publications

2026

1. 

   Polypyridyl Ru(II) tamoxifen analogues: Estrogen receptor-targeted dual photodynamic and chemotherapeutic agents

   Guillermo Moreno-Alcántar, Claudia Schmidt, Darren Dennis Wragg, Riccardo Scotti, Iñigo Iribarren, Riccardo Bonsignore, Angela Casini, and Denise Lovison

   Journal of Inorganic Biochemistry, 2026

   DOI Bib

   @article{moreno2026rutam,
     title = {Polypyridyl {Ru}({II}) tamoxifen analogues: Estrogen receptor-targeted dual photodynamic and chemotherapeutic agents},
     author = {Moreno-Alc{\'a}ntar, Guillermo and Schmidt, Claudia and Wragg, Darren Dennis and Scotti, Riccardo and Iribarren, I{\~n}igo and Bonsignore, Riccardo and Casini, Angela and Lovison, Denise},
     journal = {Journal of Inorganic Biochemistry},
     year = {2026},
     volume = {277},
     pages = {113202},
     doi = {10.1016/j.jinorgbio.2025.113202},
   }

2. 

   A Dynamic Evaluation of Cisplatin Encapsulation into [Pd2L4]4+ Metallacages in Solution

   Julia A. Stebani, Iñigo Iribarren, Darren Wragg, Alessio Gagliardi, and Angela Casini

   ACS Nano Medicine, 2026

   DOI Bib

   @article{iribarren2026cisplatin,
     title = {A Dynamic Evaluation of Cisplatin Encapsulation into [{Pd}2{L}4]4+ Metallacages in Solution},
     author = {Stebani, Julia A. and Iribarren, I{\~n}igo and Wragg, Darren and Gagliardi, Alessio and Casini, Angela},
     journal = {ACS Nano Medicine},
     year = {2026},
     doi = {10.1021/acsnanomed.6c00024},
   }

2025

1. 

   In silico Catalyst Design Within Asymmetric Organocatalysis

   Iñigo Iribarren, Tim Renningholtz, and Cristina Trujillo

   In Enantioselective Organocatalysis: Catalysts, Reactions, and Applications, 2025

   DOI Bib

   @incollection{iribarren2025insilico,
     title = {In silico Catalyst Design Within Asymmetric Organocatalysis},
     author = {Iribarren, I{\~n}igo and Renningholtz, Tim and Trujillo, Cristina},
     booktitle = {Enantioselective Organocatalysis: Catalysts, Reactions, and Applications},
     publisher = {Wiley},
     year = {2025},
     pages = {225--261},
     doi = {10.1002/9783527845552.ch7},
   }

2. 

   Drug screening targeting TREM2-TYROBP transmembrane binding

   M. Cobas-Carreño, A. Esteban-Martos, L. Tomas-Gallardo, Iñigo Iribarren, L. Gonzalez-Palma, A. Rivera-Ramos, J. Elena-Guerra, E. Alarcon-Martin, R. Ruiz, M. J. Bravo, J. L. Venero, X. Morató, A. Ruiz, and J. L. Royo

   Molecular Medicine, 2025

   DOI Bib

   @article{cobas2025trem2,
     title = {Drug screening targeting {TREM}2-{TYROBP} transmembrane binding},
     author = {Cobas-Carre{\~n}o, M. and Esteban-Martos, A. and Tomas-Gallardo, L. and Iribarren, I{\~n}igo and Gonzalez-Palma, L. and Rivera-Ramos, A. and Elena-Guerra, J. and Alarcon-Martin, E. and Ruiz, R. and Bravo, M. J. and Venero, J. L. and Morat{\'o}, X. and Ruiz, A. and Royo, J. L.},
     journal = {Molecular Medicine},
     year = {2025},
     volume = {31},
     number = {1},
     pages = {171},
     doi = {10.1186/s10020-025-01229-y},
   }

3. 

   Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution

   Julia A. Stebani, Iñigo Iribarren, Gohar A. Siddiqui, Darren Wragg, Alessio Gagliardi, and Angela Casini

   Journal of Chemical Theory and Computation, 2025

   DOI Bib

   @article{iribarren2025workflow,
     title = {Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution},
     author = {Stebani, Julia A. and Iribarren, I{\~n}igo and Siddiqui, Gohar A. and Wragg, Darren and Gagliardi, Alessio and Casini, Angela},
     journal = {Journal of Chemical Theory and Computation},
     year = {2025},
     doi = {10.1021/acs.jctc.5c01465},
   }

2024

1. 

   Computational design for enantioselective CO2 capture: asymmetric frustrated Lewis pairs in epoxide transformations

   M. Ferrer, Iñigo Iribarren, T. Renningholtz, Ibon Alkorta, and Cristina Trujillo

   Beilstein Journal of Organic Chemistry, 2024

   DOI Bib

   @article{ferrer2024co2,
     title = {Computational design for enantioselective {CO}2 capture: asymmetric frustrated {Lewis} pairs in epoxide transformations},
     author = {Ferrer, M. and Iribarren, I{\~n}igo and Renningholtz, T. and Alkorta, Ibon and Trujillo, Cristina},
     journal = {Beilstein Journal of Organic Chemistry},
     year = {2024},
     doi = {10.3762/bjoc.20.224},
   }

2. 

   Computational Insights into Cinchona-Based Phase Transfer Catalysis for Asymmetric Conjugate Cyanation

   Iñigo Iribarren, M. Ferrer, Ibon Alkorta, and Cristina Trujillo

   European Journal of Organic Chemistry, 2024

   DOI Bib

   @article{iribarren2024cinchona,
     title = {Computational Insights into Cinchona-Based Phase Transfer Catalysis for Asymmetric Conjugate Cyanation},
     author = {Iribarren, I{\~n}igo and Ferrer, M. and Alkorta, Ibon and Trujillo, Cristina},
     journal = {European Journal of Organic Chemistry},
     year = {2024},
     doi = {10.1002/ejoc.202400329},
   }

3. 

   Revisiting ion-pair interactions in phase transfer catalysis: from ionic compounds to real catalyst systems

   Iñigo Iribarren, E. Mates, and Cristina Trujillo

   Dalton Transactions, 2024

   DOI Bib

   @article{iribarren2024ionpair,
     title = {Revisiting ion-pair interactions in phase transfer catalysis: from ionic compounds to real catalyst systems},
     author = {Iribarren, I{\~n}igo and Mates, E. and Trujillo, Cristina},
     journal = {Dalton Transactions},
     year = {2024},
     volume = {53},
     pages = {1322--1335},
     doi = {10.1039/D3DT03978A},
   }

2023

1. 

   Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor “Rules” but the Donor “Chooses”

   Marianne Rica Garcia, Iñigo Iribarren, Isabel Rozas, and Cristina Trujillo

   Chemistry – A European Journal, 2023

   DOI Bib

   @article{garcia2023hbonds,
     title = {Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor ``Rules'' but the Donor ``Chooses''},
     author = {Garcia, Marianne Rica and Iribarren, I{\~n}igo and Rozas, Isabel and Trujillo, Cristina},
     journal = {Chemistry -- A European Journal},
     year = {2023},
     doi = {10.1002/chem.202203577},
   }

2. 

   Influence of Lewis acids on the symmetric SN2 reaction

   Iñigo Iribarren, Cristina Trujillo, Goar Sánchez-Sanz, Eric Hénon, José Elguero, and Ibon Alkorta

   Theoretical Chemistry Accounts, 2023

   DOI Bib

   @article{iribarren2023lewis,
     title = {Influence of {Lewis} acids on the symmetric {SN}2 reaction},
     author = {Iribarren, I{\~n}igo and Trujillo, Cristina and S{\'a}nchez-Sanz, Goar and H{\'e}non, Eric and Elguero, Jos{\'e} and Alkorta, Ibon},
     journal = {Theoretical Chemistry Accounts},
     year = {2023},
     volume = {142},
     number = {8},
     pages = {81},
     doi = {10.1007/s00214-023-03013-9},
   }

3. 

   Evolution of design approaches in asymmetric organocatalysis over the last decade

   Nika Melnyk, Marianne Rica Garcia, Iñigo Iribarren, and Cristina Trujillo

   Tetrahedron Chem, 2023

   DOI Bib

   @article{melnyk2023evolution,
     title = {Evolution of design approaches in asymmetric organocatalysis over the last decade},
     author = {Melnyk, Nika and Garcia, Marianne Rica and Iribarren, I{\~n}igo and Trujillo, Cristina},
     journal = {Tetrahedron Chem},
     year = {2023},
     doi = {10.1016/j.tchem.2023.100035},
   }

2022

1. 

   Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts

   Iñigo Iribarren and Cristina Trujillo

   Journal of Chemical Information and Modeling, 2022

   DOI Bib

   @article{iribarren2022conformational,
     title = {Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts},
     author = {Iribarren, I{\~n}igo and Trujillo, Cristina},
     journal = {Journal of Chemical Information and Modeling},
     year = {2022},
     volume = {62},
     pages = {5568--5580},
     doi = {10.1021/acs.jcim.2c00934},
   }

2. 

   Catalyst design within asymmetric organocatalysis

   Iñigo Iribarren, Marianne Rica Garcia, and Cristina Trujillo

   Wiley Interdisciplinary Reviews: Computational Molecular Science, 2022

   DOI Bib

   @article{iribarren2022wires,
     title = {Catalyst design within asymmetric organocatalysis},
     author = {Iribarren, I{\~n}igo and Garcia, Marianne Rica and Trujillo, Cristina},
     journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
     year = {2022},
     volume = {12},
     doi = {10.1002/wcms.1616},
   }

3. 

   Theoretical Perspectives in Organocatalysis

   Nika Melnyk, Iñigo Iribarren, E. Mates-Torres, and Cristina Trujillo

   Chemistry – A European Journal, 2022

   DOI Bib

   @article{melnyk2022perspectives,
     title = {Theoretical Perspectives in Organocatalysis},
     author = {Melnyk, Nika and Iribarren, I{\~n}igo and Mates-Torres, E. and Trujillo, Cristina},
     journal = {Chemistry -- A European Journal},
     year = {2022},
     volume = {28},
     doi = {10.1002/chem.202201570},
   }

2021

1. 

   Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules

   Iñigo Iribarren, Goar Sánchez-Sanz, José Elguero, Ibon Alkorta, and Cristina Trujillo

   ChemistryOpen, 2021

   DOI Bib

   @article{coinage2021,
     title = {Reactivity of Coinage Metal Hydrides for the Production of {H}2 Molecules},
     author = {Iribarren, I{\~n}igo and S{\'a}nchez-Sanz, Goar and Elguero, Jos{\'e} and Alkorta, Ibon and Trujillo, Cristina},
     journal = {ChemistryOpen},
     year = {2021},
     doi = {10.1002/open.202100108},
   }

2. 

   Evaluation of Electron Density Shifts in Noncovalent Interactions

   Iñigo Iribarren, Goar Sánchez-Sanz, Ibon Alkorta, José Elguero, and Cristina Trujillo

   The Journal of Physical Chemistry A, 2021

   DOI Bib

   @article{iribarren2021eds,
     title = {Evaluation of Electron Density Shifts in Noncovalent Interactions},
     author = {Iribarren, I{\~n}igo and S{\'a}nchez-Sanz, Goar and Alkorta, Ibon and Elguero, Jos{\'e} and Trujillo, Cristina},
     journal = {The Journal of Physical Chemistry A},
     year = {2021},
     volume = {125},
     pages = {4741--4749},
     doi = {10.1021/acs.jpca.1c00830},
   }

2020

1. 

   Improving phase-transfer catalysis by enhancing non-covalent interactions

   Iñigo Iribarren and Cristina Trujillo

   Physical Chemistry Chemical Physics, 2020

   DOI Bib

   @article{iribarren2020ptc,
     title = {Improving phase-transfer catalysis by enhancing non-covalent interactions},
     author = {Iribarren, I{\~n}igo and Trujillo, Cristina},
     journal = {Physical Chemistry Chemical Physics},
     year = {2020},
     volume = {22},
     pages = {21015--21021},
     doi = {10.1039/D0CP02012E},
   }

2. 

   Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds

   Iñigo Iribarren, Goar Sánchez-Sanz, and Cristina Trujillo

   Molecules, 2020

   DOI Bib

   @article{molecules2020halogen,
     title = {Anion Recognition by Neutral and Cationic Iodotriazole Halogen Bonding Scaffolds},
     author = {Iribarren, I{\~n}igo and S{\'a}nchez-Sanz, Goar and Trujillo, Cristina},
     journal = {Molecules},
     year = {2020},
     doi = {10.3390/molecules25040798},
   }

2019

1. 

   Cations brought together by hydrogen bonds: The protonated pyridine–boronic acid dimer explained

   Iñigo Iribarren, M. M. Montero-Campillo, Ibon Alkorta, José Elguero, and D. Quiñonero

   Physical Chemistry Chemical Physics, 2019

   DOI Bib

   @article{iribarren2019cations,
     title = {Cations brought together by hydrogen bonds: The protonated pyridine--boronic acid dimer explained},
     author = {Iribarren, I{\~n}igo and Montero-Campillo, M. M. and Alkorta, Ibon and Elguero, Jos{\'e} and Qui{\~n}onero, D.},
     journal = {Physical Chemistry Chemical Physics},
     year = {2019},
     volume = {21},
     pages = {5796--5802},
     doi = {10.1039/c8cp07542e},
   }