified":"2026-04-30T17:31:15","modified_gmt":"2026-04-30T15:31:15","slug":"scientific-publications","status":"publish","type":"post","link":"https:\/\/www.ehu.eus\/chemistry\/theory\/5_kt-seminars\/scientific-publications\/","title":{"rendered":"KT Scientific Publications"},"content":{"rendered":"
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Quintero, Sergio Moles; Brotons\u2010Rufes, Artur; Casademont\u2010Reig, Irene; Poater, Albert; Sol\u00e0, Miquel; Posada\u2010P\u00e9rez, Sergio; Alonso, Mercedes<\/p>

Quantum Interference and Aromaticity Control in Triazine\u2010Based Molecular Junctions: A Combined <scp>G<\/scp> reen's Function and Density Functional Theory Study<\/a> Journal Article<\/span> <\/p>

J Comput Chem<\/em>, 2026<\/strong>, 47(10)<\/p>

Abstract<\/a><\/span> | Links<\/a><\/span> | BibTeX<\/a><\/span> | Tags: <\/span>QCD-KT<\/a><\/p>

@article{Quintero2026,
\r\ntitle = {Quantum Interference and Aromaticity Control in Triazine\u2010Based Molecular Junctions: A Combined                    <scp>G<\/scp>                    reen's Function and Density Functional Theory Study},
\r\nauthor = {Sergio Moles Quintero and Artur Brotons\u2010Rufes and Irene Casademont\u2010Reig and Albert Poater and Miquel Sol\u00e0 and Sergio Posada\u2010P\u00e9rez and Mercedes Alonso},
\r\ndoi = {10.1002\/jcc.70371},
\r\nissn = {1096-987X},
\r\nyear  = {2026},
\r\ndate = {2026-04-15},
\r\nurldate = {2026-04-15},
\r\njournal = {J Comput Chem},
\r\nvolume = {47},
\r\nnumber = {10},
\r\npublisher = {Wiley},
\r\nabstract = {<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>
\r\n                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single\u2010molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine\u2010based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom\u2010up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri\u2010heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen\u2010rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology\u2010dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV
\r\n                    <jats:sub>min<\/jats:sub>
\r\n                    , correlate with transmission behavior. In extended triazine\u2010based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity\u2013conductance relationships.
\r\n                  <\/jats:p>},
\r\nkeywords = {QCD-KT},
\r\npubstate = {published},
\r\ntppubtype = {article}
\r\n}
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<jats:title>ABSTRACT<\/jats:title>
\r\n                  <jats:p>
\r\n                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single\u2010molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine\u2010based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom\u2010up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri\u2010heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen\u2010rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology\u2010dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV
\r\n                    <jats:sub>min<\/jats:sub>
\r\n                    , correlate with transmission behavior. In extended triazine\u2010based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity\u2013conductance relationships.
\r\n                  <\/jats:p><\/div>
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