Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined <scp>G</scp> reen's Function and Density Functional Theory Study
, correlate with transmission behavior. In extended triazine-based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity-conductance relationships.
Authors
- Miquel Solà (ORCID: https://orcid.org/0000-0002-1917-7450)
- Irene Casademont‐Reig (ORCID: https://orcid.org/0000-0002-0842-1040)
- Artur Brotons‐Rufes
- Sergio Moles Quintero (ORCID: https://orcid.org/0000-0002-5429-6850)
- Albert Poater (ORCID: https://orcid.org/0000-0002-8997-2599)
- Mercedes Alonso
- Sergio Posada‐Pérez
Institutions
- Vrije Universiteit Brussel (BE)
- Universitat de Girona (ES)
- Donostia International Physics Center (ES)
Publication Details
- Journal
- Journal of Computational Chemistry
- Published
- 2026-04-12
- DOI
- https://doi.org/10.1002/jcc.70371
- Primary Topic
- Molecular Junctions and Nanostructures
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Generalitat de Catalunya
- Fonds Wetenschappelijk Onderzoek
- Vrije Universiteit Brussel
- H2020 Marie Skłodowska-Curie Actions