Publications

Year

Group member

Tag

Mikel Loizate; Trân Ngọc Khanh Lê; Matias L. Picchio; Jon Zubeltzu; Elena Formoso; Tom Frömbgen; Barbara Kirchner; Thierry Tassaing; Elixabete Rezabal

Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy

Physical Chemistry Chemical Physics 2026 , 28 (28) , 17605-17614

DOI

BibTeX

@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},
}

ISoM-KT IT2067

Marta Costa Verdugo; Virginia Martínez-Martínez; Laura Hernandez-Fernandez; Francesca Re; Elixabete Rezabal; Luca Salassa

Reshaping Ru polypyridyl photochemistry with choline–geranate (CAGE) ionic liquids

Chemical Communications 2026 , 62 (55) , 13757-13761

DOI

BibTeX

@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},
}

ISoM-KT IT2067

Juan Felipe Huan Lew-Yee; Elixabete Rezabal; Xabier Lopez; Mario Piris; Jose M. Mercero

A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry

Journal of Chemical Education 2026 , 103 (7) , 3929-3937

DOI

BibTeX

@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},
}

NOFT-KT MatCat-KT ISoM-KT IT2067 Bio-KT

Manuel Eduardo Martinez Cartagena; Lucia Suarez; Aitor Ontoria; Francisca J. Benitez; Elixabete Rezabal; María Soledad Orellano; Marcelo Calderón; Cristián Huck‐Iriart; Agustin S. Picco; Matias L. Picchio; Ana Beloqui

Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis

Advanced Materials 2025

DOI

BibTeX

@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},
}

EJ1584 iSoM-KT IT2067

Marta Costa Verdugo; Giulia Sierri; Laura Hernandez-Fernandez; Elena Formoso; José I. Miranda; Francesco Saverio Sica; Alejandro H. Orrego; Alba González; Elixabete Rezabal; Francesca Re; Luca Salassa

Choline–geranate (CAGE) ionic liquids potentiate the anticancer activity of platinum-based drugs

Chem. Commun. 2025 , 61 (65) , 12167--12170

DOI

BibTeX

@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},
}

EJ1584 iSoM-KT

Jon Zubeltzu; Elixabete Rezabal

Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement

Phys. Chem. Chem. Phys. 2024 , 26 (43) , 27486--27497

DOI

BibTeX

@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},
}

iSoM-KT

Maria Jesus Móran Plata; Laura Marretta; Lander Gaztelumendi; German E. Pieslinger; Romina R. Carballo; Elixabete Rezabal; Giampaolo Barone; Virginia Martínez-Martínez; Alessio Terenzi; Luca Salassa

Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders

Inorg. Chem. 2024 , 63 (35) , 16362--16373

DOI

BibTeX

@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},
}

iSoM-KT

Andrew P. Abbott; Rob Atkin; Muhammad Dabai Bala; Stuart J. Brown; Duncan W. Bruce; Paola Carbone; Franca Castiglione; Margarida Costa Gomes; Jean-Francois Dufreche; Karen J. Edler; Andrew Feeney; Kateryna Goloviznina; Juan Luis Gomez-Estevez; Timothy S. Groves; Benworth Hansen; Rachel Hendrikse; Christian Holm; Pierre Illien; Roland Kjellander; Alexei Kornyshev; Claudio J. Margulis; Joshua Maurer; Shurui Miao; Susan Perkin; Elixabete Rezabal; Beatriz Rocha de Moraes; Bernhard Roling; Benjamin Rotenberg; Joshua Sangoro; Nicolas Schaeffer; Monika Schoenhoff; Karina Shimizu; John M. Slattery; Neave Taylor; Yasuhiro Umebayashi; Adriaan van den Bruinhorst; Masayoshi Watanabe; Fabian Zills

Structure and dynamics in dense ionic fluids: general discussion

FARADAY DISCUSSIONS 2024 , 253 (0) , 146-180

DOI

BibTeX

@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},
}

ISoM-KT

Rob Atkin; Duncan W. Bruce; Robert A. W. Dryfe; Emmanuelle Dubois; Karen J. Edler; Christopher E. Elgar; Andrew Feeney; Kateryna Goloviznina; Timothy S. Groves; Benworth Hansen; John D. Holbrey; Christian Holm; Alexei Kornyshev; Claudio J. Margulis; Daniel M. Markiewitz; Richard P. Matthews; Joshua Maurer; Shurui Miao; Frederik Philippi; Elixabete Rezabal; Bernhard Roling; Benjamin Rotenberg; Joshua Sangoro; Monika Schonhoff; John M. Slattery; Malgorzata Swadzba-Kwasny; Neave Taylor; Masayoshi Watanabe; Jake Yang

New directions in experiment and theory, interfaces, and interactions: general discussion

FARADAY DISCUSSIONS 2024 , 253 (0) , 493-509

DOI

BibTeX

@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},
}

ISoM-KT

Oksana Azpitarte; Ane Zudaire; Jon Uranga; Xabier Lopez; Luca Salassa; Elena Formoso; Elixabete Rezabal

One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**

ChemPhysChem 2023 , 24 (15)

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT

S. Scoditti; E. Dabbish; G. E. Pieslinger; E. Rezabal; X. Lopez; E. Sicilia; L. Salassa

Flavin-mediated photoactivation of Pt(iv) anticancer complexes: computational insights on the catalytic mechanism

Physical Chemistry Chemical Physics 2022 , 24 (9) , 5323-5329

DOI

BibTeX

@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},
}

EJ1584 iSoM-KT Bio-KT

J. M. Mercero; E. Rezabal; J. M. Ugalde; T. Weiske; J. L. Li

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

Chemphyschem 2022 , 23 (5)

DOI

BibTeX

@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},
}

EJ1584 ISoM-KT MatCat-KT

J. Gurruchaga-Pereda; V. Martinez-Martinez; E. Formoso; O. Azpitarte; E. Rezabal; X. Lopez; A. L. Cortajarena; L. Salassa

Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering

Journal of Physical Chemistry Letters 2021 , 12 (19) , 4504-4508

DOI

BibTeX

@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},
}

iSoM-KT Bio-KT

J. Zubeltzu; J. M. Matxain; E. Rezabal

Computational approach to (ZnS)i nanoclusters in ionic liquids

Physical Review E 2021 , 104 (2)

DOI

BibTeX

@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},
}

iSoM-KT POL-KT

J. Zubeltzu; E. Formoso; E. Rezabal

Lignin solvation by ionic liquids: The role of cation

Journal of Molecular Liquids 2020 , 303

DOI

BibTeX

@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},
}

iSoM-KT

J. Gurruchaga-Pereda; V. Martinez-Martinez; E. Rezabal; X. Lopez; C. Garino; F. Mancin; A. L. Cortajarena; L. Salassa

Flavin Bioorthogonal Photocatalysis Toward Platinum Substrates

Acs Catalysis 2020 , 10 (1) , 187-196

DOI

BibTeX

@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},
}

iSoM-KT Bio-KT

R. Gupta; E. Rezabal; G. Hasrack; G. Frison

Comparison of Chemical and Interpretative Methods: the Carbon-Boron pi-Bond as a Test Case**

Chemistry-a European Journal 2020 , 26 (71) , 17230-17241

DOI

BibTeX

@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},
}

ISoM-KT

Florian D'Accriscio; Alexia Ohleier; Emmanuel Nicolas; Matthieu Demange; Olivier Thillaye Du Boullay; Nathalie Saffon-Merceron; Marie Fustier-Boutignon; Elixabete Rezabal; Gilles Frison; Noel Nebra; Nicolas Mezailles

[(dcpp)Ni(η2-Arene)] Precursors: Synthesis, Reactivity, and Catalytic Application to the Suzuki-Miyaura Reaction

ORGANOMETALLICS 2020 , 39 (10) , 1688-1699

DOI

BibTeX

@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},
}

ISoM-KT

J. Pastor; E. Rezabal; A. Voituriez; J. F. Betzer; A. Marinetti; G. Frison

Revised Theoretical Model on Enantiocontrol in Phosphoric Acid Catalyzed H-Transfer Hydrogenation of Quinoline

Journal of Organic Chemistry 2018 , 83 (5) , 2779-2787

DOI

BibTeX

@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},
}

iSoM-KT

E. Rezabal; J. M. Ugalde; G. Frenking

The trans Effect in Palladium Phosphine Sulfonate Complexes

Journal of Physical Chemistry A 2017 , 121 (40) , 7709-7716

DOI

BibTeX

@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},
}

iSoM-KT

S. Alonso-de Castro; E. Ruggiero; A. Ruiz-de-Angulo; E. Rezabal; J. C. Mareque-Rivas; X. Lopez; F. Lopez-Gallego; L. Salassa

Riboflavin as a bioorthogonal photocatalyst for the activation of a Pt-IV prodrug

Chemical Science 2017 , 8 (6) , 4619-4625

DOI

BibTeX

@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},
}

iSoM-KT Bio-KT

Andreas A. Danopoulos; Pierre Braunstein; Kirill Yu. Monakhov; Jan van Leusen; Paul Koegerler; Martin Clemancey; Jean-Marc Latour; Anass Benayad; Moniek Tromp; Elixabete Rezabal; Gilles Frison

Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes: synthesis, reactivity and magnetism rationalized by an unexpected metal oxidation state

DALTON TRANSACTIONS 2017 , 46 (4) , 1163-1171

DOI

BibTeX

@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},
}

ISoM-KT

E. Rezabal; T. Schafer

Ionic liquids as solvents of polar and non-polar solutes: affinity and coordination

Physical Chemistry Chemical Physics 2015 , 17 (22) , 14588-14597

DOI

BibTeX

@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},
}

iSoM-KT

E. Rezabal; J. M. Asua; J. M. Ugalde

Homopolymerization of Ethylene by Palladium Phosphine Sulfonate Catalysts: The Role of Structural and Environmental Factors

Organometallics 2015 , 34 (1) , 373-380

DOI

BibTeX

@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},
}

iSoM-KT

Andreas A. Danopoulos; Pierre Braunstein; Elixabete Rezabal; Gilles Frison

Unprecedented directed lateral lithiations of tertiary carbons on NHC platforms

CHEMICAL COMMUNICATIONS 2015 , 51 (15) , 3049-3052

DOI

BibTeX

@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},
}

ISoM-KT

Elixabete Rezabal; Gilles Frison

Estimating π Binding Energy of N-Heterocyclic Carbenes: The Role of Polarization

JOURNAL OF COMPUTATIONAL CHEMISTRY 2015 , 36 (8) , 564-572

DOI

BibTeX

@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},
}

ISoM-KT

N. B. Luque; J. I. Mujika; E. Rezabal; J. M. Ugalde; X. Lopez

Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1:1 complexes

Physical Chemistry Chemical Physics 2014 , 16 (37) , 20107-20119

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT

I. Machado; V. C. Ozalp; E. Rezabal; T. Schafer

DNA Aptamers are Functional Molecular Recognition Sensors in Protic Ionic Liquids

Chemistry-a European Journal 2014 , 20 (37) , 11820-11825

DOI

BibTeX

@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},
}

ISoM-KT

J. I. Mujika; E. Rezabal; J. M. Mercero; F. Ruiperez; D. Costa; J. M. Ugalde; X. Lopez

Aluminium in Biological Environments: A Computational Approach

Computational and Structural Biotechnology Journal 2014 , 9 (15)

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT

E. Rezabal; F. Ruiperez; J. M. Ugalde

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

Physical Chemistry Chemical Physics 2013 , 15 (4) , 1148-1153

DOI

BibTeX

@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},
}

ISoM-KT POL-KT

E. Rezabal; T. Schafer

First Principle Approach to Solvation by Methylimidazolium-Based Ionic Liquids

Journal of Physical Chemistry B 2013 , 117 (2) , 553-562

DOI

BibTeX

@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},
}

ISoM-KT

E. Rezabal; J. Gauss; J. M. Matxain; R. Berger; M. Diefenbach; M. C. Holthausen

Quantum chemical assessment of the binding energy of CuO+

Journal of Chemical Physics 2011 , 134 (6)

DOI

BibTeX

@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},
}

ISoM-KT POL-KT

J. I. Mujika; X. Lopez; E. Rezabal; R. Castillo; S. Marti; V. Moliner; J. M. Ugalde

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

Journal of Inorganic Biochemistry 2011 , 105 (11) , 1446-1456

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT

J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde; L. Gagliardi

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer (vol 128, 194315, 2008)

Journal of Chemical Physics 2010 , 132 (13)

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT POL-KT

J. Larrucea; E. Rezabal; T. Marino; N. Russo; J. M. Ugalde

Ab Initio Study of Microsolvated Al3+-Aromatic Amino Acid Complexes

Journal of Physical Chemistry B 2010 , 114 (27) , 9017-9022

DOI

BibTeX

@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},
}

ISoM-KT

Elixabete Rezabal; Lucie Duchackova; Petr Milko; Max C. Holthausen; Jana Roithova

Ligand Effects on the [Cu(PhO)(PhOH)]+ Redox Active Complex

INORGANIC CHEMISTRY 2010 , 49 (18) , 8421-8429

DOI

BibTeX

@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},
}

ISoM-KT

J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde; L. Gagliardi

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Journal of Chemical Physics 2008 , 128 (19)

DOI

BibTeX

@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},
}

ISoM-KT Bio-KT POL-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

Protein side chains facilitate Mg/Al exchange in model protein binding sites

Chemphyschem 2007 , 8 (14) , 2119-2124

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

E. Rezabal; T. Marino; J. M. Mercero; N. Russo; J. M. Ugalde

Complexation of Al-III by aromatic amino acids in the gas phase

Inorganic Chemistry 2007 , 46 (16) , 6413-6419

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT

E. Rezabal; T. Marino; J. M. Mercero; N. Russo; J. M. Ugalde

Assessment of approximate density functional methods for the study of the interactions of Al(III) with aromatic amino acids

Journal of Chemical Theory and Computation 2007 , 3 (5) , 1830-1836

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

Journal of Inorganic Biochemistry 2007 , 101 (9) , 1192-1200

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

E. Rezabal; J. M. Mercero; X. Lopez; J. M. Ugalde

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

Journal of Inorganic Biochemistry 2006 , 100 (3) , 374-384

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT

C. M. Davidson; M. D. Gibson; E. Hamilton; B. H. MacGillivray; J. Reglinski; E. Rezabal

The long-term environmental behaviour of strontium and barium released from former mine workings in the granites of the Sunart region of Scotland, UK

CHEMOSPHERE 2005 , 58 (6) , 793-798

DOI

BibTeX

@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},
}

ISoM-KT

J. M. Mercero; J. M. Matxain; E. Rezabal; X. Lopez; J. M. Ugalde

The first solvation shell of aluminum(III) and magnesium(II) cations in a protein model environment

International Journal of Quantum Chemistry 2004 , 98 (4) , 409-424

DOI

BibTeX

@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},
}

ISoM-KT MatCat-KT Bio-KT POL-KT