Research Group on Theoretical Chemistry of Molecular Materials

Description

The group's research activity focuses on the theoretical characterisation of the structural, electronic and self-assembly properties of molecular systems that act as electroactive/photoactive materials in Molecular Electronics devices (light emitting devices, photovoltaic cells, sensors, etc.). Since the performance of such devices is highly dependent on the physical processes taking place in the active layer (light absorption/emission, charge injection, charge and exciton transport, charge separation, etc.), a thorough understanding of the relationship between the constituent molecule structure of the active layer and its properties is crucial to understand the device performance and to design new materials to improve its performance. Quantum-chemical calculations are particularly useful for establishing structure-property relationships, for predicting the supramolecular organisation of molecules in the material, and for determining optical and charge and energy transport properties.

In particular, the group has worked extensively on the following types of molecular materials:

1) Macrocyclic compounds: porphyrins and phthalocyanines.
2) Conductive polymers: pi-conjugated polymers.
3) Pi-conjugated oligomers: aromatic oligothiophenes and quinoids.
4) Pi-conjugated donor/acceptor compounds: electron- and hole-bearing materials.
5) Fullerenes and supramolecular associates of fullerenes and nanotubes.
6) Electroluminescent systems: transition metal ion complexes.
7) Electroactive supramolecular polymers: structure, optical and transport properties.
8) Organic semiconductors: charge and energy transport properties.
9) Metal-organic networks (MOFs): structure and conductive properties.
10) Perovskite solar cells: organic electron/hole carriers and properties.

Goals CT

Characterisation and design of electroactive materials for molecular electronics using the theoretical chemistry tools.

Research lines

Electroluminescent systems based on transition metal ionic complexes
Theoretical design of transition metal ionic complexes for use as light-emitting materials in OLED (Organic Light-Emitting Diodes) and LEC (Light-Emitting Electrochemical Cells) electroluminescent devices.
Donor-acceptor systems for molecular electronics
Quantum-chemical characterisation of the structural, electronic and optical properties of pi-conjugated donor-acceptor systems used as electroactive materials in organic optoelectronic (light-generating) or photovoltaic (electricity-generating) devices.
Electroactive supramolecular polymers and associates
Theoretical study of the non-covalent interactions that determine the supramolecular organisation of electroactive molecules forming associates and polymers with conductive and optical properties of interest in molecular electronics.

Management

ORTI GUILLEN, ENRIQUE
PDI-Catedratic/a d'Universitat
Coordinador/a de Programa de Doctorat

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Scientific production by UV researcher

ORTI GUILLEN, ENRIQUE
PDI-Catedratic/a d'UniversitatCoordinador/a de Programa de Doctorat
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- M. Wielopolski; M. Marszalek; F. G. Brunetti; D. Joly; J. Calbo; J. Aragó; J.-E. Moser; R. Humphry-Baker ; S. M. Zakeeruddin; J. L. Delgado; M. Grätzel; E. Ortí; N. Martín.2016Synthesis and optoelectronic properties of chemically modified bi-fluorenylidenesJournal Of Materials Chemistry CVolume 4. Number 15.
- S. Keller; A. Pertegás; G. Longo; L. Martínez; J. Cerdá; J. M. Junquera-Hernández; A. Prescimone; E. C. Constable; C. E. Housecroft; E. Ortí; H. J. Bolink.2016Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 4. Number 16.
- J. Ponce; J. Aragó; I. Vayá; J. Gómez Magenti; S. Tatay; E. Ortí; E. Coronado.2016Research Group on Theoretical Chemistry of Molecular MaterialsEuropean Journal of Inorganic ChemistryVolume 12.
- C. D. Ertl; H. J. Bolink; C. E. Housecroft; E. C. Constable; E. Ortí; J. M. Junquera-Hernández; M. Neuburge; N. M. Shavaleev; M. K. Nazeeruddin; D. Vonlanthen.2016Research Group on Theoretical Chemistry of Molecular MaterialsEuropean Journal of Organic ChemistryNumber 11.
- J. Buendía; J. Calbo; F. García; J. Aragó; P. M. Viruela; E. Ortí; L. Sánchez.2016Helical supramolecular polymerization of C3-symmetric amides and retroamides: on the origin of cooperativity and handednessChemical CommunicationsVolume 52. Number 42.
- C. D. Ertl; L. Gil-Escrig; J. Cerdá; A. Pertegás; H. J. Bolink; J. M. Junquera-Hernández; A. Prescimone; M. Neuburger; E. C. Constable; E. Ortí; C. E. Housecroft.2016Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 45. Number 29.
- A. K. Pal; D. B. Cordes; A. M. Z. Slawin; C. Momblona; E. OrtÍ; I. D. W. Samuel; H. J. Bolink; E. Zysman-Colman.2016Research Group on Theoretical Chemistry of Molecular MaterialsInorganic ChemistryVolume 55. Number 20.
- A. M. Bünzli; A. Pertegás; C. Momblona; J. M. Junquera-Hernández; E. C. Constable; H. J. Bolink; E. Ortí; C. E. Housecroft.2016Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 45. Number 41.
- J. Calbo; R. Viruela; E. Ortí; J. Aragó.2016Relationship between electron affinity and half-wave reduction potential: a theoretical study on cyclic electron-acceptor compoundsChemphyschemVolume 17. Number 23.
- L. Moreira; J. Calbo; J. Aragó; B. M. Illescas; I. Nierengarten; B. Delavaux-Nicot; E. Ortí; N. Martín; J.-F. Nierengarten.2016Conjugated porphyrin dimers: cooperative effects and electronic communication in supramolecular ensembles with C60Journal of the American Chemical SocietyVolume 138. Number 47.
- C. D Ertl; C. Momblona; A. Pertegás; J. M. Junquera-Hernández; M.-G. La-Placa; A. Prescimone; E. Ortí; C. E. Housecroft; E. C Constable; H. J Bolink.2017Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 139. Number 8.
- M. Gallego; J. Calbo; R. M. Krick-Calderon; P. Pla; H.-C. Hsieh; E. M. Pérez; Y.-T. Wu; E. Ortí; D. M. Guldi; N. Martín.2017Complexation and electronic communication between corannulene-based buckybowls and a curved truxene-TTF donorChemistry-A European JournalVolume 23. Number 15.
- I. Zimmermann; J. Urieta-Mora; P. Gratia; J. Aragó; G. Grancini; A. Molina-Ontoria; E. Ortí; N. Martín; M.-K. Nazeeruddin.2017High-efficiency perovskite solar cells using molecularly engineered, thiophene-rich, hole-transporting materials: influence of alkyl chain length on power conversion efficiencyAdvanced Energy MaterialsVolume 7.
- I. García-Benito; I. Zimmermann; J. Urieta-Mora; J. Aragó; A. Molina-Ontoria; E. Ortí; N. Martín; M.-K. Nazeeruddin.2017Isomerism effect on the photovoltaic properties of benzotrithiophene-based hole-transporting materialsJournal Of Materials Chemistry aVolume 5.
- J. Buendía; J. Calbo; E. Ortí; L. Sánchez.2017Flexible chirality in self-assembled N-annulated perylenedicarboxamidesSmallVolume 13. Number 20.
- R. Sandoval-Torrientes; J. Calbo; D. García-Fresnadillo; J. Santos; E. Ortí; N. Martín.2017Rhodanine-based dyes absorbing in the entire visible spectrumOrganic Chemistry FrontiersVolume 4. Number 6.
- R. Sandoval-Torrientes; J. Calbo; W. Matsuda; W. Choi; J. Santos; S. Seki; E. Ortí; N. Martín.2017Efficient benzodithiophene/benzothiadiazole-based n-channel charge transportersChempluschemVolume 82. Number 2.
- J Calbo; J. C. Sancho-García; E. Ortí; J. Aragó.2017DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexesJournal of Computational ChemistryVolume 38. Number 21.
- J. Calbo; R. Viruela; J. Aragó; E. Ortí.2017Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materialsTheoretical Chemistry AccountsVolume 136. Number 6.
- A. K. Pal; D. B. Cordes; A. M. Z. Slawin; C. Momblona; A. Pertegás; J. M. Junquera-Hernández; E. Ortí; H. J. Bolink; E. Zysman-Colman.2017Research Group on Theoretical Chemistry of Molecular MaterialsRsc AdvancesVolume 7. Number 51.
- M. Martínez-Alonso; J. Cerdá; C. Momblona; A. Pertegás; J. M. Junquera-Hernández; A. Heras; A. M. Rodríguez; G. Espino; H. Bolink; E. Ortí.2017Research Group on Theoretical Chemistry of Molecular MaterialsInorganic ChemistryVolume 56. Number 17.
- M. Souto; J. Calbo; I. Ratera; E. Ortí; J. Veciana.2017Tetrathiafulvalene-polychlorotriphenylmethyl dyads: influence of bridge and open-shell characteristics on linear and nonlinear optical propertiesChemistry-A European JournalVolume 23. Number 46.
- J Calbo; A. López-Moreno; A. de Juan; J. Comer; E. Ortí; E. M. Pérez.2017Understanding noncovalent interactions of small molecules with carbon nanotubesChemistry-A European JournalVolume 23. Number 52.
- A. F. Henwood; A. K. Pal; D. B. Cordes; A. M. Z. Slawin; T. W. Rees; C. Momblona; A. Babaei; A. Pertegás; E. Ortí; H. J. Bolink; E. Baranoff; E. Zysman-Colman.2017Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 5. Number 37.
- M. Garrido; J. Calbo; L. Rodríguez-Pérez; J. Aragó; E. Ortí; M. A. Herranz; N. Martín.2017Non-covalent graphene nanobuds from mono- and tripodal binding motifsChemical CommunicationsVolume 53. Number 92.
- G. Szalóki; V. Croué; V. Carré; F. Aubriet; O. Alévêque; E. Levillain; M. Allain; J. Aragó; E. Ortí; S. Goeb; M. Sallé.2017Research Group on Theoretical Chemistry of Molecular MaterialsAngewandte ChemieVolume 56. Number 51.
- J. M. Junquera-Hernández; J. Escobar; E. Ortí.2018Electronic nature of the emitting triplet in SF5-substituted cationic Ir(III) complexesPolyhedronVolume 140.
- J. Calbo; J. C. Sancho-García; E. Ortí; J. Aragó.2018Quantum-chemical insights into the self-assembly of carbon-based supramolecular complexesMoleculesVolume 23. Number 1.
- J. Calbo; J. Aragó; R. A. Boto; J. Sánchez-Marín; E. Ortí; J. Contreras-García.2018Bending carbon nanoforms for supramolecular recognition: a topological study on hemifullerene-based aggregatesJournal of Physical Chemistry AVolume 122. Number 4.
- J. Calbo; A. Doncel-Giménez; J. Aragó; E. Ortí.2018Tuning the optical and electronic properties of perylene diimides through transversal core extensionTheoretical Chemistry AccountsVolume 137. Number 2.
- S. Díaz-Cabrera; Y. Dorca; J. Calbo; J. Aragó; R. Gómez; E. Ortí; L. Sánchez.2018Hierarchy of asymmetry at work: chain-dependent helix-to-helix interactions in supramolecular polymersChemistry-A European JournalVolume 24. Number 12.
- R. Sandoval-Torrientes; I. Zimmermann; J. Calbo; J. Aragó; J. Santos; E. Ortí; N. Martín; M. K. Nazeeruddin.2018Hole transporting materials based on benzodithiophene and dithienopyrrole cores for efficient perovskite solar cellsJournal Of Materials Chemistry aVolume 6. Number 14.
- S. Keller; F. Brunner; J. M. Junquera-Hernández; A. Pertegás; M.-G. La-Placa; A. Prescimone; E. C. Constable; H. J. Bolink; E. Ortí; C. E. Housecroft.2018Research Group on Theoretical Chemistry of Molecular MaterialsChempluschemVolume 83. Number 4.
- R. García; J. Calbo; R. Viruela; M. Á. Herranz; E. Ortí; N. Martín.2018The role of planarity versus nonplanarity in the electronic communication of TCAQ‐based push‐pull chromophoresChempluschemVolume 83. Number 4.
- I. García-Benito; I. Zimmermann; J. Urieta-Mora; J. Aragó; J. Calbo; J. Perles; A. Serrano; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2018Research Group on Theoretical Chemistry of Molecular MaterialsAdvanced Functional MaterialsVolume 28. Number 31.
- Y. Dorca; J. S. Valera; J. Cerdá; J. Aragó; R. Gómez; E. Ortí; L. Sánchez.2018Synergy of axial and point chirality to construct helical N-heterotriangulene-based supramolecular polymersChemnanomatVolume 4. Number 8.
- M. Alkan-Zambada; S. Keller; L. Martínez-Sarti; A. Prescimone; J. M. Junquera-Hernández; E. C. Constable; H. J. Bolink; M. Sessolo; E. Ortí; C. E. Housecroft.2018Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 6. Number 31.
- M. Souto; J. Romero; J. Calbo; I. J. Vitórica-Yrezábal; J. L. Zafra; J. Casado; E. Ortí; A. Walsh; G. Mínguez Espallargas.2018Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 140. Number 33.
- S. Keller; A. Prescimone; H. J. Bolink; M. Sessolo; G. Longo; L. Martinez-Sarti; J. M. Junquera-Hernández; E. C. Constable; E. Ortí; C. E. Housecroft.2018Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 47. Number 40.
- C. Momblona; C. D. Ertl; A. Pertegás; J. M. Junquera-Hernández; H. J. Bolink; E. C. Constable; M. Sessolo; E. Ortí; C. E. Housecroft.2018Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 6. Number 46.
- M. Martínez-Alonso; N. Busto; L. D. Aguirre; L. Berlanga; M. C. Carrión; J. V. Cuevas; A. M. Rodríguez; A. Carbayo; B. R. Manzano; E. Ortí, F. A. Jalón; B. García, G. Espino.2018Strong influence of the ancillary ligand over the photodynamic anticancer properties of neutral biscyclometalated IrIII complexes bearing 2-benzoazole-phenolatesChemistry-A European JournalVolume 24. Number 66.
- S. Krykun; V. Croué; M. Allain; Z. Voitenko; J. Aragó; E. Ortí; S. Goeb; M. Sallé.2018Tuning the electronic properties and the planarity degree in the π-extended TTF series: the prominent role of heteroatomsJournal Of Materials Chemistry CVolume 6. Number 48.
- F. Brunner; A. Babaei; A. Pertegás; J. M. Junquera-Hernández; A. Prescimone; E. C. Constable; H. J. Bolink; M. Sessolo; E. Ortí; C. E. Housecroft.2019Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 48. Number 2.
- M. Castillo-Vallés; E. Beltrán; J. Cerdá; J. Aragó; P. Romero; J. L. Serrano; E. Ortí; R. Giménez; T. Sierra.2019Research Group on Theoretical Chemistry of Molecular MaterialsChemnanomatVolume 5. Number 1.
- J. Urieta-Mora; I. García-Benito; I. Zimmermann; J. Aragó; P. D. García-Fernández; G. Grancini; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2019Research Group on Theoretical Chemistry of Molecular MaterialsHelvetica Chimica ActaVolume 104. Number 4.
- R. Sandoval-Torrientes; A. Gavrik; A. Isakova; A. Abudulimu; J. Calbo; J. Aragó; J. Santos; E. Ortí; N. Martín; V. Dyakonov; L. Lüer.2019Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 7. Number 22.
- J. Mateos-Gil; J. Calbo; L. Rodríguez-Pérez; M. A. Herranz; E. Ortí; N. Martín.2019Research Group on Theoretical Chemistry of Molecular MaterialsChempluschemVolume 84. Number 6.
- E. E. Greciano; J. Calbo; J. Buendía; J. Cerdá; J .Aragó; E. Ortí; L. Sánchez.2019Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 141. Number 18.
- J. Urieta-Mora; I. García-Benito; I. Zimmermann; J. Aragó; J. Calbo; G. Grancini; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2019Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 7. Number 22.
- A. Giussani; P. Pla; J. M. Junquera-Hernández; E. Ortí.2019Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 48. Number 26.
- J. Calbo; A. de Juan; J. Aragó; J. Villalva; N. Martín; E. M. Pérez; E. Ortí.2019Research Group on Theoretical Chemistry of Molecular MaterialsPhysical Chemistry Chemical PhysicsVolume 21. Number 22.
- N. Zink-Lorre; A. Doncel-Giménez; E. Font-Sanchis; J. Calbo; Á. Sastre-Santos; E. Ortí; F. Fernández-Lázaro.2019Research Group on Theoretical Chemistry of Molecular MaterialsOrganic Chemistry FrontiersVolume 6. Number 16.
- J. Urieta-Mora; I. Zimmermann; J. Aragó; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2019Research Group on Theoretical Chemistry of Molecular MaterialsChemistry of MaterialsVolume 31. Number 17.
- Y. Dorca; J. Cerdá; J. Aragó; E. Ortí; L. Sánchez.2019Research Group on Theoretical Chemistry of Molecular MaterialsChemistry of MaterialsVolume 31. Number 17.
- J. Urieta-Mora; I. García-Benito; I. Zimmermann; J. Aragó; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2020Research Group on Theoretical Chemistry of Molecular MaterialsJournal of Organic ChemistryVolume 85. Number 1.
- M. Privado; P. Malhotra; P. de la Cruz; R. Signal; J. Cerdá; J. Aragó; E. Ortí; G. D. Sharma; F. Langa.2020Research Group on Theoretical Chemistry of Molecular MaterialsSolar RrlVolume 4. Number 3.
- M. Garrido; M. K. Volland; P. W. Münich; L. Rodríguez-Pérez; J. Calbo; E. Ortí; M. A. Herranz; N. Martín; D. M. Guldi.2020Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 142. Number 4.
- N. Arnosti; F. Brunner; I. Susic; S. Keller; J. M. Junquera-Hernández; A. Prescimone; H. J. Bolink; M. Sessolo; E. Ortí; C. E. Housecroft; Edwin C. Constable.2020Research Group on Theoretical Chemistry of Molecular MaterialsAdvanced Optical MaterialsVolume 8. Number 10.
- S. Keller; A. Prescimone; M.-G. La Placa; J. M. Junquera-Hernández; H. J. Bolink; E. C. Constable; M. Sessolo; E. Ortí; C. E. Housecroft.2020Research Group on Theoretical Chemistry of Molecular MaterialsRsc AdvancesVolume 10.
- L. A. Illicachi; J. Urieta-Mora; J. Calbo; J. Aragó; C. Igci; I. García-Benito; C. Momblona; B. Insuasty; A. Ortiz; C. Roldán-Carmona; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2020Azatruxene-based, dumbbell-shaped, donor-π-bridge-donor hole-transporting materials for perovskite solar cellsChemistry-A European JournalVolume 26. Number 48.
- E. E. Greciano; J. Calbo; E. Ortí; L. Sánchez.2020Research Group on Theoretical Chemistry of Molecular MaterialsAngewandte ChemieVolume 59. Number 40.
- Y. Dorca; R. Sanchéz-Naya; J. Cerdá; J. Calbo; J. Aragó; R. Gómez; E. Ortí; L. Sanchez.2020Research Group on Theoretical Chemistry of Molecular MaterialsChemistry-A European JournalVolume 26. Number 64.
- M. J. Mayoral; J. Guilleme; J. Calbo; J. Aragó; F. Aparicio; E. Ortí; T. Torres; D. González-Rodríguez.2020Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 142. Number 50.
- B. Feringán; J. Cerdá; B. Diosdado; J. Aragó; E. Ortí; R. Gímenez; T. Sierra.2020Research Group on Theoretical Chemistry of Molecular MaterialsChemistry-A European JournalVolume 26. Number 66.
- M. Palacios-Corella; J. Ramos-Soriano; M. Souto; D.Ananias; J. Calbo; E. Ortí; B. M. Illescas; M. Clemente-León; N. Martín; E. Coronado.2021Research Group on Theoretical Chemistry of Molecular MaterialsChemical ScienceVolume 12.
- F. Orvay; J. Cerdá; C. Rotger; E. Ortí; J. Aragó; A. Costa; B. Soberats.2021Research Group on Theoretical Chemistry of Molecular MaterialsSmallVolume 17. Number 7.
- P. Gómez; S. Georgakopoulos; M. Más-Montoya; J. Cerdá; J. Pérez; E. Ortí; J. Aragó; D. Curiel.2021Research Group on Theoretical Chemistry of Molecular MaterialsAcs Applied Materials & InterfacesVolume 13. Number 7.
- R. Muñoz-Mármol; P. G. Boj; J. M. Villalvilla; J. A. Quintana; N. Zink-Lorre; A. Sastre-Santos; J. Aragó; E. Ortí; P. Baronas; D. Litvinas; S. Jursenas; F. Fernández-Lázaro; M. A. Díaz-García.2021Effect of substituents at imide positions on the laser performance of 1,7-bay-substituted perylenediimide dyesJournal of physical chemistry. C.Volume 125. Number 22.
- J. Santos; J. Calbo; R. Sandoval-Torrientes; I. García-Benito; H. Kanda; I. Zimmermann; J. Aragó; M. K. Nazeeruddin; E. Ortí; N. Martín.2021Research Group on Theoretical Chemistry of Molecular MaterialsAcs Applied Materials & InterfacesVolume 13. Number 24.
- P. Mayorga-Burrezo; F. Bejarano; J. Calbo; X. Zhao; J. A. De Sousa; V. Lloveras; M. R. Bryce; E. Ortí; J. Veciana; C. Rovira; N. Crivillers.2021Allocation of ambipolar charges on an organic diradical with a vinylene-phenylenediyne bridgeJournal Of Physical Chemistry LettersVolume 12. Number 26.
- L. A. Illicachi; J. Urieta-Mora; C. Momblona; A. Molina-Ontoria; J. Calbo; J. Aragó; B. Insuasty; A. Ortiz; E. Ortí; N. Martín; M. K. Nazeeruddin.2021Selenophene-based hole-transporting materials for perovskite solar cellsChempluschemVolume 86. Number 7.
- R. Caballero; M. Barrejón; J. Cerdá; Juan Aragó; S. Seetharaman; P. de la Cruz; E. Ortí; F. D'Souza; F. Langa.2021Self-assembly-directed organization of a fullerene-bisporphyrin into supramolecular giant donut structures for excited-state charge stabilizationJournal of the American Chemical SocietyVolume 143. Number 29.
- P. Gómez; J. Cerdá; M. Más-Montoya; S. Georgakopoulos; I. da Silva; A. García; E. Ortí; J. Aragó; D. Curiel.2021Effect of molecular geometry and extended conjugation on the performance of hydrogen-bonded semiconductors in organic thin-film field-effect transistorsJournal Of Materials Chemistry CVolume 9. Number 33.
- M. A. Martínez; A. Doncel-Giménez; J. Cerdá; J. Calbo; R. Rodríguez; J. Aragó; J. Crassous; E. Ortí; L. Sánchez.2021Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 143. Number 33.
- R. Caballero; J. Calbo; J. Aragó; P. de la Cruz; E. Ortí; N. V. Tkachenko; F. Langa.2021Enhanced electronic communication through a conjugated bridge in a porphyrin-fullerene donor-acceptor coupleJournal Of Materials Chemistry CVolume 9. Number 33.
- I Soriano-Díaz; Enrique Ortí; Angelo Giussani.2021Research Group on Theoretical Chemistry of Molecular MaterialsInorganic ChemistryVolume 60. Number 17.
- M. Garrido; E. Martínez-Periñán; J. Calbo; L. Rodríguez-Pérez; J. Aragó; E. Lorenzo; E. Ortí; N. Martín; M. A. Herranz.2021Supramolecular assembly of pyrene-tetrathiafulvalene hybrids on graphene: structure-property relationships and biosensing activityJournal Of Materials Chemistry CVolume 9. Number 33.
- P. Sebastiá-Luna; J. Calbo; N. Albiach-Sebastián; M. Sessolo; F. Palazón; E. Ortí; H. J. Bolink.2021Research Group on Theoretical Chemistry of Molecular MaterialsChemistry of MaterialsVolume 33. Number 20.
- J. Urieta-Mora; I. García-Benito; L. A. Illicachi; J. Calbo; J. Aragó; A. Molina-Ontoria; E. Ortí; N. Martín; M. K. Nazeeruddin.2021Improving the long-term stability of doped spiro-type hole-transporting materials in planar perovskite solar cellsSolar RrlVolume 5. Number 12.
- J. Cerdá; J. Calbo; E. Ortí; J. Aragó.2021Charge-separation and charge-recombination rate constants in a donor-acceptor buckybowl-based supramolecular complex: multistate and solvent effectsJournal of Physical Chemistry AVolume 125. Number 46.
- Y. Dorca; C. Naranjo; G. Ghosh; B. Soberats; J. Calbo; E. Ortí; G. Fernández; L. Sánchez.2022Research Group on Theoretical Chemistry of Molecular MaterialsChemical ScienceVolume 13. Number 1.
- María Vicent-Morales; María Esteve-Rochina; Joaquín Calbo; Enrique Ortí; Iñigo J. Vitórica-Yrezábal; Guillermo Mínguez Espallargas.2022Research Group on Theoretical Chemistry of Molecular MaterialsJournal of the American Chemical SocietyVolume 144. Number 20.
- M. del Cueto; C. Rawski-Furman; J. Aragó; E. Ortí; A. Troisi.2022Research Group on Theoretical Chemistry of Molecular MaterialsJournal of physical chemistry. C.Volume 126. Number 31.
- G. Valente; M. Esteve-Rochina; A. Paracana; A. Rodríguez-Diéguez; D. Choquesillo-Lazarte; E. Ortí; J. Calbo; M. Ilkaeva; L. Mafra; M. A. Hernández-Rodríguez; J. Rocha; H. Alves.2022Research Group on Theoretical Chemistry of Molecular MaterialsMolecular Systems Design & EngineeringVolume 7. Number 9.
- S. Bujosa; A. Doncel-Giménez; N. Bäumer; G. Fernández; E. Ortí; A. Costa; C. Rotger; J. Aragó; B. Soberats.2022Research Group on Theoretical Chemistry of Molecular MaterialsAngewandte ChemieVolume 61. Number 47.
- Daniel Aranda; Manuel A. Martínez; Enrique Ortí; Juan Aragó; Luis Sánchez.2023Research Group on Theoretical Chemistry of Molecular MaterialsOrganic Chemistry FrontiersVolume 10.
- M. Caicedo-Reina; M. Pérez-Escribano; J. Urieta-Mora; I. García-Benito; J. Calbo; A. Ortiz; B. Insuasty; A. Molina-Ontoria; E. Ortí; N. Martín.2023Research Group on Theoretical Chemistry of Molecular MaterialsJournal Of Materials Chemistry CVolume 11. Number 24.
- G. Valente; M. Esteve-Rochina; S. P. C. Alves; J. M. G. Martinho; E. Ortí; J. Calbo; F. A. Almeida Paz; J. Rocha; M. Souto.2023Research Group on Theoretical Chemistry of Molecular MaterialsInorganic ChemistryVolume 62. Number 20.
- V. García-López; N. Giaconi; L. Poggini; J. Calbo; A. Juhin; B. Cortigiani; J. Herrero-Martín; E. Ortí; M. Mannini; M. Clemente-León; E. Coronado.2023Research Group on Theoretical Chemistry of Molecular MaterialsAdvanced Functional Materials
- Iván Soriano-Díaz, Enrique Ortí and Angelo Giussani.2023Research Group on Theoretical Chemistry of Molecular MaterialsDalton TransactionsVolume 52. Number 30.
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