Associate Prof. Elixabete Rezabal

@article{verdugo-2026-reshaping-ru-polypyridyl-photochemistry,
  title = {Reshaping Ru polypyridyl photochemistry with choline–geranate (CAGE) ionic liquids},
  author = {Marta Costa Verdugo and Virginia Martínez-Martínez and Laura Hernandez-Fernandez and Francesca Re and Elixabete Rezabal and Luca Salassa},
  journal = {Chemical Communications},
  year = {2026},
  volume = {62},
  number = {55},
  pages = {13757-13761},
  doi = {10.1039/d6cc02290a},
  url = {https://doi.org/10.1039/d6cc02290a},
}

@article{loizate-2026-hydrogen-bond-networks-and,
  title = {Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy},
  author = {Mikel Loizate and Trân Ngọc Khanh Lê and Matias L. Picchio and Jon Zubeltzu and Elena Formoso and Tom Frömbgen and Barbara Kirchner and Thierry Tassaing and Elixabete Rezabal},
  journal = {Physical Chemistry Chemical Physics},
  year = {2026},
  volume = {28},
  number = {28},
  pages = {17605-17614},
  doi = {10.1039/d6cp01217e},
  url = {https://doi.org/10.1039/d6cp01217e},
}

@article{lew-yee-2026-a-python-based-module,
  title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},
  author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}

@article{cartagena-2025-eutectozymes-as-soft-hybrid,
  title = {Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis},
  author = {Manuel Eduardo Martinez Cartagena and Lucia Suarez and Aitor Ontoria and Francisca J. Benitez and Elixabete Rezabal and María Soledad Orellano and Marcelo Calderón and Cristián Huck‐Iriart and Agustin S. Picco and Matias L. Picchio and Ana Beloqui},
  journal = {Advanced Materials},
  year = {2025},
  doi = {10.1002/adma.202517014},
  url = {https://doi.org/10.1002/adma.202517014},
}

@article{10-1039-d5cc02226f,
  title = {Choline–geranate (CAGE) ionic liquids potentiate the anticancer activity of platinum-based drugs},
  author = {Marta Costa Verdugo and Giulia Sierri and Laura Hernandez-Fernandez and Elena Formoso and José I. Miranda and Francesco Saverio Sica and Alejandro H. Orrego and Alba González and Elixabete Rezabal and Francesca Re and Luca Salassa},
  journal = {Chem. Commun.},
  year = {2025},
  volume = {61},
  number = {65},
  pages = {12167--12170},
  doi = {10.1039/d5cc02226f},
  url = {https://doi.org/10.1039/d5cc02226f},
}

@article{10-1039-d4fd90034k,
  title = {Structure and dynamics in dense ionic fluids: general discussion},
  author = {Andrew P. Abbott and Rob Atkin and Muhammad Dabai Bala and Stuart J. Brown and Duncan W. Bruce and Paola Carbone and Franca Castiglione and Margarida Costa Gomes and Jean-Francois Dufreche and Karen J. Edler and Andrew Feeney and Kateryna Goloviznina and Juan Luis Gomez-Estevez and Timothy S. Groves and Benworth Hansen and Rachel Hendrikse and Christian Holm and Pierre Illien and Roland Kjellander and Alexei Kornyshev and Claudio J. Margulis and Joshua Maurer and Shurui Miao and Susan Perkin and Elixabete Rezabal and Beatriz Rocha de Moraes and Bernhard Roling and Benjamin Rotenberg and Joshua Sangoro and Nicolas Schaeffer and Monika Schoenhoff and Karina Shimizu and John M. Slattery and Neave Taylor and Yasuhiro Umebayashi and Adriaan van den Bruinhorst and Masayoshi Watanabe and Fabian Zills},
  journal = {FARADAY DISCUSSIONS},
  year = {2024},
  volume = {253},
  number = {0},
  pages = {146-180},
  doi = {10.1039/d4fd90034k},
  url = {https://doi.org/10.1039/d4fd90034k},
}

@article{10-1039-d4cp03233k,
  title = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},
  author = {Jon Zubeltzu and Elixabete Rezabal},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2024},
  volume = {26},
  number = {43},
  pages = {27486--27497},
  doi = {10.1039/d4cp03233k},
  url = {https://doi.org/10.1039/d4cp03233k},
}

@article{10-1039-d4fd90037e,
  title = {New directions in experiment and theory, interfaces, and interactions: general discussion},
  author = {Rob Atkin and Duncan W. Bruce and Robert A. W. Dryfe and Emmanuelle Dubois and Karen J. Edler and Christopher E. Elgar and Andrew Feeney and Kateryna Goloviznina and Timothy S. Groves and Benworth Hansen and John D. Holbrey and Christian Holm and Alexei Kornyshev and Claudio J. Margulis and Daniel M. Markiewitz and Richard P. Matthews and Joshua Maurer and Shurui Miao and Frederik Philippi and Elixabete Rezabal and Bernhard Roling and Benjamin Rotenberg and Joshua Sangoro and Monika Schonhoff and John M. Slattery and Malgorzata Swadzba-Kwasny and Neave Taylor and Masayoshi Watanabe and Jake Yang},
  journal = {FARADAY DISCUSSIONS},
  year = {2024},
  volume = {253},
  number = {0},
  pages = {493-509},
  doi = {10.1039/d4fd90037e},
  url = {https://doi.org/10.1039/d4fd90037e},
}

@article{10-1021-acs-inorgchem-4c02314,
  title = {Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders},
  author = {Maria Jesus Móran Plata and Laura Marretta and Lander Gaztelumendi and German E. Pieslinger and Romina R. Carballo and Elixabete Rezabal and Giampaolo Barone and Virginia Martínez-Martínez and Alessio Terenzi and Luca Salassa},
  journal = {Inorg. Chem.},
  year = {2024},
  volume = {63},
  number = {35},
  pages = {16362--16373},
  doi = {10.1021/acs.inorgchem.4c02314},
  url = {https://doi.org/10.1021/acs.inorgchem.4c02314},
}

@article{10-1002-cphc-202300091,
  title = {One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**},
  author = {Oksana Azpitarte and Ane Zudaire and Jon Uranga and Xabier Lopez and Luca Salassa and Elena Formoso and Elixabete Rezabal},
  journal = {ChemPhysChem},
  year = {2023},
  volume = {24},
  number = {15},
  doi = {10.1002/cphc.202300091},
  url = {https://doi.org/10.1002/cphc.202300091},
}

@article{10-1039-d1cp05507k,
  title = {Flavin-mediated photoactivation of Pt(iv) anticancer complexes: computational insights on the catalytic mechanism},
  author = {S. Scoditti and E. Dabbish and G. E. Pieslinger and E. Rezabal and X. Lopez and E. Sicilia and L. Salassa},
  journal = {Physical Chemistry Chemical Physics},
  year = {2022},
  volume = {24},
  number = {9},
  pages = {5323-5329},
  doi = {10.1039/d1cp05507k},
  url = {https://doi.org/10.1039/d1cp05507k},
}

@article{10-1002-cphc-202100773,
  title = {Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2},
  author = {J. M. Mercero and E. Rezabal and J. M. Ugalde and T. Weiske and J. L. Li},
  journal = {Chemphyschem},
  year = {2022},
  volume = {23},
  number = {5},
  doi = {10.1002/cphc.202100773},
  url = {https://doi.org/10.1002/cphc.202100773},
}

@article{10-1021-acs-jpclett-1c00802,
  title = {Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering},
  author = {J. Gurruchaga-Pereda and V. Martinez-Martinez and E. Formoso and O. Azpitarte and E. Rezabal and X. Lopez and A. L. Cortajarena and L. Salassa},
  journal = {Journal of Physical Chemistry Letters},
  year = {2021},
  volume = {12},
  number = {19},
  pages = {4504-4508},
  doi = {10.1021/acs.jpclett.1c00802},
  url = {https://doi.org/10.1021/acs.jpclett.1c00802},
}

@article{10-1103-physreve-104-024604,
  title = {Computational approach to (ZnS)i nanoclusters in ionic liquids},
  author = {J. Zubeltzu and J. M. Matxain and E. Rezabal},
  journal = {Physical Review E},
  year = {2021},
  volume = {104},
  number = {2},
  doi = {10.1103/PhysRevE.104.024604},
  url = {https://doi.org/10.1103/PhysRevE.104.024604},
}

@article{10-1016-j-molliq-2020-112588,
  title = {Lignin solvation by ionic liquids: The role of cation},
  author = {J. Zubeltzu and E. Formoso and E. Rezabal},
  journal = {Journal of Molecular Liquids},
  year = {2020},
  volume = {303},
  doi = {10.1016/j.molliq.2020.112588},
  url = {https://doi.org/10.1016/j.molliq.2020.112588},
}

@article{10-1021-acscatal-9b02863,
  title = {Flavin Bioorthogonal Photocatalysis Toward Platinum Substrates},
  author = {J. Gurruchaga-Pereda and V. Martinez-Martinez and E. Rezabal and X. Lopez and C. Garino and F. Mancin and A. L. Cortajarena and L. Salassa},
  journal = {Acs Catalysis},
  year = {2020},
  volume = {10},
  number = {1},
  pages = {187-196},
  doi = {10.1021/acscatal.9b02863},
  url = {https://doi.org/10.1021/acscatal.9b02863},
}

@article{10-1002-chem-202001945,
  title = {Comparison of Chemical and Interpretative Methods: the Carbon-Boron pi-Bond as a Test Case**},
  author = {R. Gupta and E. Rezabal and G. Hasrack and G. Frison},
  journal = {Chemistry-a European Journal},
  year = {2020},
  volume = {26},
  number = {71},
  pages = {17230-17241},
  doi = {10.1002/chem.202001945},
  url = {https://doi.org/10.1002/chem.202001945},
}

@article{10-1021-acs-organomet-9b00834,
  title = {[(dcpp)Ni(η2-Arene)] Precursors: Synthesis, Reactivity, and Catalytic Application to the Suzuki-Miyaura Reaction},
  author = {Florian D'Accriscio and Alexia Ohleier and Emmanuel Nicolas and Matthieu Demange and Olivier Thillaye Du Boullay and Nathalie Saffon-Merceron and Marie Fustier-Boutignon and Elixabete Rezabal and Gilles Frison and Noel Nebra and Nicolas Mezailles},
  journal = {ORGANOMETALLICS},
  year = {2020},
  volume = {39},
  number = {10},
  pages = {1688-1699},
  doi = {10.1021/acs.organomet.9b00834},
  url = {https://doi.org/10.1021/acs.organomet.9b00834},
}

@article{10-1021-acs-joc-7b03248,
  title = {Revised Theoretical Model on Enantiocontrol in Phosphoric Acid Catalyzed H-Transfer Hydrogenation of Quinoline},
  author = {J. Pastor and E. Rezabal and A. Voituriez and J. F. Betzer and A. Marinetti and G. Frison},
  journal = {Journal of Organic Chemistry},
  year = {2018},
  volume = {83},
  number = {5},
  pages = {2779-2787},
  doi = {10.1021/acs.joc.7b03248},
  url = {https://doi.org/10.1021/acs.joc.7b03248},
}

@article{10-1021-acs-jpca-7b06856,
  title = {The trans Effect in Palladium Phosphine Sulfonate Complexes},
  author = {E. Rezabal and J. M. Ugalde and G. Frenking},
  journal = {Journal of Physical Chemistry A},
  year = {2017},
  volume = {121},
  number = {40},
  pages = {7709-7716},
  doi = {10.1021/acs.jpca.7b06856},
  url = {https://doi.org/10.1021/acs.jpca.7b06856},
}

@article{10-1039-c7sc01109a,
  title = {Riboflavin as a bioorthogonal photocatalyst for the activation of a Pt-IV prodrug},
  author = {S. Alonso-de Castro and E. Ruggiero and A. Ruiz-de-Angulo and E. Rezabal and J. C. Mareque-Rivas and X. Lopez and F. Lopez-Gallego and L. Salassa},
  journal = {Chemical Science},
  year = {2017},
  volume = {8},
  number = {6},
  pages = {4619-4625},
  doi = {10.1039/c7sc01109a},
  url = {https://doi.org/10.1039/c7sc01109a},
}

@article{10-1039-c6dt03565e,
  title = {Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes: synthesis, reactivity and magnetism rationalized by an unexpected metal oxidation state},
  author = {Andreas A. Danopoulos and Pierre Braunstein and Kirill Yu. Monakhov and Jan van Leusen and Paul Koegerler and Martin Clemancey and Jean-Marc Latour and Anass Benayad and Moniek Tromp and Elixabete Rezabal and Gilles Frison},
  journal = {DALTON TRANSACTIONS},
  year = {2017},
  volume = {46},
  number = {4},
  pages = {1163-1171},
  doi = {10.1039/c6dt03565e},
  url = {https://doi.org/10.1039/c6dt03565e},
}

@article{10-1039-c4cc08434a,
  title = {Unprecedented directed lateral lithiations of tertiary carbons on NHC platforms},
  author = {Andreas A. Danopoulos and Pierre Braunstein and Elixabete Rezabal and Gilles Frison},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2015},
  volume = {51},
  number = {15},
  pages = {3049-3052},
  doi = {10.1039/c4cc08434a},
  url = {https://doi.org/10.1039/c4cc08434a},
}

@article{10-1039-c5cp01774b,
  title = {Ionic liquids as solvents of polar and non-polar solutes: affinity and coordination},
  author = {E. Rezabal and T. Schafer},
  journal = {Physical Chemistry Chemical Physics},
  year = {2015},
  volume = {17},
  number = {22},
  pages = {14588-14597},
  doi = {10.1039/c5cp01774b},
  url = {https://doi.org/10.1039/c5cp01774b},
}

@article{10-1021-om5011947,
  title = {Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors},
  author = {E. Rezabal and J. M. Asua and J. M. Ugalde},
  journal = {Organometallics},
  year = {2015},
  volume = {34},
  number = {1},
  pages = {373-380},
  doi = {10.1021/om5011947},
  url = {https://doi.org/10.1021/om5011947},
}

@article{10-1002-jcc-23852,
  title = {Estimating π Binding Energy of N-Heterocyclic Carbenes: The Role of Polarization},
  author = {Elixabete Rezabal and Gilles Frison},
  journal = {JOURNAL OF COMPUTATIONAL CHEMISTRY},
  year = {2015},
  volume = {36},
  number = {8},
  pages = {564-572},
  doi = {10.1002/jcc.23852},
  url = {https://doi.org/10.1002/jcc.23852},
}

@article{10-1039-c4cp02770a,
  title = {Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes},
  author = {N. B. Luque and J. I. Mujika and E. Rezabal and J. M. Ugalde and X. Lopez},
  journal = {Physical Chemistry Chemical Physics},
  year = {2014},
  volume = {16},
  number = {37},
  pages = {20107-20119},
  doi = {10.1039/c4cp02770a},
  url = {https://doi.org/10.1039/c4cp02770a},
}

@article{10-1002-chem-201403354,
  title = {DNA Aptamers are Functional Molecular Recognition Sensors in Protic Ionic Liquids},
  author = {I. Machado and V. C. Ozalp and E. Rezabal and T. Schafer},
  journal = {Chemistry-a European Journal},
  year = {2014},
  volume = {20},
  number = {37},
  pages = {11820-11825},
  doi = {10.1002/chem.201403354},
  url = {https://doi.org/10.1002/chem.201403354},
}

@article{10-5936-csbj-201403002,
  title = {Aluminium in Biological Environments: A Computational Approach},
  author = {J. I. Mujika and E. Rezabal and J. M. Mercero and F. Ruiperez and D. Costa and J. M. Ugalde and X. Lopez},
  journal = {Computational and Structural Biotechnology Journal},
  year = {2014},
  volume = {9},
  number = {15},
  doi = {10.5936/csbj.201403002},
  url = {https://doi.org/10.5936/csbj.201403002},
}

@article{10-1039-c2cp43544f,
  title = {Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations},
  author = {E. Rezabal and F. Ruiperez and J. M. Ugalde},
  journal = {Physical Chemistry Chemical Physics},
  year = {2013},
  volume = {15},
  number = {4},
  pages = {1148-1153},
  doi = {10.1039/c2cp43544f},
  url = {https://doi.org/10.1039/c2cp43544f},
}

@article{10-1021-jp305379s,
  title = {First Principle Approach to Solvation by Methylimidazolium-Based Ionic Liquids},
  author = {E. Rezabal and T. Schafer},
  journal = {Journal of Physical Chemistry B},
  year = {2013},
  volume = {117},
  number = {2},
  pages = {553-562},
  doi = {10.1021/jp305379s},
  url = {https://doi.org/10.1021/jp305379s},
}

@article{10-1063-1-3537797,
  title = {Quantum chemical assessment of the binding energy of CuO+},
  author = {E. Rezabal and J. Gauss and J. M. Matxain and R. Berger and M. Diefenbach and M. C. Holthausen},
  journal = {Journal of Chemical Physics},
  year = {2011},
  volume = {134},
  number = {6},
  doi = {10.1063/1.3537797},
  url = {https://doi.org/10.1063/1.3537797},
}

@article{10-1016-j-jinorgbio-2011-07-019,
  title = {A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH},
  author = {J. I. Mujika and X. Lopez and E. Rezabal and R. Castillo and S. Marti and V. Moliner and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2011},
  volume = {105},
  number = {11},
  pages = {1446-1456},
  doi = {10.1016/j.jinorgbio.2011.07.019},
  url = {https://doi.org/10.1016/j.jinorgbio.2011.07.019},
}

@article{10-1063-1-3372793,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008)},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2010},
  volume = {132},
  number = {13},
  doi = {10.1063/1.3372793},
  url = {https://doi.org/10.1063/1.3372793},
}

@article{10-1021-ic100952q,
  title = {Ligand Effects on the [Cu(PhO)(PhOH)]+ Redox Active Complex},
  author = {Elixabete Rezabal and Lucie Duchackova and Petr Milko and Max C. Holthausen and Jana Roithova},
  journal = {INORGANIC CHEMISTRY},
  year = {2010},
  volume = {49},
  number = {18},
  pages = {8421-8429},
  doi = {10.1021/ic100952q},
  url = {https://doi.org/10.1021/ic100952q},
}

@article{10-1021-jp101874p,
  title = {Ab Initio Study of Microsolvated Al3+-Aromatic Amino Acid Complexes},
  author = {J. Larrucea and E. Rezabal and T. Marino and N. Russo and J. M. Ugalde},
  journal = {Journal of Physical Chemistry B},
  year = {2010},
  volume = {114},
  number = {27},
  pages = {9017-9022},
  doi = {10.1021/jp101874p},
  url = {https://doi.org/10.1021/jp101874p},
}

@article{10-1063-1-2920480,
  title = {Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer},
  author = {J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde and L. Gagliardi},
  journal = {Journal of Chemical Physics},
  year = {2008},
  volume = {128},
  number = {19},
  doi = {10.1063/1.2920480},
  url = {https://doi.org/10.1063/1.2920480},
}

@article{10-1002-cphc-200700335,
  title = {Protein side chains facilitate Mg/Al exchange in model protein binding sites},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Chemphyschem},
  year = {2007},
  volume = {8},
  number = {14},
  pages = {2119-2124},
  doi = {10.1002/cphc.200700335},
  url = {https://doi.org/10.1002/cphc.200700335},
}

@article{10-1021-ic7004776,
  title = {Complexation of Al-III by aromatic amino acids in the gas phase},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Inorganic Chemistry},
  year = {2007},
  volume = {46},
  number = {16},
  pages = {6413-6419},
  doi = {10.1021/ic7004776},
  url = {https://doi.org/10.1021/ic7004776},
}

@article{10-1021-ct700027n,
  title = {Assessment of approximate density functional methods for the study of the interactions of Al(III) with aromatic amino acids},
  author = {E. Rezabal and T. Marino and J. M. Mercero and N. Russo and J. M. Ugalde},
  journal = {Journal of Chemical Theory and Computation},
  year = {2007},
  volume = {3},
  number = {5},
  pages = {1830-1836},
  doi = {10.1021/ct700027n},
  url = {https://doi.org/10.1021/ct700027n},
}

@article{10-1016-j-jinorgbio-2007-06-010,
  title = {A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2007},
  volume = {101},
  number = {9},
  pages = {1192-1200},
  doi = {10.1016/j.jinorgbio.2007.06.010},
  url = {https://doi.org/10.1016/j.jinorgbio.2007.06.010},
}

@article{10-1016-j-jinorgbio-2005-12-007,
  title = {A study of the coordination shell of aluminum(III) and magnesium(II) in model protein of the complex formation and environments: Thermodynamics metal exchange reactions},
  author = {E. Rezabal and J. M. Mercero and X. Lopez and J. M. Ugalde},
  journal = {Journal of Inorganic Biochemistry},
  year = {2006},
  volume = {100},
  number = {3},
  pages = {374-384},
  doi = {10.1016/j.jinorgbio.2005.12.007},
  url = {https://doi.org/10.1016/j.jinorgbio.2005.12.007},
}

@article{10-1016-j-chemosphere-2004-08-101,
  title = {The long-term environmental behaviour of strontium and barium released from former mine workings in the granites of the Sunart region of Scotland, UK},
  author = {C. M. Davidson and M. D. Gibson and E. Hamilton and B. H. MacGillivray and J. Reglinski and E. Rezabal},
  journal = {CHEMOSPHERE},
  year = {2005},
  volume = {58},
  number = {6},
  pages = {793-798},
  doi = {10.1016/j.chemosphere.2004.08.101},
  url = {https://doi.org/10.1016/j.chemosphere.2004.08.101},
}

@article{10-1002-qua-20075,
  title = {The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment},
  author = {J. M. Mercero and J. M. Matxain and E. Rezabal and X. Lopez and J. M. Ugalde},
  journal = {International Journal of Quantum Chemistry},
  year = {2004},
  volume = {98},
  number = {4},
  pages = {409-424},
  doi = {10.1002/qua.20075},
  url = {https://doi.org/10.1002/qua.20075},
}