Dr. Irene Casademont-Reig

QCD-KT

Dr. Irene Casademont-Reig

Postdoctoral Researcher

DIPC

Publications

  1. 9.

    Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined <scp>G</scp> reen's Function and Density Functional Theory Study

    J Comput Chem , 2026 , 47 (10)

    DOI
    BibTeX
    BibTeX
    @article{10-1002-jcc-70371,
      title = {Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined <scp>G</scp> reen's Function and Density Functional Theory Study},
      author = {Sergio Moles Quintero and Artur Brotons‐Rufes and Irene Casademont‐Reig and Albert Poater and Miquel Solà and Sergio Posada‐Pérez and Mercedes Alonso},
      journal = {J Comput Chem},
      year = {2026},
      volume = {47},
      number = {10},
      doi = {10.1002/jcc.70371},
      url = {https://doi.org/10.1002/jcc.70371},
    }
    QCD-KT
  2. 8.

    Interplay between diradical character, aromaticity and conductance in oligothiophenes

    Chem. Sci. , 2026 , 17 (10) , 5125--5144

    DOI
    BibTeX
    BibTeX
    @article{10-1039-d5sc05918f,
      title = {Interplay between diradical character, aromaticity and conductance in oligothiophenes},
      author = {Louis Van Nyvel and Irene Casademont-Reig and Jochen Eeckhoudt and Sergio Moles Quintero and Frank De Proft and Paul Geerlings and Mercedes Alonso},
      journal = {Chem. Sci.},
      year = {2026},
      volume = {17},
      number = {10},
      pages = {5125--5144},
      doi = {10.1039/d5sc05918f},
      url = {https://doi.org/10.1039/d5sc05918f},
    }
    QCD-KT
  3. 7.

    Pursuit of singlet fission fulvene candidates using inverse design

    Digital Discovery , 2025 , 4 (8) , 2156--2174

    DOI
    BibTeX
    BibTeX
    @article{10-1039-d4dd00389f,
      title = {Pursuit of singlet fission fulvene candidates using inverse design},
      author = {Irene Casademont-Reig and Roger Monreal-Corona and Eline Desmedt and Freija De Vleeschouwer and Mercedes Alonso},
      journal = {Digital Discovery},
      year = {2025},
      volume = {4},
      number = {8},
      pages = {2156--2174},
      doi = {10.1039/d4dd00389f},
      url = {https://doi.org/10.1039/d4dd00389f},
    }
    EJ1584 QCD-KT
  4. 6.

    Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene

    Chem. Sci. , 2024 , 15 (16) , 6151--6159

    DOI
    BibTeX
    BibTeX
    @article{ugartemendia-2024-trivalent-oxygen-graphene,
      title = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},
      author = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},
      journal = {Chem. Sci.},
      year = {2024},
      volume = {15},
      number = {16},
      pages = {6151--6159},
      doi = {10.1039/d4sc00142g},
      url = {https://doi.org/10.1039/d4sc00142g},
    }
    MatCat-ExMat MatCat-Exotic MatCat EJ1584 MatCat-KT
  5. 5.

    Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins

    CHEMISTRY-A EUROPEAN JOURNAL , 2023 , 29 (6)

    DOI
    BibTeX
    BibTeX
    @article{10-1002-chem-202202264,
      title = {Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins},
      author = {Irene Casademont-Reig and Tatiana Woller and Victor Garcia and Julia Contreras-Garcia and William Tiznado and Miquel Torrent-Sucarrat and Eduard Matito and Mercedes Alonso},
      journal = {CHEMISTRY-A EUROPEAN JOURNAL},
      year = {2023},
      volume = {29},
      number = {6},
      doi = {10.1002/chem.202202264},
      url = {https://doi.org/10.1002/chem.202202264},
    }
    QCD-KT
  6. 4.

    Reply to the Correspondence on ``How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring''

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2022 , 61 (36)

    DOI
    BibTeX
    BibTeX
    @article{10-1002-anie-202206836,
      title = {Reply to the Correspondence on ``How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring''},
      author = {Irene Casademont-Reig and Luis Soriano-Agueda and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
      journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
      year = {2022},
      volume = {61},
      number = {36},
      doi = {10.1002/anie.202206836},
      url = {https://doi.org/10.1002/anie.202206836},
    }
    QCD-KT
  7. 3.

    How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**

    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2021 , 60 (45) , 24080-24088

    DOI
    BibTeX
    BibTeX
    @article{10-1002-anie-202108997,
      title = {How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**},
      author = {Irene Casademont-Reig and Raul Guerrero-Aviles and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
      journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
      year = {2021},
      volume = {60},
      number = {45},
      pages = {24080-24088},
      doi = {10.1002/anie.202108997},
      url = {https://doi.org/10.1002/anie.202108997},
    }
    QCD-KT
  8. 2.

    How do the Huckel and Baird Rules Fade away in Annulenes?

    MOLECULES , 2020 , 25 (3)

    DOI
    BibTeX
    BibTeX
    @article{10-3390-molecules25030711,
      title = {How do the Huckel and Baird Rules Fade away in Annulenes?},
      author = {Irene Casademont-Reig and Eloy Ramos-Cordoba and Miquel Torrent-Sucarrat and Eduard Matito},
      journal = {MOLECULES},
      year = {2020},
      volume = {25},
      number = {3},
      doi = {10.3390/molecules25030711},
      url = {https://doi.org/10.3390/molecules25030711},
    }
    QCD-KT
  9. 1.

    New electron delocalization tools to describe the aromaticity in porphyrinoids

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2018 , 20 (4) , 2787-2796

    DOI
    BibTeX
    BibTeX
    @article{10-1039-c7cp07581b,
      title = {New electron delocalization tools to describe the aromaticity in porphyrinoids},
      author = {Irene Casademont-Reig and Tatiana Woller and Julia Contreras-Garcia and Mercedes Alonso and Miquel Torrent-Sucarrat and Eduard Matito},
      journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
      year = {2018},
      volume = {20},
      number = {4},
      pages = {2787-2796},
      doi = {10.1039/c7cp07581b},
      url = {https://doi.org/10.1039/c7cp07581b},
    }
    QCD-KT