Publications
- 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)
DOIBibTeX
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}, } - 8.
Interplay between diradical character, aromaticity and conductance in oligothiophenes
Chem. Sci. , 2026 , 17 (10) , 5125--5144
DOIBibTeX
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}, } - 7.
Pursuit of singlet fission fulvene candidates using inverse design
Digital Discovery , 2025 , 4 (8) , 2156--2174
DOIBibTeX
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}, } - 6.
Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene
Chem. Sci. , 2024 , 15 (16) , 6151--6159
DOIBibTeX
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}, } - 5.
Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins
CHEMISTRY-A EUROPEAN JOURNAL , 2023 , 29 (6)
DOIBibTeX
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}, } - 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)
DOIBibTeX
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}, } - 3.
How Aromatic Are Molecular Nanorings? The Case of a Six-Porphyrin Nanoring**
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 2021 , 60 (45) , 24080-24088
DOIBibTeX
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}, } - 2.
How do the Huckel and Baird Rules Fade away in Annulenes?
MOLECULES , 2020 , 25 (3)
DOIBibTeX
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}, } - 1.
New electron delocalization tools to describe the aromaticity in porphyrinoids
PHYSICAL CHEMISTRY CHEMICAL PHYSICS , 2018 , 20 (4) , 2787-2796
DOIBibTeX
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}, }
