Publications

1. Lydia Armentia; Xabier López; David De Sancho

   Molecular determinants of arginine versus lysine cation–π interactions in biomolecular condensates

   Communications Chemistry 2026 , 9 (1) , 279

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   @article{armentia-2026-molecular-determinants-of-arginine,
     title = {Molecular determinants of arginine versus lysine cation–π interactions in biomolecular condensates},
     author = {Lydia Armentia and Xabier López and David De Sancho},
     journal = {Communications Chemistry},
     year = {2026},
     volume = {9},
     number = {1},
     pages = {279},
     doi = {10.1038/s42004-026-02075-7},
     url = {https://doi.org/10.1038/s42004-026-02075-7},
   }

   Bio-KT IT2067

2. 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

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   @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

3. Juan Carlos Jiménez-García; Fernando López-Gallego; Xabier López; David De Sancho

   MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini

   Journal of Chemical Information and Modeling 2026 , 66 (15) , 8683-8690

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   @article{jime-nez-garci-a-2026-martinisurf-automated-simulations-of,
     title = {MartiniSurf: Automated
   Simulations of Surface-Immobilized
   Biomolecular Systems with Martini},
     author = {Juan Carlos Jiménez-García and Fernando López-Gallego and Xabier López and David De Sancho},
     journal = {Journal of Chemical Information
   and Modeling},
     year = {2026},
     volume = {66},
     number = {15},
     pages = {8683-8690},
     doi = {10.1021/acs.jcim.6c00953},
     url = {https://doi.org/10.1021/acs.jcim.6c00953},
   }

   Bio-KT IT2067

4. Alba Rodriguez; Elena Formoso; Birgitta R. Knudsen; Cinzia Tesauro; Maria Fuertes; Concepcion Alonso

   Synthesis, Biological Evaluation, and Theoretical Study of Indenoquinolinylphosphine Oxide Derivatives as Topoisomerase 1 Inhibitors and Antiproliferative Agents

   ChemMedChem 2026 , 21 (5)

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   @article{10-1002-cmdc-202500751,
     title = {Synthesis, Biological Evaluation, and Theoretical Study of Indenoquinolinylphosphine Oxide Derivatives as Topoisomerase 1 Inhibitors and Antiproliferative Agents},
     author = {Alba Rodriguez and Elena Formoso and Birgitta R. Knudsen and Cinzia Tesauro and Maria Fuertes and Concepcion Alonso},
     journal = {ChemMedChem},
     year = {2026},
     volume = {21},
     number = {5},
     doi = {10.1002/cmdc.202500751},
     url = {https://doi.org/10.1002/cmdc.202500751},
   }

   Bio-KT IT2067

5. Emelin Luna; Ion Olazabal; Tobias de Somer; Pieter Nachtergaele; Xabier Lopez; Marta Ximenis; Steven de Meester; Haritz Sardon

   Solvent switch strategy to facilitate the downstream process of chemical recycling of plastics

   Resources, Conservation and Recycling 2026 , 226

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   @article{10-1016-j-resconrec-2025-108686,
     title = {Solvent switch strategy to facilitate the downstream process of chemical recycling of plastics},
     author = {Emelin Luna and Ion Olazabal and Tobias de Somer and Pieter Nachtergaele and Xabier Lopez and Marta Ximenis and Steven de Meester and Haritz Sardon},
     journal = {Resources, Conservation and Recycling},
     year = {2026},
     volume = {226},
     doi = {10.1016/j.resconrec.2025.108686},
     url = {https://doi.org/10.1016/j.resconrec.2025.108686},
   }

   Bio-KT IT2067

6. Juan Carlos Jiménez-García; Nicoll Zeballos; Fernando López-Gallego; Xabier López; David De Sancho

   Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations

   J. Phys. Chem. Lett. 2026 , 17 (7) , 2094--2102

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   @article{10-1021-acs-jpclett-5c03753,
     title = {Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations},
     author = {Juan Carlos Jiménez-García and Nicoll Zeballos and Fernando López-Gallego and Xabier López and David De Sancho},
     journal = {J. Phys. Chem. Lett.},
     year = {2026},
     volume = {17},
     number = {7},
     pages = {2094--2102},
     doi = {10.1021/acs.jpclett.5c03753},
     url = {https://doi.org/10.1021/acs.jpclett.5c03753},
   }

   Bio-KT IT2067

7. Amanda R. Guimarães; Óscar R. Ballesteros; Iván Rivilla; Irene Olaizola; Mikel Odriozola-Gimeno; Abel de Cózar; David de Sancho; Xabier Lopez; Jesus M. Banales; Fernando P. Cossío

   Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks

   J. Chem. Inf. Model. 2026 , 66 (1) , 668--683

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   @article{10-1021-acs-jcim-5c01654,
     title = {Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks},
     author = {Amanda R. Guimarães and Óscar R. Ballesteros and Iván Rivilla and Irene Olaizola and Mikel Odriozola-Gimeno and Abel de Cózar and David de Sancho and Xabier Lopez and Jesus M. Banales and Fernando P. Cossío},
     journal = {J. Chem. Inf. Model.},
     year = {2026},
     volume = {66},
     number = {1},
     pages = {668--683},
     doi = {10.1021/acs.jcim.5c01654},
     url = {https://doi.org/10.1021/acs.jcim.5c01654},
   }

   IT2067 Bio-KT

8. Eduardo V. Ludeña; Jesus M. Ugalde; Xabier Lopez; Louis-S. Bouchard; Vladimiro Mujica

   Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination

   The Journal of Chemical Physics 2025 , 163 (12)

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   @article{10-1063-5-0272982,
     title = {Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination},
     author = {Eduardo V. Ludeña and Jesus M. Ugalde and Xabier Lopez and Louis-S. Bouchard and Vladimiro Mujica},
     journal = {The Journal of Chemical Physics},
     year = {2025},
     volume = {163},
     number = {12},
     doi = {10.1063/5.0272982},
     url = {https://doi.org/10.1063/5.0272982},
   }

   EJ1584 Bio-KT

9. Nuria Muelas; Pablo Iruzubieta; Alberto Damborenea; Laura Pérez‐Fernández; Inmaculada Azorín; Juan Carlos Jiménez García; Ana Töpf; Pilar Martí; Lorena Fores‐Toribio; María Manterola; Rosana Blanco‐Mañez; Oihane Pikatza‐Menoio; Sonia Alonso‐Martín; Volker Straub; Aitziber L. Cortajarena; Adolfo López de Munain; David De Sancho; Lorea Blázquez; Juan J. Vilchez

   SNUPN ‐Related Muscular Dystrophy: Novel Phenotypic, Pathological and Functional Protein Insights

   Ann Clin Transl Neurol 2025

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   @article{10-1002-acn3-70211,
     title = {SNUPN ‐Related Muscular Dystrophy: Novel Phenotypic, Pathological and Functional Protein Insights},
     author = {Nuria Muelas and Pablo Iruzubieta and Alberto Damborenea and Laura Pérez‐Fernández and Inmaculada Azorín and Juan Carlos Jiménez García and Ana Töpf and Pilar Martí and Lorena Fores‐Toribio and María Manterola and Rosana Blanco‐Mañez and Oihane Pikatza‐Menoio and Sonia Alonso‐Martín and Volker Straub and Aitziber L. Cortajarena and Adolfo López de Munain and David De Sancho and Lorea Blázquez and Juan J. Vilchez},
     journal = {Ann Clin Transl Neurol},
     year = {2025},
     doi = {10.1002/acn3.70211},
     url = {https://doi.org/10.1002/acn3.70211},
   }

   EJ1584 Bio-KT

10. Asier Urriolabeitia; Julia Contreras-García; David De Sancho; Xabier López

    Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT

    J. Chem. Inf. Model. 2025 , 65 (19) , 10613--10623

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    @article{10-1021-acs-jcim-5c01501,
      title = {Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT},
      author = {Asier Urriolabeitia and Julia Contreras-García and David De Sancho and Xabier López},
      journal = {J. Chem. Inf. Model.},
      year = {2025},
      volume = {65},
      number = {19},
      pages = {10613--10623},
      doi = {10.1021/acs.jcim.5c01501},
      url = {https://doi.org/10.1021/acs.jcim.5c01501},
    }

    EJ1584 Bio-KT

11. Shivaprasad Achary Balahoju; Nicholus Bhattacharjee; Luis Lezama; Xabier Lopez; Pablo Salcedo-Abraira; Antonio Rodríguez-Diéguez; Daniel Reta

    Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases

    ACS Omega 2025 , 10 (22) , 23798--23807

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    @article{10-1021-acsomega-5c02989,
      title = {Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases},
      author = {Shivaprasad Achary Balahoju and Nicholus Bhattacharjee and Luis Lezama and Xabier Lopez and Pablo Salcedo-Abraira and Antonio Rodríguez-Diéguez and Daniel Reta},
      journal = {ACS Omega},
      year = {2025},
      volume = {10},
      number = {22},
      pages = {23798--23807},
      doi = {10.1021/acsomega.5c02989},
      url = {https://doi.org/10.1021/acsomega.5c02989},
    }

    EJ1584 Bio-KT

12. Irene Olaizola; Mikel Odriozola-Gimeno; Paula Olaizola; Francisco J. Caballero-Camino; Noelia Pastor-Toyos; Mireia Tena-Garitaonaindia; Ainhoa Lapitz; Beatriz Val; Amanda R. Guimaraes; Maitane Asensio; Maider Huici-Izagirre; Colin Rae; David de Sancho; Xabier Lopez; Pedro M. Rodrigues; Elisa Herraez; Oscar Briz; Laura Izquierdo-Sanchez; Aitziber Eleta-Lopez; Alexander M. Bittner; Ana Martinez-Amesti; Teresa Miranda; Sumera I. Ilyas; Chiara Braconi; Maria J. Perugorria; Luis Bujanda; Iván Rivilla; Jose J.G. Marin; Fernando P. Cossío; Jesus M. Banales

    New platinum derivatives selectively cause double-strand DNA breaks and death in naïve and cisplatin-resistant cholangiocarcinomas

    Journal of Hepatology 2025 , 83 (5) , 1077--1091

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    @article{10-1016-j-jhep-2025-04-034,
      title = {New platinum derivatives selectively cause double-strand DNA breaks and death in naïve and cisplatin-resistant cholangiocarcinomas},
      author = {Irene Olaizola and Mikel Odriozola-Gimeno and Paula Olaizola and Francisco J. Caballero-Camino and Noelia Pastor-Toyos and Mireia Tena-Garitaonaindia and Ainhoa Lapitz and Beatriz Val and Amanda R. Guimaraes and Maitane Asensio and Maider Huici-Izagirre and Colin Rae and David de Sancho and Xabier Lopez and Pedro M. Rodrigues and Elisa Herraez and Oscar Briz and Laura Izquierdo-Sanchez and Aitziber Eleta-Lopez and Alexander M. Bittner and Ana Martinez-Amesti and Teresa Miranda and Sumera I. Ilyas and Chiara Braconi and Maria J. Perugorria and Luis Bujanda and Iván Rivilla and Jose J.G. Marin and Fernando P. Cossío and Jesus M. Banales},
      journal = {Journal of Hepatology},
      year = {2025},
      volume = {83},
      number = {5},
      pages = {1077--1091},
      doi = {10.1016/j.jhep.2025.04.034},
      url = {https://doi.org/10.1016/j.jhep.2025.04.034},
    }

    EJ1584 Bio-KT

13. Xiang Xu; Luis Soriano-Agueda; Xabier López; Eloy Ramos-Cordoba; Eduard Matito

    How many distinct and reliable multireference diagnostics are there?

    The Journal of Chemical Physics 2025 , 162 (12)

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    @article{10-1063-5-0250636,
      title = {How many distinct and reliable multireference diagnostics are there?},
      author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},
      journal = {The Journal of Chemical Physics},
      year = {2025},
      volume = {162},
      number = {12},
      doi = {10.1063/5.0250636},
      url = {https://doi.org/10.1063/5.0250636},
    }

    EJ1584 QCD-KT Bio-KT

14. Jose Lanuza; Ángel Sanchez-Gonzalez; Xabier Lopez; Adria Gil

    How can polyoxometalates have phosphodiesterase Activity? Unravelling the catalytic effect of heptamolybdate in the hydrolysis of phosphodiester models

    Inorganic Chemistry Communications 2025 , 174 (174) , 113908

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    @article{10-1016-j-inoche-2025-113908,
      title = {How can polyoxometalates have phosphodiesterase Activity? Unravelling the catalytic effect of heptamolybdate in the hydrolysis of phosphodiester models},
      author = {Jose Lanuza and Ángel Sanchez-Gonzalez and Xabier Lopez and Adria Gil},
      journal = {Inorganic Chemistry Communications},
      year = {2025},
      volume = {174},
      number = {174},
      pages = {113908},
      doi = {10.1016/j.inoche.2025.113908},
      url = {https://doi.org/10.1016/j.inoche.2025.113908},
    }

    EJ1584 Bio-KT

15. D. Silva-Brea; J. Aduriz-Arrizabalaga; D. De Sancho; X. Lopez

    Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations

    Journal of Inorganic Biochemistry 2025 , 264 , 112807

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    @article{10-1016-j-jinorgbio-2024-112807,
      title = {Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations},
      author = {D. Silva-Brea and J. Aduriz-Arrizabalaga and D. De Sancho and X. Lopez},
      journal = {Journal of Inorganic Biochemistry},
      year = {2025},
      volume = {264},
      pages = {112807},
      doi = {10.1016/j.jinorgbio.2024.112807},
      url = {https://doi.org/10.1016/j.jinorgbio.2024.112807},
    }

    EJ1584 Bio-KT

16. David De Sancho; Xabier Lopez

    Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates

    ELIFE 2025 , 14 (RP104950)

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    @article{10-7554-elife-104950,
      title = {Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates},
      author = {David De Sancho and Xabier Lopez},
      journal = {ELIFE},
      year = {2025},
      volume = {14},
      number = {RP104950},
      doi = {10.7554/elife.104950},
      url = {https://doi.org/10.7554/elife.104950},
    }

    EJ1584 Bio-KT

17. Lisa-Marie Funk; Gereon Poschmann; Fabian Rabe von Pappenheim; Ashwin Chari; Kim M. Stegmann; Antje Dickmanns; Marie Wensien; Nora Eulig; Elham Paknia; Gabi Heyne; Elke Penka; Arwen R. Pearson; Carsten Berndt; Tobias Fritz; Sophia Bazzi; Jon Uranga; Ricardo A. Mata; Matthias Dobbelstein; Rolf Hilgenfeld; Ute Curth; Kai Tittmann

    Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design

    Nature Communications 2024 , 15 (1) , 411

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    @article{funk-2024-multiple-redox-switches-of,
      title = {Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design},
      author = {Lisa-Marie Funk and Gereon Poschmann and Fabian Rabe von Pappenheim and Ashwin Chari and Kim M. Stegmann and Antje Dickmanns and Marie Wensien and Nora Eulig and Elham Paknia and Gabi Heyne and Elke Penka and Arwen R. Pearson and Carsten Berndt and Tobias Fritz and Sophia Bazzi and Jon Uranga and Ricardo A. Mata and Matthias Dobbelstein and Rolf Hilgenfeld and Ute Curth and Kai Tittmann},
      journal = {Nature Communications},
      year = {2024},
      volume = {15},
      number = {1},
      pages = {411},
      doi = {10.1038/s41467-023-44621-0},
      url = {https://doi.org/10.1038/s41467-023-44621-0},
    }

    Bio-KT

18. Mario Piris; Xabier Lopez; Jesus M. Ugalde

    Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations

    J. Phys. Chem. Lett. 2024 , 15 , 12138-12143

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    @article{10-1021-acs-jpclett-4c03010,
      title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},
      author = {Mario Piris and Xabier Lopez and Jesus M. Ugalde},
      journal = {J. Phys. Chem. Lett.},
      year = {2024},
      volume = {15},
      pages = {12138-12143},
      doi = {10.1021/acs.jpclett.4c03010},
      url = {https://doi.org/10.1021/acs.jpclett.4c03010},
    }

    NOFT Bio-KT NOFT-KT

19. Alba Fernandez‐Calvo; Antonio Reifs; Laura Saa; Aitziber L. Cortajarena; David De Sancho; Raul Perez‐Jimenez

    The strongest protein binder is surprisingly labile

    Protein Science 2024 , 33 (7)

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    @article{10-1002-pro-5030,
      title = {The strongest protein binder is surprisingly labile},
      author = {Alba Fernandez‐Calvo and Antonio Reifs and Laura Saa and Aitziber L. Cortajarena and David De Sancho and Raul Perez‐Jimenez},
      journal = {Protein Science},
      year = {2024},
      volume = {33},
      number = {7},
      doi = {10.1002/pro.5030},
      url = {https://doi.org/10.1002/pro.5030},
    }

    Bio-KT

20. Fabian Hink; Julen Aduriz-Arrizabalaga; Xabier Lopez; Hiroaki Suga; David De Sancho; Joseph M. Rogers

    Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap

    J. Am. Chem. Soc. 2024 , 146 (35) , 24348--24357

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    @article{10-1021-jacs-4c05378,
      title = {Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap},
      author = {Fabian Hink and Julen Aduriz-Arrizabalaga and Xabier Lopez and Hiroaki Suga and David De Sancho and Joseph M. Rogers},
      journal = {J. Am. Chem. Soc.},
      year = {2024},
      volume = {146},
      number = {35},
      pages = {24348--24357},
      doi = {10.1021/jacs.4c05378},
      url = {https://doi.org/10.1021/jacs.4c05378},
    }

    Bio-KT

21. Mawadda Alghrably; Mohamed A. Tammam; Aikaterini Koutsaviti; Vassilios Roussis; Xabier Lopez; Giulia Bennici; Abeer Sharfalddin; Hanan Almahasheer; Carlos M. Duarte; Abdul-Hamid Emwas; Efstathia Ioannou; Mariusz Jaremko

    Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation

    Biomolecules 2024 , 14 (8)

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    @article{10-3390-biom14080951,
      title = {Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation},
      author = {Mawadda Alghrably and Mohamed A. Tammam and Aikaterini Koutsaviti and Vassilios Roussis and Xabier Lopez and Giulia Bennici and Abeer Sharfalddin and Hanan Almahasheer and Carlos M. Duarte and Abdul-Hamid Emwas and Efstathia Ioannou and Mariusz Jaremko},
      journal = {Biomolecules},
      year = {2024},
      volume = {14},
      number = {8},
      doi = {10.3390/biom14080951},
      url = {https://doi.org/10.3390/biom14080951},
    }

    Bio-KT

22. Antonio Reifs; Alba Fernandez-Calvo; Borja Alonso-Lerma; Jörg Schönfelder; David Franco; Mariano Ortega-Muñoz; Salvador Casares; Concepcion Jimenez-Lopez; Laura Saa; Aitziber L. Cortajarena; David De Sancho; Eider San Sebastian; Raul Perez-Jimenez

    High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4

    Journal of Biological Chemistry 2024 , 300 (4)

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    @article{10-1016-j-jbc-2024-107133,
      title = {High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4},
      author = {Antonio Reifs and Alba Fernandez-Calvo and Borja Alonso-Lerma and Jörg Schönfelder and David Franco and Mariano Ortega-Muñoz and Salvador Casares and Concepcion Jimenez-Lopez and Laura Saa and Aitziber L. Cortajarena and David De Sancho and Eider San Sebastian and Raul Perez-Jimenez},
      journal = {Journal of Biological Chemistry},
      year = {2024},
      volume = {300},
      number = {4},
      doi = {10.1016/j.jbc.2024.107133},
      url = {https://doi.org/10.1016/j.jbc.2024.107133},
    }

    Bio-KT

23. Pablo Iruzubieta; Alberto Damborenea; Mihaela Ioghen; Simon Bajew; Roberto Fernandez-Torrón; Ana Töpf; Álvaro Herrero-Reiriz; Diana Epure; Katharina Vill; Aurelio Hernández-Laín; María Manterola; Mikel Azkargorta; Oihane Pikatza-Menoio; Laura Pérez-Fernandez; Mikel García-Puga; Gisela Gaina; Alexandra Bastian; Ioana Streata; Maggie C Walter; Wolfgang Müller-Felber; Simone Thiele; Saioa Moragón; Nerea Bastida-Lertxundi; Aitziber López-Cortajarena; Felix Elortza; Gorka Gereñu; Sonia Alonso-Martin; Volker Straub; David de Sancho; Raluca Teleanu; Adolfo López de Munain; Lorea Blázquez

    Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features

    Brain 2024 , 147 (8) , 2867--2883

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    @article{10-1093-brain-awae046,
      title = {Biallelic variants in SNUPN cause a limb girdle muscular dystrophy with myofibrillar-like features},
      author = {Pablo Iruzubieta and Alberto Damborenea and Mihaela Ioghen and Simon Bajew and Roberto Fernandez-Torrón and Ana Töpf and Álvaro Herrero-Reiriz and Diana Epure and Katharina Vill and Aurelio Hernández-Laín and María Manterola and Mikel Azkargorta and Oihane Pikatza-Menoio and Laura Pérez-Fernandez and Mikel García-Puga and Gisela Gaina and Alexandra Bastian and Ioana Streata and Maggie C Walter and Wolfgang Müller-Felber and Simone Thiele and Saioa Moragón and Nerea Bastida-Lertxundi and Aitziber López-Cortajarena and Felix Elortza and Gorka Gereñu and Sonia Alonso-Martin and Volker Straub and David de Sancho and Raluca Teleanu and Adolfo López de Munain and Lorea Blázquez},
      journal = {Brain},
      year = {2024},
      volume = {147},
      number = {8},
      pages = {2867--2883},
      doi = {10.1093/brain/awae046},
      url = {https://doi.org/10.1093/brain/awae046},
    }

    Bio-KT

24. Maialen Iturralde; Magdalena Ripoll; Desiré di Silvio; Marta Gallego; Daniel A. Grajales‐Hernández; Xabier López; Lorena Betancor; Fernando López‐Gallego

    Artificial Spores as Multi‐Functional Biocatalysts to Perform Biosynthetic Cascades

    Adv Funct Materials 2024

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    @article{10-1002-adfm-202406097,
      title = {Artificial Spores as Multi‐Functional Biocatalysts to Perform Biosynthetic Cascades},
      author = {Maialen Iturralde and Magdalena Ripoll and Desiré di Silvio and Marta Gallego and Daniel A. Grajales‐Hernández and Xabier López and Lorena Betancor and Fernando López‐Gallego},
      journal = {Adv Funct Materials},
      year = {2024},
      doi = {10.1002/adfm.202406097},
      url = {https://doi.org/10.1002/adfm.202406097},
    }

    Bio-KT

25. Jon Uranga; Ricardo A. Mata

    The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis

    Journal of Chemical Information and Modeling 2023 , 63 (10) , 3118-3127

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    @article{uranga-2023-the-catalytic-mechanism-of,
      title = {The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis},
      author = {Jon Uranga and Ricardo A. Mata},
      journal = {Journal of Chemical Information and Modeling},
      year = {2023},
      volume = {63},
      number = {10},
      pages = {3118-3127},
      doi = {10.1021/acs.jcim.3c00241},
      url = {https://doi.org/10.1021/acs.jcim.3c00241},
    }

    Bio-KT

26. Ilze Lāce; Sophia Bazzi; Jon Uranga; Anastasiya Schirmacher; Ulf Diederichsen; Ricardo A. Mata; Nadja A. Simeth

    Modulating Secondary Structure Motifs Through Photo‐Labile Peptide Staples

    ChemBioChem 2023 , 24 (16) , e202300270

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    @article{l-ce-2023-modulating-secondary-structure-motifs,
      title = {Modulating Secondary Structure Motifs Through Photo‐Labile Peptide Staples},
      author = {Ilze Lāce and Sophia Bazzi and Jon Uranga and Anastasiya Schirmacher and Ulf Diederichsen and Ricardo A. Mata and Nadja A. Simeth},
      journal = {ChemBioChem},
      year = {2023},
      volume = {24},
      number = {16},
      pages = {e202300270},
      doi = {10.1002/cbic.202300270},
      url = {https://doi.org/10.1002/cbic.202300270},
    }

    Bio-KT

27. Jin Ye; Sophia Bazzi; Tobias Fritz; Kai Tittmann; Ricardo A. Mata; Jon Uranga

    Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**

    Angewandte Chemie International Edition 2023 , 62 (36) , e202304163

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    @article{ye-2023-mechanisms-of-cysteine-lysine,
      title = {Mechanisms of Cysteine‐Lysine Covalent Linkage—The Role of Reactive Oxygen Species and Competition with Disulfide Bonds**},
      author = {Jin Ye and Sophia Bazzi and Tobias Fritz and Kai Tittmann and Ricardo A. Mata and Jon Uranga},
      journal = {Angewandte Chemie International Edition},
      year = {2023},
      volume = {62},
      number = {36},
      pages = {e202304163},
      doi = {10.1002/anie.202304163},
      url = {https://doi.org/10.1002/anie.202304163},
    }

    Bio-KT

28. Jon Uranga; Fabian Rabe von Pappenheim; Kai Tittmann; Ricardo A. Mata

    Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study

    The Journal of Physical Chemistry B 2023 , 127 (44) , acs.jpcb.3c03137

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    @article{uranga-2023-dynamic-protonation-states-underlie,
      title = {Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study},
      author = {Jon Uranga and Fabian Rabe von Pappenheim and Kai Tittmann and Ricardo A. Mata},
      journal = {The Journal of Physical Chemistry B},
      year = {2023},
      volume = {127},
      number = {44},
      pages = {acs.jpcb.3c03137},
      doi = {10.1021/acs.jpcb.3c03137},
      url = {https://doi.org/10.1021/acs.jpcb.3c03137},
    }

    Bio-KT

29. Ines Martinez-Martin; Audrey Crousilles; Juan Pablo Ochoa; Diana Velazquez-Carreras; Simon A. Mortensen; Elias Herrero-Galan; Javier Delgado; Fernando Dominguez; Pablo Garcia-Pavia; David de Sancho; Matthias Wilmanns; Jorge Alegre-Cebollada

    Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy

    Cell Reports 2023 , 42 (12)

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    @article{10-1016-j-celrep-2023-113490,
      title = {Titin domains with reduced core hydrophobicity cause dilated cardiomyopathy},
      author = {Ines Martinez-Martin and Audrey Crousilles and Juan Pablo Ochoa and Diana Velazquez-Carreras and Simon A. Mortensen and Elias Herrero-Galan and Javier Delgado and Fernando Dominguez and Pablo Garcia-Pavia and David de Sancho and Matthias Wilmanns and Jorge Alegre-Cebollada},
      journal = {Cell Reports},
      year = {2023},
      volume = {42},
      number = {12},
      doi = {10.1016/j.celrep.2023.113490},
      url = {https://doi.org/10.1016/j.celrep.2023.113490},
    }

    Bio-KT

30. Ines Martinez-Martin; Audrey Crousilles; Elias Herrero-Galan; Diana Velazquez-Carreras; Simon A. Mortensen; Juan Pablo Ochoa; Pablo Garcia-Pavia; David de Sancho; Matthias Wilmanns; Jorge Alegre-Cebollada

    Structural basis of domain destabilization by dilated-cardiomyopathy-causing missense mutations in titin

    Biophysical Journal 2023 , 122 (3)

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    @article{10-1016-j-bpj-2022-11-1077,
      title = {Structural basis of domain destabilization by dilated-cardiomyopathy-causing missense mutations in titin},
      author = {Ines Martinez-Martin and Audrey Crousilles and Elias Herrero-Galan and Diana Velazquez-Carreras and Simon A. Mortensen and Juan Pablo Ochoa and Pablo Garcia-Pavia and David de Sancho and Matthias Wilmanns and Jorge Alegre-Cebollada},
      journal = {Biophysical Journal},
      year = {2023},
      volume = {122},
      number = {3},
      doi = {10.1016/j.bpj.2022.11.1077},
      url = {https://doi.org/10.1016/j.bpj.2022.11.1077},
    }

    Bio-KT

31. Julen Aduriz-Arrizabalaga; Jose M. Mercero; David De Sancho; Xabier Lopez

    Rules governing metal coordination in Aβ–Zn( ii ) complex models from quantum mechanical calculations

    Phys. Chem. Chem. Phys. 2023 , 25 (40) , 27618--27627

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    @article{10-1039-d3cp02070c,
      title = {Rules governing metal coordination in Aβ–Zn( ii ) complex models from quantum mechanical calculations},
      author = {Julen Aduriz-Arrizabalaga and Jose M. Mercero and David De Sancho and Xabier Lopez},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2023},
      volume = {25},
      number = {40},
      pages = {27618--27627},
      doi = {10.1039/d3cp02070c},
      url = {https://doi.org/10.1039/d3cp02070c},
    }

    MatCat-KT Bio-KT

32. 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)

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    @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

33. David Silva-Brea; David de Sancho; Xabier Lopez

    Influence of metal binding on the conformational landscape of neurofilament peptides

    Phys. Chem. Chem. Phys. 2023

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    @article{10-1039-d3cp03179a,
      title = {Influence of metal binding on the conformational landscape of neurofilament peptides},
      author = {David Silva-Brea and David de Sancho and Xabier Lopez},
      journal = {Phys. Chem. Chem. Phys.},
      year = {2023},
      doi = {10.1039/d3cp03179a},
      url = {https://doi.org/10.1039/d3cp03179a},
    }

    Bio-KT

34. X. Telleria-Allika; J. M. Mercero; J. M. Ugalde; X. Lopez; J. M. Matxain

    Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

    International Journal of Quantum Chemistry 2023 , 123 (5)

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    @article{10-1002-qua-27043,
      title = {Few electron systems confined in Gaussian potential wells and connection to Hooke atoms},
      author = {X. Telleria-Allika and J. M. Mercero and J. M. Ugalde and X. Lopez and J. M. Matxain},
      journal = {International Journal of Quantum Chemistry},
      year = {2023},
      volume = {123},
      number = {5},
      doi = {10.1002/qua.27043},
      url = {https://doi.org/10.1002/qua.27043},
    }

    MatCat-KT Bio-KT POL-KT

35. David Silva-Brea; David de Sancho; Xabier Lopez

    Entropy-enthalpy interplay in aluminum bound neurofilaments

    Biophysical Journal 2023 , 122 (3)

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    @article{10-1016-j-bpj-2022-11-1221,
      title = {Entropy-enthalpy interplay in aluminum bound neurofilaments},
      author = {David Silva-Brea and David de Sancho and Xabier Lopez},
      journal = {Biophysical Journal},
      year = {2023},
      volume = {122},
      number = {3},
      doi = {10.1016/j.bpj.2022.11.1221},
      url = {https://doi.org/10.1016/j.bpj.2022.11.1221},
    }

    Bio-KT

36. A. Reifs; I. R. Ortiz; A. O. Saa; J. Schonfelder; D. De Sancho; V. Munoz; R. Perez-Jimenez

    Compliant mechanical response of the ultrafast folding protein EnHD under force

    Communications Physics 2023 , 6 (1)

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    @article{10-1038-s42005-022-01125-5,
      title = {Compliant mechanical response of the ultrafast folding protein EnHD under force},
      author = {A. Reifs and I. R. Ortiz and A. O. Saa and J. Schonfelder and D. De Sancho and V. Munoz and R. Perez-Jimenez},
      journal = {Communications Physics},
      year = {2023},
      volume = {6},
      number = {1},
      doi = {10.1038/s42005-022-01125-5},
      url = {https://doi.org/10.1038/s42005-022-01125-5},
    }

    Bio-KT

37. X. Telleria-Allika; J. M. Ugalde; E. Matito; E. Ramos-Cordoba; M. Rodriuez-Mayorga; X. Lopez

    Aufbau principle and singlet-triplet gap in spherical Hooke atoms

    International Journal of Quantum Chemistry 2023 , 123 (3)

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    @article{10-1002-qua-27019,
      title = {Aufbau principle and singlet-triplet gap in spherical Hooke atoms},
      author = {X. Telleria-Allika and J. M. Ugalde and E. Matito and E. Ramos-Cordoba and M. Rodriuez-Mayorga and X. Lopez},
      journal = {International Journal of Quantum Chemistry},
      year = {2023},
      volume = {123},
      number = {3},
      doi = {10.1002/qua.27019},
      url = {https://doi.org/10.1002/qua.27019},
    }

    QCD-KT Bio-KT

38. Xiang Xu; Luis Soriano-Agueda; Xabier López; Eloy Ramos-Cordoba; Eduard Matito; Matito, Eduard; Ramos-Cordoba, Eloy; Salvador, Pedro

    All-Purpose Measure of Electron Correlation for Multireference Diagnostics

    J. Chem. Theory Comput. 2023 , 20 (2) , 721--727

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    @article{10-1021-acs-jctc-3c01073,
      title = {All-Purpose Measure of Electron Correlation for Multireference Diagnostics},
      author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito and Matito, Eduard and Ramos-Cordoba, Eloy and Salvador, Pedro},
      journal = {J. Chem. Theory Comput.},
      year = {2023},
      volume = {20},
      number = {2},
      pages = {721--727},
      doi = {10.1021/acs.jctc.3c01073},
      url = {https://doi.org/10.1021/acs.jctc.3c01073},
    }

    QCD-KT Bio-KT

39. Lisa-Marie Funk; Gereon Poschmann; Ashwin Chari; Fabian Rabe von Pappenheim; Kim-Maren Stegmann; Antje Dickmanns; Nora Eulig; Marie Wensien; Elham Paknia; Gabi Heyne; Elke Penka; Arwen R. Pearson; Carsten Berndt; Tobias Fritz; Sophia Bazzi; Jon Uranga; Ricardo A. Mata; Matthias Dobbelstein; Rolf Hilgenfeld; Ute Curth; Kai Tittmann

    Redox regulation of the SARS-CoV-2 main protease provides new opportunities for drug design

    2022

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    @article{funk-2022-redox-regulation-of-the,
      title = {Redox regulation of the SARS-CoV-2 main protease provides new opportunities for drug design},
      author = {Lisa-Marie Funk and Gereon Poschmann and Ashwin Chari and Fabian Rabe von Pappenheim and Kim-Maren Stegmann and Antje Dickmanns and Nora Eulig and Marie Wensien and Elham Paknia and Gabi Heyne and Elke Penka and Arwen R. Pearson and Carsten Berndt and Tobias Fritz and Sophia Bazzi and Jon Uranga and Ricardo A. Mata and Matthias Dobbelstein and Rolf Hilgenfeld and Ute Curth and Kai Tittmann},
      year = {2022},
      doi = {10.1101/2022.04.18.487732},
      url = {https://doi.org/10.1101/2022.04.18.487732},
    }

    Bio-KT

40. Sören Rindfleisch; Matthias Krull; Jon Uranga; Tobias Schmidt; Fabian Rabe von Pappenheim; Laura Liliana Kirck; Angeliki Balouri; Thomas Schneider; Ashwin Chari; Ronald Kluger; Gleb Bourenkov; Ulf Diederichsen; Ricardo A. Mata; Kai Tittmann

    Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5′-monophosphate decarboxylase catalysis

    Nature Catalysis 2022 , 5 (4) , 332-341

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    @article{rindfleisch-2022-ground-state-destabilization-by,
      title = {Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5′-monophosphate decarboxylase catalysis},
      author = {Sören Rindfleisch and Matthias Krull and Jon Uranga and Tobias Schmidt and Fabian Rabe von Pappenheim and Laura Liliana Kirck and Angeliki Balouri and Thomas Schneider and Ashwin Chari and Ronald Kluger and Gleb Bourenkov and Ulf Diederichsen and Ricardo A. Mata and Kai Tittmann},
      journal = {Nature Catalysis},
      year = {2022},
      volume = {5},
      number = {4},
      pages = {332-341},
      doi = {10.1038/s41929-022-00771-w},
      url = {https://doi.org/10.1038/s41929-022-00771-w},
    }

    Bio-KT

41. Fabian Rabe von Pappenheim; Marie Wensien; Jin Ye; Jon Uranga; Iker Irisarri; Jan de Vries; Lisa-Marie Funk; Ricardo A. Mata; Kai Tittmann

    Widespread occurrence of covalent lysine–cysteine redox switches in proteins

    Nature Chemical Biology 2022 , 18 (4) , 368-375

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    @article{pappenheim-2022-widespread-occurrence-of-covalent,
      title = {Widespread occurrence of covalent lysine–cysteine redox switches in proteins},
      author = {Fabian Rabe von Pappenheim and Marie Wensien and Jin Ye and Jon Uranga and Iker Irisarri and Jan de Vries and Lisa-Marie Funk and Ricardo A. Mata and Kai Tittmann},
      journal = {Nature Chemical Biology},
      year = {2022},
      volume = {18},
      number = {4},
      pages = {368-375},
      doi = {10.1038/s41589-021-00966-5},
      url = {https://doi.org/10.1038/s41589-021-00966-5},
    }

    Bio-KT

42. I. O. Luzuriaga; A. Sanchez-Gonzalez; W. Synoradzki; X. Lopez; A. Gil

    Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands

    Physical Chemistry Chemical Physics 2022 , 24 (42) , 25918-25929

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    @article{10-1039-d2cp02241a,
      title = {Unravelling the binding affinity and selectivity of molybdenum(ii) phenanthroline complexes with DNA G-quadruplexes by using linear-scaling DFT studies. The important role of ancillary ligands},
      author = {I. O. Luzuriaga and A. Sanchez-Gonzalez and W. Synoradzki and X. Lopez and A. Gil},
      journal = {Physical Chemistry Chemical Physics},
      year = {2022},
      volume = {24},
      number = {42},
      pages = {25918-25929},
      doi = {10.1039/d2cp02241a},
      url = {https://doi.org/10.1039/d2cp02241a},
    }

    EJ1584 Bio-KT

43. J. I. Lachowicz; G. Pichiri; M. Piludu; S. Fais; G. Orru; T. Congiu; M. Piras; G. Faa; D. Fanni; G. Dalla Torre; X. Lopez; K. Chandra; K. Szczepski; L. Jaremko; M. Ghosh; A. H. Emwas; M. Castagnola; M. Jaremko; E. Hannappel; P. Coni

    Thymosin beta 4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis

    International Journal of Molecular Sciences 2022 , 23 (1)

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    @article{10-3390-ijms23010551,
      title = {Thymosin beta 4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis},
      author = {J. I. Lachowicz and G. Pichiri and M. Piludu and S. Fais and G. Orru and T. Congiu and M. Piras and G. Faa and D. Fanni and G. Dalla Torre and X. Lopez and K. Chandra and K. Szczepski and L. Jaremko and M. Ghosh and A. H. Emwas and M. Castagnola and M. Jaremko and E. Hannappel and P. Coni},
      journal = {International Journal of Molecular Sciences},
      year = {2022},
      volume = {23},
      number = {1},
      doi = {10.3390/ijms23010551},
      url = {https://doi.org/10.3390/ijms23010551},
    }

    EJ1584 Bio-KT

44. X. Telleria-Allika; M. E. Azor; G. Francois; G. L. Bendazzoli; J. M. Matxain; X. Lopez; S. Evangelisti; J. A. Berger

    The Wigner localization of interacting electrons in a one-dimensional harmonic potential

    Journal of Chemical Physics 2022 , 157 (17)

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    @article{10-1063-5-0112413,
      title = {The Wigner localization of interacting electrons in a one-dimensional harmonic potential},
      author = {X. Telleria-Allika and M. E. Azor and G. Francois and G. L. Bendazzoli and J. M. Matxain and X. Lopez and S. Evangelisti and J. A. Berger},
      journal = {Journal of Chemical Physics},
      year = {2022},
      volume = {157},
      number = {17},
      doi = {10.1063/5.0112413},
      url = {https://doi.org/10.1063/5.0112413},
    }

    EJ1584 Bio-KT POL-KT

45. J. I. Lachowicz; A. Mateddu; P. Coni; C. Caltagirone; S. Murgia; D. Gibson; G. Torre; X. Lopez; F. Meloni; G. Pichiri

    Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes

    Dalton Transactions 2022

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    @article{10-1039-d2dt00111j,
      title = {Study of the DNA binding mechanism and in vitro activity against cancer cells of iron(iii) and aluminium(iii) kojic acid derivative complexes},
      author = {J. I. Lachowicz and A. Mateddu and P. Coni and C. Caltagirone and S. Murgia and D. Gibson and G. Torre and X. Lopez and F. Meloni and G. Pichiri},
      journal = {Dalton Transactions},
      year = {2022},
      doi = {10.1039/d2dt00111j},
      url = {https://doi.org/10.1039/d2dt00111j},
    }

    EJ1584 Bio-KT

46. I. O. Luzuriaga; S. Elleuchi; K. Jarraya; E. Artacho; X. Lopez; A. Gil

    Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

    Physical Chemistry Chemical Physics 2022 , 24 (19) , 11510-11519

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    @article{10-1039-d2cp00214k,
      title = {Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules},
      author = {I. O. Luzuriaga and S. Elleuchi and K. Jarraya and E. Artacho and X. Lopez and A. Gil},
      journal = {Physical Chemistry Chemical Physics},
      year = {2022},
      volume = {24},
      number = {19},
      pages = {11510-11519},
      doi = {10.1039/d2cp00214k},
      url = {https://doi.org/10.1039/d2cp00214k},
    }

    EJ1584 Bio-KT

47. D. De Sancho

    Phase separation in amino acid mixtures is governed by composition

    Biophysical Journal 2022 , 121 (21) , 4119-4127

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    @article{10-1016-j-bpj-2022-09-031,
      title = {Phase separation in amino acid mixtures is governed by composition},
      author = {D. De Sancho},
      journal = {Biophysical Journal},
      year = {2022},
      volume = {121},
      number = {21},
      pages = {4119-4127},
      doi = {10.1016/j.bpj.2022.09.031},
      url = {https://doi.org/10.1016/j.bpj.2022.09.031},
    }

    EJ1584 Bio-KT

48. R. Zarroug; B. Artetxe; B. Ayed; X. Lopez; N. Ribeiro; I. Correia; J. C. Pessoa

    New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules

    Dalton Transactions 2022 , 51 (21) , 8303-8317

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    @article{10-1039-d2dt00690a,
      title = {New phosphotetradecavanadate hybrids: crystal structure, DFT analysis, stability and binding interactions with bio-macromolecules},
      author = {R. Zarroug and B. Artetxe and B. Ayed and X. Lopez and N. Ribeiro and I. Correia and J. C. Pessoa},
      journal = {Dalton Transactions},
      year = {2022},
      volume = {51},
      number = {21},
      pages = {8303-8317},
      doi = {10.1039/d2dt00690a},
      url = {https://doi.org/10.1039/d2dt00690a},
    }

    EJ1584 Bio-KT

49. A. Urriolabeitia; D. De Sancho; X. Lopez

    Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters

    Journal of Physical Chemistry B 2022 , 126 (16) , 2959-2967

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    @article{10-1021-acs-jpcb-1c09911,
      title = {Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters},
      author = {A. Urriolabeitia and D. De Sancho and X. Lopez},
      journal = {Journal of Physical Chemistry B},
      year = {2022},
      volume = {126},
      number = {16},
      pages = {2959-2967},
      doi = {10.1021/acs.jpcb.1c09911},
      url = {https://doi.org/10.1021/acs.jpcb.1c09911},
    }

    EJ1584 Bio-KT

50. N. Almenara; M. A. Garralda; X. Lopez; J. M. Matxain; Z. Freixa; M. A. Huertos

    Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes

    Angewandte Chemie-International Edition 2022 , 61 (36)

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    @article{10-1002-anie-202204558,
      title = {Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes},
      author = {N. Almenara and M. A. Garralda and X. Lopez and J. M. Matxain and Z. Freixa and M. A. Huertos},
      journal = {Angewandte Chemie-International Edition},
      year = {2022},
      volume = {61},
      number = {36},
      doi = {10.1002/anie.202204558},
      url = {https://doi.org/10.1002/anie.202204558},
    }

    EJ1584 Bio-KT POL-KT

51. 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

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    @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

52. J. Lanuza; V. Postils; X. Lopez

    Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH(2) radical scavenging reaction as a test case

    Free Radical Biology and Medicine 2022 , 179 , 200-207

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    @article{10-1016-j-freeradbiomed-2021-12-308,
      title = {Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH(2) radical scavenging reaction as a test case},
      author = {J. Lanuza and V. Postils and X. Lopez},
      journal = {Free Radical Biology and Medicine},
      year = {2022},
      volume = {179},
      pages = {200-207},
      doi = {10.1016/j.freeradbiomed.2021.12.308},
      url = {https://doi.org/10.1016/j.freeradbiomed.2021.12.308},
    }

    EJ1584 Bio-KT

53. X. Telleria-Allika; J. M. Mercero; X. Lopez; J. M. Matxain

    Building machine learning assisted phase diagrams: Three chemically relevant examples

    Aip Advances 2022 , 12 (7)

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    @article{10-1063-5-0088784,
      title = {Building machine learning assisted phase diagrams: Three chemically relevant examples},
      author = {X. Telleria-Allika and J. M. Mercero and X. Lopez and J. M. Matxain},
      journal = {Aip Advances},
      year = {2022},
      volume = {12},
      number = {7},
      doi = {10.1063/5.0088784},
      url = {https://doi.org/10.1063/5.0088784},
    }

    EJ1584 MatCat-KT Bio-KT POL-KT

54. Jon Uranga; Lukas Hasecke; Jonny Proppe; Jan Fingerhut; Ricardo A. Mata

    Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome

    Journal of Chemical Information and Modeling 2021 , 61 (4) , 1942-1953

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    @article{uranga-2021-theoretical-studies-of-the,
      title = {Theoretical Studies of the Acid–Base Equilibria in a Model Active Site of the Human 20S Proteasome},
      author = {Jon Uranga and Lukas Hasecke and Jonny Proppe and Jan Fingerhut and Ricardo A. Mata},
      journal = {Journal of Chemical Information and Modeling},
      year = {2021},
      volume = {61},
      number = {4},
      pages = {1942-1953},
      doi = {10.1021/acs.jcim.0c01459},
      url = {https://doi.org/10.1021/acs.jcim.0c01459},
    }

    Bio-KT

55. Marie Wensien; Fabian Rabe von Pappenheim; Lisa-Marie Funk; Patrick Kloskowski; Ute Curth; Ulf Diederichsen; Jon Uranga; Jin Ye; Pan Fang; Kuan-Ting Pan; Henning Urlaub; Ricardo A. Mata; Viktor Sautner; Kai Tittmann

    A lysine–cysteine redox switch with an NOS bridge regulates enzyme function

    Nature 2021 , 593 (7859) , 460-464

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    @article{wensien-2021-a-lysine-cysteine-redox,
      title = {A lysine–cysteine redox switch with an NOS bridge regulates enzyme function},
      author = {Marie Wensien and Fabian Rabe von Pappenheim and Lisa-Marie Funk and Patrick Kloskowski and Ute Curth and Ulf Diederichsen and Jon Uranga and Jin Ye and Pan Fang and Kuan-Ting Pan and Henning Urlaub and Ricardo A. Mata and Viktor Sautner and Kai Tittmann},
      journal = {Nature},
      year = {2021},
      volume = {593},
      number = {7859},
      pages = {460-464},
      doi = {10.1038/s41586-021-03513-3},
      url = {https://doi.org/10.1038/s41586-021-03513-3},
    }

    Bio-KT

56. F. F. Martins; A. Sanchez-Gonzalez; J. Lanuza; H. N. Miras; X. Lopez; N. A. Bandeira; A. Gil

    Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**

    Chemistry-a European Journal 2021 , 27 (35) , 8977-8984

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    @article{10-1002-chem-202004989,
      title = {Probing the Catalytically Active Species in POM-Catalysed DNA-Model Hydrolysis**},
      author = {F. F. Martins and A. Sanchez-Gonzalez and J. Lanuza and H. N. Miras and X. Lopez and N. A. Bandeira and A. Gil},
      journal = {Chemistry-a European Journal},
      year = {2021},
      volume = {27},
      number = {35},
      pages = {8977-8984},
      doi = {10.1002/chem.202004989},
      url = {https://doi.org/10.1002/chem.202004989},
    }

    Bio-KT

57. A. Sanchez-Gonzalez; N. A. G. Bandeira; I. O. Luzuriaga; F. F. Martins; S. Elleuchi; K. Jarraya; J. Lanuza; X. Lopez; M. J. Calhorda; A. Gil

    New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes

    Molecules 2021 , 26 (16)

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    @article{10-3390-molecules26164737,
      title = {New Insights on the Interaction of Phenanthroline Based Ligands and Metal Complexes and Polyoxometalates with Duplex DNA and G-Quadruplexes},
      author = {A. Sanchez-Gonzalez and N. A. G. Bandeira and I. O. Luzuriaga and F. F. Martins and S. Elleuchi and K. Jarraya and J. Lanuza and X. Lopez and M. J. Calhorda and A. Gil},
      journal = {Molecules},
      year = {2021},
      volume = {26},
      number = {16},
      doi = {10.3390/molecules26164737},
      url = {https://doi.org/10.3390/molecules26164737},
    }

    Bio-KT

58. J. Lanuza; A. Sanchez-Gonzalez; N. A. G. Bandeira; X. Lopez; A. Gil

    Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2C12(DMF)(2)

    Inorganic Chemistry 2021 , 60 (15) , 11177-11191

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    @article{10-1021-acs-inorgchem-1c01088,
      title = {Mechanistic Insights into Promoted Hydrolysis of Phosphoester Bonds by MoO2C12(DMF)(2)},
      author = {J. Lanuza and A. Sanchez-Gonzalez and N. A. G. Bandeira and X. Lopez and A. Gil},
      journal = {Inorganic Chemistry},
      year = {2021},
      volume = {60},
      number = {15},
      pages = {11177-11191},
      doi = {10.1021/acs.inorgchem.1c01088},
      url = {https://doi.org/10.1021/acs.inorgchem.1c01088},
    }

    Bio-KT

59. I. Mitxelena; X. Lopez; D. Sancho

    Markov state models from hierarchical density-based assignment

    Journal of Chemical Physics 2021 , 155 (5)

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    @article{10-1063-5-0056748,
      title = {Markov state models from hierarchical density-based assignment},
      author = {I. Mitxelena and X. Lopez and D. Sancho},
      journal = {Journal of Chemical Physics},
      year = {2021},
      volume = {155},
      number = {5},
      doi = {10.1063/5.0056748},
      url = {https://doi.org/10.1063/5.0056748},
    }

    Bio-KT

60. J. I. Lachowicz; D. Todde; K. Aberamchuk; G. Picci; S. Murgia; V. M. Nurchi; M. Klepka; D. Kalinowska; G. Dalla Torre; J. Mujika; X. Lopez; C. Caltagirone

    Kojic acid derivatives as double face ligands for metal and phosphate ions

    Journal of Inorganic Biochemistry 2021 , 222

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    @article{10-1016-j-jinorgbio-2021-111520,
      title = {Kojic acid derivatives as double face ligands for metal and phosphate ions},
      author = {J. I. Lachowicz and D. Todde and K. Aberamchuk and G. Picci and S. Murgia and V. M. Nurchi and M. Klepka and D. Kalinowska and G. Dalla Torre and J. Mujika and X. Lopez and C. Caltagirone},
      journal = {Journal of Inorganic Biochemistry},
      year = {2021},
      volume = {222},
      doi = {10.1016/j.jinorgbio.2021.111520},
      url = {https://doi.org/10.1016/j.jinorgbio.2021.111520},
    }

    Bio-KT

61. 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

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    @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

62. D. J. Reilley; J. T. Fuller; M. R. Nechay; M. Victor; W. Li; J. D. Ruberry; J. I. Mujika; X. Lopez; A. N. Alexandrova

    Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

    Biophysical Journal 2020 , 118 (12) , 2979-2988

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    @article{10-1016-j-bpj-2020-05-006,
      title = {Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin},
      author = {D. J. Reilley and J. T. Fuller and M. R. Nechay and M. Victor and W. Li and J. D. Ruberry and J. I. Mujika and X. Lopez and A. N. Alexandrova},
      journal = {Biophysical Journal},
      year = {2020},
      volume = {118},
      number = {12},
      pages = {2979-2988},
      doi = {10.1016/j.bpj.2020.05.006},
      url = {https://doi.org/10.1016/j.bpj.2020.05.006},
    }

    Bio-KT

63. R. Grande-Aztatzi; E. Formoso; J. I. Mujika; D. Sancho; X. Lopez

    Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

    Journal of Inorganic Biochemistry 2020 , 210

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    @article{10-1016-j-jinorgbio-2020-111169,
      title = {Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation},
      author = {R. Grande-Aztatzi and E. Formoso and J. I. Mujika and D. Sancho and X. Lopez},
      journal = {Journal of Inorganic Biochemistry},
      year = {2020},
      volume = {210},
      doi = {10.1016/j.jinorgbio.2020.111169},
      url = {https://doi.org/10.1016/j.jinorgbio.2020.111169},
    }

    Bio-KT

64. J. I. Lachowicz; G. Dalla Torre; R. Cappai; E. Randaccio; V. M. Nurchi; R. Bachor; Z. Szewczuk; L. Jaremko; M. Jaremko; M. B. Pisano; S. Cosentino; G. Orru; A. Ibba; J. Mujika; X. Lopez

    Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents

    Dalton Transactions 2020 , 49 (9) , 2862-2879

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    @article{10-1039-c9dt04545g,
      title = {Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents},
      author = {J. I. Lachowicz and G. Dalla Torre and R. Cappai and E. Randaccio and V. M. Nurchi and R. Bachor and Z. Szewczuk and L. Jaremko and M. Jaremko and M. B. Pisano and S. Cosentino and G. Orru and A. Ibba and J. Mujika and X. Lopez},
      journal = {Dalton Transactions},
      year = {2020},
      volume = {49},
      number = {9},
      pages = {2862-2879},
      doi = {10.1039/c9dt04545g},
      url = {https://doi.org/10.1039/c9dt04545g},
    }

    Bio-KT

65. C. Exley; G. Guerriero; X. Lopez

    How is silicic acid transported in plants?

    Silicon 2020 , 12 (11) , 2641-2645

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    @article{10-1007-s12633-019-00360-w,
      title = {How is silicic acid transported in plants?},
      author = {C. Exley and G. Guerriero and X. Lopez},
      journal = {Silicon},
      year = {2020},
      volume = {12},
      number = {11},
      pages = {2641-2645},
      doi = {10.1007/s12633-019-00360-w},
      url = {https://doi.org/10.1007/s12633-019-00360-w},
    }

    Bio-KT

66. 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

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    @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

67. S. Elleuchi; I. O. Luzuriaga; A. Sanchez-Gonzalez; X. Lopez; K. Jarraya; M. J. Calhorda; A. Gil

    Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands

    Inorganic Chemistry 2020 , 59 (17) , 12711-12721

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    @article{10-1021-acs-inorgchem-0c01793,
      title = {Computational Studies on the Binding Preferences of Molybdenum(II) Phenanthroline Complexes with Duplex DNA. The Important Role of the Ancillary Ligands},
      author = {S. Elleuchi and I. O. Luzuriaga and A. Sanchez-Gonzalez and X. Lopez and K. Jarraya and M. J. Calhorda and A. Gil},
      journal = {Inorganic Chemistry},
      year = {2020},
      volume = {59},
      number = {17},
      pages = {12711-12721},
      doi = {10.1021/acs.inorgchem.0c01793},
      url = {https://doi.org/10.1021/acs.inorgchem.0c01793},
    }

    Bio-KT

68. I. Ruiz-Ortiz; D. De Sancho

    Competitive binding of HIF-1 alpha and CITED2 to the TAZ1 domain of CBP from molecular simulations

    Physical Chemistry Chemical Physics 2020 , 22 (15) , 8118-8127

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    @article{10-1039-d0cp00328j,
      title = {Competitive binding of HIF-1 alpha and CITED2 to the TAZ1 domain of CBP from molecular simulations},
      author = {I. Ruiz-Ortiz and D. De Sancho},
      journal = {Physical Chemistry Chemical Physics},
      year = {2020},
      volume = {22},
      number = {15},
      pages = {8118-8127},
      doi = {10.1039/d0cp00328j},
      url = {https://doi.org/10.1039/d0cp00328j},
    }

    Bio-KT

69. Shaobo Dai; Lisa-Marie Funk; Fabian Rabe von Pappenheim; Viktor Sautner; Mirko Paulikat; Benjamin Schröder; Jon Uranga; Ricardo A. Mata; Kai Tittmann

    Low-barrier hydrogen bonds in enzyme cooperativity

    Nature 2019 , 573 (7775) , 609-613

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    @article{dai-2019-low-barrier-hydrogen-bonds,
      title = {Low-barrier hydrogen bonds in enzyme cooperativity},
      author = {Shaobo Dai and Lisa-Marie Funk and Fabian Rabe von Pappenheim and Viktor Sautner and Mirko Paulikat and Benjamin Schröder and Jon Uranga and Ricardo A. Mata and Kai Tittmann},
      journal = {Nature},
      year = {2019},
      volume = {573},
      number = {7775},
      pages = {609-613},
      doi = {10.1038/s41586-019-1581-9},
      url = {https://doi.org/10.1038/s41586-019-1581-9},
    }

    Bio-KT

70. G. Dalla Torre; J. I. Mujika; J. I. Lachowicz; M. J. Ramos; X. Lopez

    The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?

    Dalton Transactions 2019 , 48 (18) , 6003-6018

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    @article{10-1039-c8dt04216k,
      title = {The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?},
      author = {G. Dalla Torre and J. I. Mujika and J. I. Lachowicz and M. J. Ramos and X. Lopez},
      journal = {Dalton Transactions},
      year = {2019},
      volume = {48},
      number = {18},
      pages = {6003-6018},
      doi = {10.1039/c8dt04216k},
      url = {https://doi.org/10.1039/c8dt04216k},
    }

    Bio-KT

71. M. Rodriguez-Mayorga; E. Ramos-Cordoba; X. Lopez; M. Sola; J. M. Ugalde; E. Matito

    The Coulomb Hole of the Ne Atom

    Chemistryopen 2019 , 8 (4) , 411-417

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    @article{10-1002-open-201800235,
      title = {The Coulomb Hole of the Ne Atom},
      author = {M. Rodriguez-Mayorga and E. Ramos-Cordoba and X. Lopez and M. Sola and J. M. Ugalde and E. Matito},
      journal = {Chemistryopen},
      year = {2019},
      volume = {8},
      number = {4},
      pages = {411-417},
      doi = {10.1002/open.201800235},
      url = {https://doi.org/10.1002/open.201800235},
    }

    QCD-KT Bio-KT

72. C. Exley; G. Guerriero; X. Lopez

    Silicic acid: The omniscient molecule

    Science of the Total Environment 2019 , 665 , 432-437

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    @article{10-1016-j-scitotenv-2019-02-197,
      title = {Silicic acid: The omniscient molecule},
      author = {C. Exley and G. Guerriero and X. Lopez},
      journal = {Science of the Total Environment},
      year = {2019},
      volume = {665},
      pages = {432-437},
      doi = {10.1016/j.scitotenv.2019.02.197},
      url = {https://doi.org/10.1016/j.scitotenv.2019.02.197},
    }

    Bio-KT

73. N. Barruetabena; B. Alonso-Lerma; A. Galera-Prat; N. Joudeh; L. Barandiaran; L. Aldazabal; M. Arbulu; M. Alcalde; D. De Sancho; J. A. Gavira; M. Carrion-Vazquez; R. Perez-Jimenez

    Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis

    Communications Chemistry 2019 , 2

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    @article{10-1038-s42004-019-0176-6,
      title = {Resurrection of efficient Precambrian endoglucanases for lignocellulosic biomass hydrolysis},
      author = {N. Barruetabena and B. Alonso-Lerma and A. Galera-Prat and N. Joudeh and L. Barandiaran and L. Aldazabal and M. Arbulu and M. Alcalde and D. De Sancho and J. A. Gavira and M. Carrion-Vazquez and R. Perez-Jimenez},
      journal = {Communications Chemistry},
      year = {2019},
      volume = {2},
      doi = {10.1038/s42004-019-0176-6},
      url = {https://doi.org/10.1038/s42004-019-0176-6},
    }

    Bio-KT

74. X. Lopez; M. Piris

    Performance of the NOF-MP2 method in hydrogen abstraction reactions

    Theoretical Chemistry Accounts 2019 , 138 (7)

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    @article{10-1007-s00214-019-2475-5,
      title = {Performance of the NOF-MP2 method in hydrogen abstraction reactions},
      author = {X. Lopez and M. Piris},
      journal = {Theoretical Chemistry Accounts},
      year = {2019},
      volume = {138},
      number = {7},
      doi = {10.1007/s00214-019-2475-5},
      url = {https://doi.org/10.1007/s00214-019-2475-5},
    }

    NOFT Bio-KT NOFT-KT

75. E. N. Szlapa; X. Lopez; J. M. Ugalde

    Methane activation by alternant N2O2 (center dot+) and N2S2 (center dot+) cluster radical cations

    International Journal of Mass Spectrometry 2019 , 438 , 72-77

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    @article{10-1016-j-ijms-2018-12-015,
      title = {Methane activation by alternant N2O2 (center dot+) and N2S2 (center dot+) cluster radical cations},
      author = {E. N. Szlapa and X. Lopez and J. M. Ugalde},
      journal = {International Journal of Mass Spectrometry},
      year = {2019},
      volume = {438},
      pages = {72-77},
      doi = {10.1016/j.ijms.2018.12.015},
      url = {https://doi.org/10.1016/j.ijms.2018.12.015},
    }

    Bio-KT

76. D. De Sancho

    Linker effects in single molecule protein folding from molecular simulations

    Febs Open Bio 2019 , 9 , 271-271

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    @article{rn520,
      title = {Linker effects in single molecule protein folding from molecular simulations},
      author = {D. De Sancho},
      journal = {Febs Open Bio},
      year = {2019},
      volume = {9},
      pages = {271-271},
    }

    Bio-KT

77. D. De Sancho

    Linker effects in single molecule protein folding from molecular simulations

    European Biophysics Journal with Biophysics Letters 2019 , 48 , S180-S180

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    @article{rn520,
      title = {Linker effects in single molecule protein folding from molecular simulations},
      author = {D. De Sancho},
      journal = {European Biophysics Journal with Biophysics Letters},
      year = {2019},
      volume = {48},
      pages = {S180-S180},
    }

    Bio-KT

78. J. I. Mujika; G. Dalla Torre; J. I. Lachowicz; X. Lopez

    In silico design of mimosine containing peptides as new efficient chelators of aluminum

    Rsc Advances 2019 , 9 (14) , 7688-7697

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    @article{10-1039-c8ra10139f,
      title = {In silico design of mimosine containing peptides as new efficient chelators of aluminum},
      author = {J. I. Mujika and G. Dalla Torre and J. I. Lachowicz and X. Lopez},
      journal = {Rsc Advances},
      year = {2019},
      volume = {9},
      number = {14},
      pages = {7688-7697},
      doi = {10.1039/c8ra10139f},
      url = {https://doi.org/10.1039/c8ra10139f},
    }

    Bio-KT

79. E. Formoso; R. Grande-Aztatzi; X. Lopez

    Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine

    Journal of Inorganic Biochemistry 2019 , 192 , 33-44

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    @article{10-1016-j-jinorgbio-2018-12-004,
      title = {Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine},
      author = {E. Formoso and R. Grande-Aztatzi and X. Lopez},
      journal = {Journal of Inorganic Biochemistry},
      year = {2019},
      volume = {192},
      pages = {33-44},
      doi = {10.1016/j.jinorgbio.2018.12.004},
      url = {https://doi.org/10.1016/j.jinorgbio.2018.12.004},
    }

    Bio-KT

80. A. Echarri; D. M. Pavon; S. Sanchez; M. Garcia-Garcia; E. Calvo; C. Huerta-Lopez; D. Velazquez-Carreras; C. V. Lesegno; N. Ariotti; A. Lazaro-Carrillo; R. Strippoli; D. De Sancho; J. Alegre-Cebollada; C. Lamaze; R. G. Parton; M. A. Del Pozo

    An Abl-FBP17 mechanosensing system couples local plasma membrane curvature and stress fiber remodeling during mechanoadaptation

    Nature Communications 2019 , 10

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    @article{10-1038-s41467-019-13782-2,
      title = {An Abl-FBP17 mechanosensing system couples local plasma membrane curvature and stress fiber remodeling during mechanoadaptation},
      author = {A. Echarri and D. M. Pavon and S. Sanchez and M. Garcia-Garcia and E. Calvo and C. Huerta-Lopez and D. Velazquez-Carreras and C. V. Lesegno and N. Ariotti and A. Lazaro-Carrillo and R. Strippoli and D. De Sancho and J. Alegre-Cebollada and C. Lamaze and R. G. Parton and M. A. Del Pozo},
      journal = {Nature Communications},
      year = {2019},
      volume = {10},
      doi = {10.1038/s41467-019-13782-2},
      url = {https://doi.org/10.1038/s41467-019-13782-2},
    }

    Bio-KT

81. Gabriele Dalla Torre; Jon I. Mujika; Elena Formoso; Eduard Matito; Maria J. Ramos; Xabier Lopez

    Tuning the affinity of catechols and salicylic acids towards Al(III): characterization of Al-chelator interactions

    DALTON TRANSACTIONS 2018 , 47 (29) , 9592-9607

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    @article{10-1039-c8dt01341a,
      title = {Tuning the affinity of catechols and salicylic acids towards Al(III): characterization of Al-chelator interactions},
      author = {Gabriele Dalla Torre and Jon I. Mujika and Elena Formoso and Eduard Matito and Maria J. Ramos and Xabier Lopez},
      journal = {DALTON TRANSACTIONS},
      year = {2018},
      volume = {47},
      number = {29},
      pages = {9592-9607},
      doi = {10.1039/c8dt01341a},
      url = {https://doi.org/10.1039/c8dt01341a},
    }

    QCD-KT Bio-KT

82. J. Schonfelder; D. De Sancho; R. Berkovich; R. B. Best; V. Munoz; R. Perez-Jimenez

    Reversible two-state folding of the ultrafast protein gpW under mechanical force

    Communications Chemistry 2018 , 1

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    @article{10-1038-s42004-018-0060-9,
      title = {Reversible two-state folding of the ultrafast protein gpW under mechanical force},
      author = {J. Schonfelder and D. De Sancho and R. Berkovich and R. B. Best and V. Munoz and R. Perez-Jimenez},
      journal = {Communications Chemistry},
      year = {2018},
      volume = {1},
      doi = {10.1038/s42004-018-0060-9},
      url = {https://doi.org/10.1038/s42004-018-0060-9},
    }

    Bio-KT

83. M. Dibak; M. J. Razo; D. De Sancho; C. Schutte; F. Noe

    MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations

    Journal of Chemical Physics 2018 , 148 (21)

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    @article{10-1063-1-5020294,
      title = {MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations},
      author = {M. Dibak and M. J. Razo and D. De Sancho and C. Schutte and F. Noe},
      journal = {Journal of Chemical Physics},
      year = {2018},
      volume = {148},
      number = {21},
      doi = {10.1063/1.5020294},
      url = {https://doi.org/10.1063/1.5020294},
    }

    Bio-KT

84. A. Alonso-Caballero; J. Schonfelder; S. Poly; F. Corsetti; D. De Sancho; E. Artacho; R. Perez-Jimenez

    Mechanical architecture and folding of E. coli type 1 pilus domains

    Nature Communications 2018 , 9

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    @article{10-1038-s41467-018-05107-6,
      title = {Mechanical architecture and folding of E. coli type 1 pilus domains},
      author = {A. Alonso-Caballero and J. Schonfelder and S. Poly and F. Corsetti and D. De Sancho and E. Artacho and R. Perez-Jimenez},
      journal = {Nature Communications},
      year = {2018},
      volume = {9},
      doi = {10.1038/s41467-018-05107-6},
      url = {https://doi.org/10.1038/s41467-018-05107-6},
    }

    Bio-KT

85. D. De Sancho; J. Schonfelder; R. B. Best; R. Perez-Jimenez; V. Munoz

    Instrumental Effects in the Dynamics of an Ultrafast Folding Protein under Mechanical Force

    Journal of Physical Chemistry B 2018 , 122 (49) , 11147-11154

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    @article{10-1021-acs-jpcb-8b05975,
      title = {Instrumental Effects in the Dynamics of an Ultrafast Folding Protein under Mechanical Force},
      author = {D. De Sancho and J. Schonfelder and R. B. Best and R. Perez-Jimenez and V. Munoz},
      journal = {Journal of Physical Chemistry B},
      year = {2018},
      volume = {122},
      number = {49},
      pages = {11147-11154},
      doi = {10.1021/acs.jpcb.8b05975},
      url = {https://doi.org/10.1021/acs.jpcb.8b05975},
    }

    Bio-KT

86. M. Rodriguez-Mayorga; M. Via-Nadal; M. Sola; J. M. Ugalde; X. Lopez; E. Matito

    Electron-Pair Distribution in Chemical Bond Formation

    Journal of Physical Chemistry A 2018 , 122 (7) , 1916-+

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    @article{10-1021-acs-jpca-7b12556,
      title = {Electron-Pair Distribution in Chemical Bond Formation},
      author = {M. Rodriguez-Mayorga and M. Via-Nadal and M. Sola and J. M. Ugalde and X. Lopez and E. Matito},
      journal = {Journal of Physical Chemistry A},
      year = {2018},
      volume = {122},
      number = {7},
      pages = {1916-+},
      doi = {10.1021/acs.jpca.7b12556},
      url = {https://doi.org/10.1021/acs.jpca.7b12556},
    }

    QCD-KT Bio-KT

87. J. I. Mujika; G. D. Torre; E. Formoso; R. Grande-Aztatzi; S. J. Grabowski; C. Exley; X. Lopez

    Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

    Journal of Inorganic Biochemistry 2018 , 181 , 111-116

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    @article{10-1016-j-jinorgbio-2017-10-014,
      title = {Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions},
      author = {J. I. Mujika and G. D. Torre and E. Formoso and R. Grande-Aztatzi and S. J. Grabowski and C. Exley and X. Lopez},
      journal = {Journal of Inorganic Biochemistry},
      year = {2018},
      volume = {181},
      pages = {111-116},
      doi = {10.1016/j.jinorgbio.2017.10.014},
      url = {https://doi.org/10.1016/j.jinorgbio.2017.10.014},
    }

    Bio-KT

88. J. I. Mujika; G. Dalla Torre; X. Lopez

    Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case

    Physical Chemistry Chemical Physics 2018 , 20 (23) , 16256-16265

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    @article{10-1039-c8cp02962h,
      title = {Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case},
      author = {J. I. Mujika and G. Dalla Torre and X. Lopez},
      journal = {Physical Chemistry Chemical Physics},
      year = {2018},
      volume = {20},
      number = {23},
      pages = {16256-16265},
      doi = {10.1039/c8cp02962h},
      url = {https://doi.org/10.1039/c8cp02962h},
    }

    Bio-KT

89. Francesco Manzoni; Jon Uranga; Samuel Genheden; Ulf Ryde

    Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?

    Journal of Chemical Information and Modeling 2017 , 57 (11) , 2865-2873

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    @article{manzoni-2017-can-system-truncation-speed,
      title = {Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?},
      author = {Francesco Manzoni and Jon Uranga and Samuel Genheden and Ulf Ryde},
      journal = {Journal of Chemical Information and Modeling},
      year = {2017},
      volume = {57},
      number = {11},
      pages = {2865-2873},
      doi = {10.1021/acs.jcim.7b00324},
      url = {https://doi.org/10.1021/acs.jcim.7b00324},
    }

    Bio-KT

90. J. I. Mujika; X. Lopez

    Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing

    Journal of Physical Chemistry B 2017 , 121 (33) , 7786-7796

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    @article{10-1021-acs-jpcb-7b04276,
      title = {Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing},
      author = {J. I. Mujika and X. Lopez},
      journal = {Journal of Physical Chemistry B},
      year = {2017},
      volume = {121},
      number = {33},
      pages = {7786-7796},
      doi = {10.1021/acs.jpcb.7b04276},
      url = {https://doi.org/10.1021/acs.jpcb.7b04276},
    }

    Bio-KT

91. 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

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    @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

92. Jon Uranga; Jon M. Matxain; Xabier Lopez; Jesus M. Ugalde; David Casanova

    Photosensitization mechanism of Cu(II) porphyrinst

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 , 19 (31) , 20533-20540

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    @article{10-1039-c7cp03319b,
      title = {Photosensitization mechanism of Cu(II) porphyrinst},
      author = {Jon Uranga and Jon M. Matxain and Xabier Lopez and Jesus M. Ugalde and David Casanova},
      journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
      year = {2017},
      volume = {19},
      number = {31},
      pages = {20533-20540},
      doi = {10.1039/c7cp03319b},
      url = {https://doi.org/10.1039/c7cp03319b},
    }

    MolEles-KT Bio-KT POL-KT

93. J. I. Mujika; J. R. G. Pedregal; X. Lopez; J. M. Ugalde; L. Rodriguez-Santiago; M. Sodupe; J. D. Marechal

    Elucidating the 3D structures of Al(III)-A beta complexes: a template free strategy based on the pre-organization hypothesis

    Chemical Science 2017 , 8 (7) , 5041-5049

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    @article{10-1039-c7sc01296a,
      title = {Elucidating the 3D structures of Al(III)-A beta complexes: a template free strategy based on the pre-organization hypothesis},
      author = {J. I. Mujika and J. R. G. Pedregal and X. Lopez and J. M. Ugalde and L. Rodriguez-Santiago and M. Sodupe and J. D. Marechal},
      journal = {Chemical Science},
      year = {2017},
      volume = {8},
      number = {7},
      pages = {5041-5049},
      doi = {10.1039/c7sc01296a},
      url = {https://doi.org/10.1039/c7sc01296a},
    }

    Bio-KT

94. E. Formoso; X. Lopez

    A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries

    Rsc Advances 2017 , 7 (10) , 6064-6079

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    @article{10-1039-c6ra27037a,
      title = {A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries},
      author = {E. Formoso and X. Lopez},
      journal = {Rsc Advances},
      year = {2017},
      volume = {7},
      number = {10},
      pages = {6064-6079},
      doi = {10.1039/c6ra27037a},
      url = {https://doi.org/10.1039/c6ra27037a},
    }

    Bio-KT

95. J. Beardmore; X. Lopez; J. I. Mujika; C. Exley

    What is the mechanism of formation of hydroxyaluminosilicates?

    Scientific Reports 2016 , 6

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    @article{10-1038-srep30913,
      title = {What is the mechanism of formation of hydroxyaluminosilicates?},
      author = {J. Beardmore and X. Lopez and J. I. Mujika and C. Exley},
      journal = {Scientific Reports},
      year = {2016},
      volume = {6},
      doi = {10.1038/srep30913},
      url = {https://doi.org/10.1038/srep30913},
    }

    Bio-KT

96. J. M. Mercero; M. Rodriguez-Mayorga; E. Matito; X. Lopez; J. M. Ugalde

    The electron-pair density distribution of the 1,3Πu excited states of H2

    CANADIAN JOURNAL OF CHEMISTRY 2016 , 94(12 (12, SI) , SI), 998-1001

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    @article{10-1139-cjc-2016-0203,
      title = {The electron-pair density distribution of the 1,3Πu excited states of H2},
      author = {J. M. Mercero and M. Rodriguez-Mayorga and E. Matito and X. Lopez and J. M. Ugalde},
      journal = {CANADIAN JOURNAL OF CHEMISTRY},
      year = {2016},
      volume = {94(12},
      number = {12, SI},
      pages = {SI), 998-1001},
      doi = {10.1139/cjc-2016-0203},
      url = {https://doi.org/10.1139/cjc-2016-0203},
    }

    QCD-KT MatCat-KT Bio-KT

97. M. Piris; X. Lopez; J. M. Ugalde

    The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

    Chemistry-a European Journal 2016 , 22 (12) , 4109-4115

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    @article{10-1002-chem-201504491,
      title = {The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective},
      author = {M. Piris and X. Lopez and J. M. Ugalde},
      journal = {Chemistry-a European Journal},
      year = {2016},
      volume = {22},
      number = {12},
      pages = {4109-4115},
      doi = {10.1002/chem.201504491},
      url = {https://doi.org/10.1002/chem.201504491},
    }

    NOFT Bio-KT NOFT-KT

98. R. Grande-Aztatzi; E. Formoso; J. I. Mujika; J. M. Ugalde; X. Lopez

    Phosphorylation promotes Al(III) binding to proteins: GEGEGSGG as a case study

    Physical Chemistry Chemical Physics 2016 , 18 (10) , 7197-7207

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    @article{10-1039-c5cp06379e,
      title = {Phosphorylation promotes Al(III) binding to proteins: GEGEGSGG as a case study},
      author = {R. Grande-Aztatzi and E. Formoso and J. I. Mujika and J. M. Ugalde and X. Lopez},
      journal = {Physical Chemistry Chemical Physics},
      year = {2016},
      volume = {18},
      number = {10},
      pages = {7197-7207},
      doi = {10.1039/c5cp06379e},
      url = {https://doi.org/10.1039/c5cp06379e},
    }

    Bio-KT

99. E. Matito; D. Casanova; X. Lopez; J. M. Ugalde

    Exact exchange-correlation functional for the infinitely stretched hydrogen molecule

    THEORETICAL CHEMISTRY ACCOUNTS 2016 , 135 (9)

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    @article{10-1007-s00214-016-1982-x,
      title = {Exact exchange-correlation functional for the infinitely stretched hydrogen molecule},
      author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},
      journal = {THEORETICAL CHEMISTRY ACCOUNTS},
      year = {2016},
      volume = {135},
      number = {9},
      doi = {10.1007/s00214-016-1982-x},
      url = {https://doi.org/10.1007/s00214-016-1982-x},
    }

    MolEles-KT QCD-KT Bio-KT

100. A. B. Garcia-Arribas; E. Axpe; J. I. Mujika; D. Merida; J. V. Busto; J. Sot; A. Alonso; X. Lopez; J. A. Garcia; J. M. Ugalde; F. Plazaola; F. M. Goni

     Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations

     Langmuir 2016 , 32 (21) , 5434-5444

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     @article{10-1021-acs-langmuir-6b00927,
       title = {Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations},
       author = {A. B. Garcia-Arribas and E. Axpe and J. I. Mujika and D. Merida and J. V. Busto and J. Sot and A. Alonso and X. Lopez and J. A. Garcia and J. M. Ugalde and F. Plazaola and F. M. Goni},
       journal = {Langmuir},
       year = {2016},
       volume = {32},
       number = {21},
       pages = {5434-5444},
       doi = {10.1021/acs.langmuir.6b00927},
       url = {https://doi.org/10.1021/acs.langmuir.6b00927},
     }

     Bio-KT

101. Jose M. Mercero; Eduard Matito; Fernando Ruiperez; Ivan Infante; Xabier Lopez; Jesus M. Ugalde

     The Electronic Structure of the Al3- Anion: Is it Aromatic?

     CHEMISTRY-A EUROPEAN JOURNAL 2015 , 21 (27) , 9610-9614

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     @article{10-1002-chem-201501350,
       title = {The Electronic Structure of the Al3- Anion: Is it Aromatic?},
       author = {Jose M. Mercero and Eduard Matito and Fernando Ruiperez and Ivan Infante and Xabier Lopez and Jesus M. Ugalde},
       journal = {CHEMISTRY-A EUROPEAN JOURNAL},
       year = {2015},
       volume = {21},
       number = {27},
       pages = {9610-9614},
       doi = {10.1002/chem.201501350},
       url = {https://doi.org/10.1002/chem.201501350},
     }

     QCD-KT MatCat-KT Bio-KT POL-KT

102. X. Lopez; M. Piris

     PNOF5 calculations based on the

     Theoretical Chemistry Accounts 2015 , 134 (12)

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     @article{10-1007-s00214-015-1756-x,
       title = {PNOF5 calculations based on the},
       author = {X. Lopez and M. Piris},
       journal = {Theoretical Chemistry Accounts},
       year = {2015},
       volume = {134},
       number = {12},
       doi = {10.1007/s00214-015-1756-x},
       url = {https://doi.org/10.1007/s00214-015-1756-x},
     }

     NOFT Bio-KT NOFT-KT

103. X. Lopez; M. Piris; F. Ruiperez; J. M. Ugalde

     Performance of PNOF6 for Hydrogen Abstraction Reactions

     Journal of Physical Chemistry A 2015 , 119 (27) , 6981-6988

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     @article{10-1021-acs-jpca-5b01585,
       title = {Performance of PNOF6 for Hydrogen Abstraction Reactions},
       author = {X. Lopez and M. Piris and F. Ruiperez and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {2015},
       volume = {119},
       number = {27},
       pages = {6981-6988},
       doi = {10.1021/acs.jpca.5b01585},
       url = {https://doi.org/10.1021/acs.jpca.5b01585},
     }

     NOFT Bio-KT POL-KT NOFT-KT

104. Eloy Ramos-Cordoba; Xabier Lopez; Mario Piris; Eduard Matito

     H4: A challenging system for natural orbital functional approximations

     JOURNAL OF CHEMICAL PHYSICS 2015 , 143 (16)

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     @article{10-1063-1-4934799,
       title = {H4: A challenging system for natural orbital functional approximations},
       author = {Eloy Ramos-Cordoba and Xabier Lopez and Mario Piris and Eduard Matito},
       journal = {JOURNAL OF CHEMICAL PHYSICS},
       year = {2015},
       volume = {143},
       number = {16},
       doi = {10.1063/1.4934799},
       url = {https://doi.org/10.1063/1.4934799},
     }

     NOFT QCD-KT Bio-KT NOFT-KT

105. E. Axpe; A. B. Garcia-Arribas; J. I. Mujika; D. Merida; A. Alonso; X. Lopez; J. A. Garcia; J. M. Ugalde; F. M. Goni; F. Plazaola

     Ceramide increases free volume voids in DPPC membranes

     Rsc Advances 2015 , 5 (55) , 44282-44290

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     @article{10-1039-c5ra05142h,
       title = {Ceramide increases free volume voids in DPPC membranes},
       author = {E. Axpe and A. B. Garcia-Arribas and J. I. Mujika and D. Merida and A. Alonso and X. Lopez and J. A. Garcia and J. M. Ugalde and F. M. Goni and F. Plazaola},
       journal = {Rsc Advances},
       year = {2015},
       volume = {5},
       number = {55},
       pages = {44282-44290},
       doi = {10.1039/c5ra05142h},
       url = {https://doi.org/10.1039/c5ra05142h},
     }

     Bio-KT

106. N. Luque; J. I. Mujika; E. Formoso; X. Lopez

     Aluminum interaction with 2,3-diphosphoglyceric acid. A computational studyle

     Rsc Advances 2015 , 5 (78) , 63874-63881

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     @article{10-1039-c5ra06796k,
       title = {Aluminum interaction with 2,3-diphosphoglyceric acid. A computational studyle},
       author = {N. Luque and J. I. Mujika and E. Formoso and X. Lopez},
       journal = {Rsc Advances},
       year = {2015},
       volume = {5},
       number = {78},
       pages = {63874-63881},
       doi = {10.1039/c5ra06796k},
       url = {https://doi.org/10.1039/c5ra06796k},
     }

     Bio-KT

107. E. Formoso; J. I. Mujika; S. J. Grabowski; X. Lopez

     Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

     Journal of Inorganic Biochemistry 2015 , 152 , 139-146

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     @article{10-1016-j-jinorgbio-2015-08-017,
       title = {Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH},
       author = {E. Formoso and J. I. Mujika and S. J. Grabowski and X. Lopez},
       journal = {Journal of Inorganic Biochemistry},
       year = {2015},
       volume = {152},
       pages = {139-146},
       doi = {10.1016/j.jinorgbio.2015.08.017},
       url = {https://doi.org/10.1016/j.jinorgbio.2015.08.017},
     }

     Bio-KT

108. X. Lopez; M. Piris; M. Nakano; B. Champagne

     Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case

     Journal of Physics B-Atomic Molecular and Optical Physics 2014 , 47 (1)

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     @article{10-1088-0953-4075-47-1-015101,
       title = {Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case},
       author = {X. Lopez and M. Piris and M. Nakano and B. Champagne},
       journal = {Journal of Physics B-Atomic Molecular and Optical Physics},
       year = {2014},
       volume = {47},
       number = {1},
       doi = {10.1088/0953-4075/47/1/015101},
       url = {https://doi.org/10.1088/0953-4075/47/1/015101},
     }

     NOFT Bio-KT NOFT-KT

109. 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

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     @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

110. J. I. Mujika; J. M. Ugalde; X. Lopez

     Aluminum Interaction with Glutamate and alpha-Ketoglutarate: A Computational Study

     Journal of Physical Chemistry B 2014 , 118 (24) , 6680-6686

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     @article{10-1021-jp502724w,
       title = {Aluminum Interaction with Glutamate and alpha-Ketoglutarate: A Computational Study},
       author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
       journal = {Journal of Physical Chemistry B},
       year = {2014},
       volume = {118},
       number = {24},
       pages = {6680-6686},
       doi = {10.1021/jp502724w},
       url = {https://doi.org/10.1021/jp502724w},
     }

     Bio-KT

111. 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)

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     @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

112. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

     Theoretical Chemistry Accounts 2013 , 132 (2)

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     @article{10-1007-s00214-012-1298-4,
       title = {The one-electron picture in the Piris natural orbital functional 5 (PNOF5)},
       author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Theoretical Chemistry Accounts},
       year = {2013},
       volume = {132},
       number = {2},
       doi = {10.1007/s00214-012-1298-4},
       url = {https://doi.org/10.1007/s00214-012-1298-4},
     }

     NOFT Bio-KT POL-KT NOFT-KT

113. M. Piris; J. M. Matxain; X. Lopez

     The intrapair electron correlation in natural orbital functional theory

     Journal of Chemical Physics 2013 , 139 (23)

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     @article{10-1063-1-4844075,
       title = {The intrapair electron correlation in natural orbital functional theory},
       author = {M. Piris and J. M. Matxain and X. Lopez},
       journal = {Journal of Chemical Physics},
       year = {2013},
       volume = {139},
       number = {23},
       doi = {10.1063/1.4844075},
       url = {https://doi.org/10.1063/1.4844075},
     }

     NOFT Bio-KT POL-KT NOFT-KT

114. T. Ribeiro; A. Motta; P. Marcus; M. P. Gaigeot; X. Lopez; D. Costa

     Formation of the OOH center dot radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics

     Journal of Inorganic Biochemistry 2013 , 128 , 164-173

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     @article{10-1016-j-jinorgbio-2013-07-024,
       title = {Formation of the OOH center dot radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics},
       author = {T. Ribeiro and A. Motta and P. Marcus and M. P. Gaigeot and X. Lopez and D. Costa},
       journal = {Journal of Inorganic Biochemistry},
       year = {2013},
       volume = {128},
       pages = {164-173},
       doi = {10.1016/j.jinorgbio.2013.07.024},
       url = {https://doi.org/10.1016/j.jinorgbio.2013.07.024},
     }

     Bio-KT

115. J. M. Matxain; F. Ruiperez; I. Infante; X. Lopez; J. M. Ugalde; G. Merino; M. Piris

     Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

     Journal of Chemical Physics 2013 , 138 (15)

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     @article{10-1063-1-4802585,
       title = {Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective},
       author = {J. M. Matxain and F. Ruiperez and I. Infante and X. Lopez and J. M. Ugalde and G. Merino and M. Piris},
       journal = {Journal of Chemical Physics},
       year = {2013},
       volume = {138},
       number = {15},
       doi = {10.1063/1.4802585},
       url = {https://doi.org/10.1063/1.4802585},
     }

     NOFT Bio-KT POL-KT NOFT-KT

116. J. M. Azpiroz; J. M. Matxain; I. Infante; X. Lopez; J. M. Ugalde

     A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster

     Physical Chemistry Chemical Physics 2013 , 15 (26) , 10996-11005

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     @article{10-1039-c3cp51687c,
       title = {A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster},
       author = {J. M. Azpiroz and J. M. Matxain and I. Infante and X. Lopez and J. M. Ugalde},
       journal = {Physical Chemistry Chemical Physics},
       year = {2013},
       volume = {15},
       number = {26},
       pages = {10996-11005},
       doi = {10.1039/c3cp51687c},
       url = {https://doi.org/10.1039/c3cp51687c},
     }

     Bio-KT POL-KT

117. J. M. Matxain; M. Piris; J. Uranga; X. Lopez; G. Merino; J. M. Ugalde

     The Nature of Chemical Bonds from PNOF5 Calculations

     Chemphyschem 2012 , 13 (9) , 2297-2303

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     @article{10-1002-cphc-201200205,
       title = {The Nature of Chemical Bonds from PNOF5 Calculations},
       author = {J. M. Matxain and M. Piris and J. Uranga and X. Lopez and G. Merino and J. M. Ugalde},
       journal = {Chemphyschem},
       year = {2012},
       volume = {13},
       number = {9},
       pages = {2297-2303},
       doi = {10.1002/cphc.201200205},
       url = {https://doi.org/10.1002/cphc.201200205},
     }

     NOFT Bio-KT POL-KT NOFT-KT

118. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory

     Journal of Chemical Physics 2012 , 136 (17)

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     @article{10-1063-1-4709769,
       title = {The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory},
       author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2012},
       volume = {136},
       number = {17},
       doi = {10.1063/1.4709769},
       url = {https://doi.org/10.1063/1.4709769},
     }

     NOFT Bio-KT POL-KT NOFT-KT

119. J. M. Matxain; M. Piris; J. M. Mercero; X. Lopez; J. M. Ugalde

     sp(3) Hybrid orbitals and ionization energies of methane from PNOF5

     Chemical Physics Letters 2012 , 531 , 272-274

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     @article{10-1016-j-cplett-2012-02-041,
       title = {sp(3) Hybrid orbitals and ionization energies of methane from PNOF5},
       author = {J. M. Matxain and M. Piris and J. M. Mercero and X. Lopez and J. M. Ugalde},
       journal = {Chemical Physics Letters},
       year = {2012},
       volume = {531},
       pages = {272-274},
       doi = {10.1016/j.cplett.2012.02.041},
       url = {https://doi.org/10.1016/j.cplett.2012.02.041},
     }

     NOFT MatCat-KT Bio-KT POL-KT NOFT-KT

120. F. Ruiperez; J. J. Mujika; J. M. Ugalde; C. Exley; X. Lopez

     Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

     Journal of Inorganic Biochemistry 2012 , 117 , 118-123

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     @article{10-1016-j-jinorgbio-2012-09-008,
       title = {Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)},
       author = {F. Ruiperez and J. J. Mujika and J. M. Ugalde and C. Exley and X. Lopez},
       journal = {Journal of Inorganic Biochemistry},
       year = {2012},
       volume = {117},
       pages = {118-123},
       doi = {10.1016/j.jinorgbio.2012.09.008},
       url = {https://doi.org/10.1016/j.jinorgbio.2012.09.008},
     }

     Bio-KT POL-KT

121. X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; E. Matito; J. M. Ugalde

     Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

     Journal of Chemical Theory and Computation 2012 , 8 (8) , 2646-2652

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     @article{10-1021-ct300414t,
       title = {Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules},
       author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and E. Matito and J. M. Ugalde},
       journal = {Journal of Chemical Theory and Computation},
       year = {2012},
       volume = {8},
       number = {8},
       pages = {2646-2652},
       doi = {10.1021/ct300414t},
       url = {https://doi.org/10.1021/ct300414t},
     }

     NOFT QCD-KT Bio-KT POL-KT NOFT-KT

122. E. V. Ludena; L. Echevarria; X. Lopez; J. M. Ugalde

     Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

     Journal of Chemical Physics 2012 , 136 (8)

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     @article{10-1063-1-3682244,
       title = {Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure},
       author = {E. V. Ludena and L. Echevarria and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2012},
       volume = {136},
       number = {8},
       doi = {10.1063/1.3682244},
       url = {https://doi.org/10.1063/1.3682244},
     }

     Bio-KT

123. J. I. Mujika; B. Escribano; E. Akhmatskaya; J. M. Ugalde; X. Lopez

     Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release

     Biochemistry 2012 , 51 (35) , 7017-7027

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     @article{10-1021-bi300584p,
       title = {Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release},
       author = {J. I. Mujika and B. Escribano and E. Akhmatskaya and J. M. Ugalde and X. Lopez},
       journal = {Biochemistry},
       year = {2012},
       volume = {51},
       number = {35},
       pages = {7017-7027},
       doi = {10.1021/bi300584p},
       url = {https://doi.org/10.1021/bi300584p},
     }

     Bio-KT

124. J. M. Azpiroz; X. Lopez; J. M. Ugalde; I. Infante

     Modeling Surface Passivation of ZnS Quantum Dots

     Journal of Physical Chemistry C 2012 , 116 (4) , 2740-2750

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     @article{10-1021-jp209863p,
       title = {Modeling Surface Passivation of ZnS Quantum Dots},
       author = {J. M. Azpiroz and X. Lopez and J. M. Ugalde and I. Infante},
       journal = {Journal of Physical Chemistry C},
       year = {2012},
       volume = {116},
       number = {4},
       pages = {2740-2750},
       doi = {10.1021/jp209863p},
       url = {https://doi.org/10.1021/jp209863p},
     }

     Bio-KT

125. J. I. Mujika; X. Lopez; A. J. Mulholland

     Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations

     Organic & Biomolecular Chemistry 2012 , 10 (6) , 1207-1218

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     @article{10-1039-c1ob06444d,
       title = {Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations},
       author = {J. I. Mujika and X. Lopez and A. J. Mulholland},
       journal = {Organic & Biomolecular Chemistry},
       year = {2012},
       volume = {10},
       number = {6},
       pages = {1207-1218},
       doi = {10.1039/c1ob06444d},
       url = {https://doi.org/10.1039/c1ob06444d},
     }

     Bio-KT

126. J. I. Mujika; J. M. Ugalde; X. Lopez

     Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

     Physical Chemistry Chemical Physics 2012 , 14 (36) , 12465-12475

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     @article{10-1039-c2cp40671c,
       title = {Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution},
       author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
       journal = {Physical Chemistry Chemical Physics},
       year = {2012},
       volume = {14},
       number = {36},
       pages = {12465-12475},
       doi = {10.1039/c2cp40671c},
       url = {https://doi.org/10.1039/c2cp40671c},
     }

     Bio-KT

127. J. M. Azpiroz; I. Infante; X. Lopez; J. M. Ugalde; F. De Angelis

     A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures

     Journal of Materials Chemistry 2012 , 22 (40) , 21453-21465

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     @article{10-1039-c2jm33744d,
       title = {A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures},
       author = {J. M. Azpiroz and I. Infante and X. Lopez and J. M. Ugalde and F. De Angelis},
       journal = {Journal of Materials Chemistry},
       year = {2012},
       volume = {22},
       number = {40},
       pages = {21453-21465},
       doi = {10.1039/c2jm33744d},
       url = {https://doi.org/10.1039/c2jm33744d},
     }

     Bio-KT

128. J. I. Mujika; F. Ruiperez; I. Infante; J. M. Ugalde; C. Exley; X. Lopez

     Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

     Journal of Physical Chemistry A 2011 , 115 (24) , 6717-6723

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     @article{10-1021-jp203290b,
       title = {Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion},
       author = {J. I. Mujika and F. Ruiperez and I. Infante and J. M. Ugalde and C. Exley and X. Lopez},
       journal = {Journal of Physical Chemistry A},
       year = {2011},
       volume = {115},
       number = {24},
       pages = {6717-6723},
       doi = {10.1021/jp203290b},
       url = {https://doi.org/10.1021/jp203290b},
     }

     Bio-KT POL-KT

129. X. Lopez; M. Piris; J. M. Matxain; F. Ruiperez; J. M. Ugalde

     Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

     Chemphyschem 2011 , 12 (9) , 1673-1676

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     @article{10-1002-cphc-201100190,
       title = {Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study},
       author = {X. Lopez and M. Piris and J. M. Matxain and F. Ruiperez and J. M. Ugalde},
       journal = {Chemphyschem},
       year = {2011},
       volume = {12},
       number = {9},
       pages = {1673-1676},
       doi = {10.1002/cphc.201100190},
       url = {https://doi.org/10.1002/cphc.201100190},
     }

     NOFT Bio-KT POL-KT NOFT-KT

130. E. V. Ludena; L. Echevarria; J. M. Ugalde; X. Lopez; A. Corella-Madueno

     Model for a Biexciton in a Lateral Quantum Dot Based on Exact Solutions for the Hookean H-2 Molecule. I. Theoretical Aspects

     International Journal of Quantum Chemistry 2011 , 111 (7-8) , 1808-1818

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     @article{10-1002-qua-22818,
       title = {Model for a Biexciton in a Lateral Quantum Dot Based on Exact Solutions for the Hookean H-2 Molecule. I. Theoretical Aspects},
       author = {E. V. Ludena and L. Echevarria and J. M. Ugalde and X. Lopez and A. Corella-Madueno},
       journal = {International Journal of Quantum Chemistry},
       year = {2011},
       volume = {111},
       number = {7-8},
       pages = {1808-1818},
       doi = {10.1002/qua.22818},
       url = {https://doi.org/10.1002/qua.22818},
     }

     Bio-KT

131. J. M. Matxain; M. Piris; F. Ruiperez; X. Lopez; J. M. Ugalde

     Homolytic molecular dissociation in natural orbital functional theory

     Physical Chemistry Chemical Physics 2011 , 13 (45) , 20129-20135

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     @article{10-1039-c1cp21696a,
       title = {Homolytic molecular dissociation in natural orbital functional theory},
       author = {J. M. Matxain and M. Piris and F. Ruiperez and X. Lopez and J. M. Ugalde},
       journal = {Physical Chemistry Chemical Physics},
       year = {2011},
       volume = {13},
       number = {45},
       pages = {20129-20135},
       doi = {10.1039/c1cp21696a},
       url = {https://doi.org/10.1039/c1cp21696a},
     }

     NOFT Bio-KT POL-KT NOFT-KT

132. X. Lopez; F. Ruiperez; M. Piris; J. M. Matxain; J. M. Ugalde

     Diradicals and Diradicaloids in Natural Orbital Functional Theory

     Chemphyschem 2011 , 12 (6) , 1061-1065

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     @article{10-1002-cphc-201100136,
       title = {Diradicals and Diradicaloids in Natural Orbital Functional Theory},
       author = {X. Lopez and F. Ruiperez and M. Piris and J. M. Matxain and J. M. Ugalde},
       journal = {Chemphyschem},
       year = {2011},
       volume = {12},
       number = {6},
       pages = {1061-1065},
       doi = {10.1002/cphc.201100136},
       url = {https://doi.org/10.1002/cphc.201100136},
     }

     NOFT Bio-KT POL-KT NOFT-KT

133. J. I. Mujika; J. M. Ugalde; X. Lopez

     Computational evaluation of pK(a) for oxygenated side chain containing amino acids interacting with Aluminum

     Theoretical Chemistry Accounts 2011 , 128 (4-6) , 477-484

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     @article{10-1007-s00214-010-0807-6,
       title = {Computational evaluation of pK(a) for oxygenated side chain containing amino acids interacting with Aluminum},
       author = {J. I. Mujika and J. M. Ugalde and X. Lopez},
       journal = {Theoretical Chemistry Accounts},
       year = {2011},
       volume = {128},
       number = {4-6},
       pages = {477-484},
       doi = {10.1007/s00214-010-0807-6},
       url = {https://doi.org/10.1007/s00214-010-0807-6},
     }

     Bio-KT

134. 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

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     @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

135. M. Piris; X. Lopez; F. Ruiperez; J. M. Matxain; J. M. Ugalde

     A natural orbital functional for multiconfigurational states

     Journal of Chemical Physics 2011 , 134 (16)

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     @article{10-1063-1-3582792,
       title = {A natural orbital functional for multiconfigurational states},
       author = {M. Piris and X. Lopez and F. Ruiperez and J. M. Matxain and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2011},
       volume = {134},
       number = {16},
       doi = {10.1063/1.3582792},
       url = {https://doi.org/10.1063/1.3582792},
     }

     NOFT Bio-KT POL-KT NOFT-KT

136. 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)

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     @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

137. X. Lopez; M. Piris; J. M. Matxain; J. M. Ugalde

     Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study

     Physical Chemistry Chemical Physics 2010 , 12 (40) , 12931-12934

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     @article{10-1039-c003379k,
       title = {Performance of PNOF3 for reactivity studies: X BO and X CN isomerization reactions (X = H, Li) as a case study},
       author = {X. Lopez and M. Piris and J. M. Matxain and J. M. Ugalde},
       journal = {Physical Chemistry Chemical Physics},
       year = {2010},
       volume = {12},
       number = {40},
       pages = {12931-12934},
       doi = {10.1039/c003379k},
       url = {https://doi.org/10.1039/c003379k},
     }

     NOFT Bio-KT POL-KT NOFT-KT

138. E. Formoso; J. M. Matxain; X. Lopez; D. M. York

     Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease A-CpA and Transition State-like Complexes

     Journal of Physical Chemistry B 2010 , 114 (21) , 7371-7382

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     @article{10-1021-jp909004y,
       title = {Molecular Dynamics Simulation of Bovine Pancreatic Ribonuclease A-CpA and Transition State-like Complexes},
       author = {E. Formoso and J. M. Matxain and X. Lopez and D. M. York},
       journal = {Journal of Physical Chemistry B},
       year = {2010},
       volume = {114},
       number = {21},
       pages = {7371-7382},
       doi = {10.1021/jp909004y},
       url = {https://doi.org/10.1021/jp909004y},
     }

     Bio-KT POL-KT

139. V. V. Karasiev; X. Lopez; J. M. Ugalde; E. V. Ludena

     KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS

     International Journal of Modern Physics B 2010 , 24 (25-26) , 5139-5151

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     @article{10-1142-s0217979210057274,
       title = {KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS},
       author = {V. V. Karasiev and X. Lopez and J. M. Ugalde and E. V. Ludena},
       journal = {International Journal of Modern Physics B},
       year = {2010},
       volume = {24},
       number = {25-26},
       pages = {5139-5151},
       doi = {10.1142/s0217979210057274},
       url = {https://doi.org/10.1142/s0217979210057274},
     }

     Bio-KT

140. J. M. Matxain; M. Piris; X. Lopez; J. M. Ugalde

     Complete basis set limit extrapolation calculations with PNOF3

     Chemical Physics Letters 2010 , 499 (1-3) , 164-167

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     @article{10-1016-j-cplett-2010-09-004,
       title = {Complete basis set limit extrapolation calculations with PNOF3},
       author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugalde},
       journal = {Chemical Physics Letters},
       year = {2010},
       volume = {499},
       number = {1-3},
       pages = {164-167},
       doi = {10.1016/j.cplett.2010.09.004},
       url = {https://doi.org/10.1016/j.cplett.2010.09.004},
     }

     NOFT Bio-KT POL-KT NOFT-KT

141. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     Communications: Accurate description of atoms and molecules by natural orbital functional theory

     Journal of Chemical Physics 2010 , 132 (3)

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     @article{10-1063-1-3298694,
       title = {Communications: Accurate description of atoms and molecules by natural orbital functional theory},
       author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2010},
       volume = {132},
       number = {3},
       doi = {10.1063/1.3298694},
       url = {https://doi.org/10.1063/1.3298694},
     }

     NOFT Bio-KT POL-KT NOFT-KT

142. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     Communication: The role of the positivity N-representability conditions in natural orbital functional theory

     Journal of Chemical Physics 2010 , 133 (11)

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     @article{10-1063-1-3481578,
       title = {Communication: The role of the positivity N-representability conditions in natural orbital functional theory},
       author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2010},
       volume = {133},
       number = {11},
       doi = {10.1063/1.3481578},
       url = {https://doi.org/10.1063/1.3481578},
     }

     NOFT Bio-KT POL-KT NOFT-KT

143. J. M. Matxain; M. Piris; X. Lopez; J. M. Ugaide

     Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

     Chemistry-a European Journal 2009 , 15 (20) , 5138-5144

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     @article{10-1002-chem-200802472,
       title = {Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters},
       author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugaide},
       journal = {Chemistry-a European Journal},
       year = {2009},
       volume = {15},
       number = {20},
       pages = {5138-5144},
       doi = {10.1002/chem.200802472},
       url = {https://doi.org/10.1002/chem.200802472},
     }

     Bio-KT POL-KT NOFT-KT

144. M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     Spin conserving natural orbital functional theory

     Journal of Chemical Physics 2009 , 131 (2)

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     @article{10-1063-1-3180958,
       title = {Spin conserving natural orbital functional theory},
       author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2009},
       volume = {131},
       number = {2},
       doi = {10.1063/1.3180958},
       url = {https://doi.org/10.1063/1.3180958},
     }

     NOFT Bio-KT POL-KT NOFT-KT

145. J. M. Mercero; M. Piris; J. M. Matxain; X. Lopez; J. M. Ugalde

     Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand

     Journal of the American Chemical Society 2009 , 131 (20) , 6949-+

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     @article{10-1021-ja8095043,
       title = {Sandwich Complexes of the Metalloaromatic eta(3)-Al3R3 Ligand},
       author = {J. M. Mercero and M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Journal of the American Chemical Society},
       year = {2009},
       volume = {131},
       number = {20},
       pages = {6949-+},
       doi = {10.1021/ja8095043},
       url = {https://doi.org/10.1021/ja8095043},
     }

     MatCat-NanoSurf MatCat-KT Bio-KT POL-KT NOFT-KT

146. J. I. Mujika; X. Lopez; A. J. Mulholland

     Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission

     Journal of Physical Chemistry B 2009 , 113 (16) , 5607-5616

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     @article{10-1021-jp808911p,
       title = {Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission},
       author = {J. I. Mujika and X. Lopez and A. J. Mulholland},
       journal = {Journal of Physical Chemistry B},
       year = {2009},
       volume = {113},
       number = {16},
       pages = {5607-5616},
       doi = {10.1021/jp808911p},
       url = {https://doi.org/10.1021/jp808911p},
     }

     Bio-KT

147. Y. Vara; T. Bello; E. Aldaba; A. Arrieta; J. L. Pizarro; M. I. Arriortua; X. Lopez; F. P. Cossio

     Trans-Stereoselectivity in the Reaction between Homophthalic Anhydride and Imines

     Organic Letters 2008 , 10 (21) , 4759-4762

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     @article{10-1021-ol801757r,
       title = {Trans-Stereoselectivity in the Reaction between Homophthalic Anhydride and Imines},
       author = {Y. Vara and T. Bello and E. Aldaba and A. Arrieta and J. L. Pizarro and M. I. Arriortua and X. Lopez and F. P. Cossio},
       journal = {Organic Letters},
       year = {2008},
       volume = {10},
       number = {21},
       pages = {4759-4762},
       doi = {10.1021/ol801757r},
       url = {https://doi.org/10.1021/ol801757r},
     }

     Bio-KT

148. 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)

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     @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

149. M. Piris; X. Lopez; J. M. Ugalde

     Natural orbital functional description of van der Waals interactions. A case study of the effect of the basis set for the helium dimer

     International Journal of Quantum Chemistry 2008 , 108 (10) , 1660-1663

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     @article{10-1002-qua-21572,
       title = {Natural orbital functional description of van der Waals interactions. A case study of the effect of the basis set for the helium dimer},
       author = {M. Piris and X. Lopez and J. M. Ugalde},
       journal = {International Journal of Quantum Chemistry},
       year = {2008},
       volume = {108},
       number = {10},
       pages = {1660-1663},
       doi = {10.1002/qua.21572},
       url = {https://doi.org/10.1002/qua.21572},
     }

     NOFT Bio-KT NOFT-KT

150. J. M. Matxain; E. Formoso; J. M. Mercero; M. Piris; X. Lopez; J. M. Ugalde

     Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

     Chemistry-a European Journal 2008 , 14 (28) , 8547-8554

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     @article{10-1002-chem-200800376,
       title = {Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters},
       author = {J. M. Matxain and E. Formoso and J. M. Mercero and M. Piris and X. Lopez and J. M. Ugalde},
       journal = {Chemistry-a European Journal},
       year = {2008},
       volume = {14},
       number = {28},
       pages = {8547-8554},
       doi = {10.1002/chem.200800376},
       url = {https://doi.org/10.1002/chem.200800376},
     }

     MatCat-KT Bio-KT POL-KT NOFT-KT

151. M. Piris; X. Lopez; J. M. Ugalde

     Electron-pair density relaxation holes

     Journal of Chemical Physics 2008 , 128 (21)

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     @article{10-1063-1-2937456,
       title = {Electron-pair density relaxation holes},
       author = {M. Piris and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2008},
       volume = {128},
       number = {21},
       doi = {10.1063/1.2937456},
       url = {https://doi.org/10.1063/1.2937456},
     }

     NOFT Bio-KT NOFT-KT

152. M. Piris; X. Lopez; J. M. Ugalde

     Correlation holes for the helium dimer

     Journal of Chemical Physics 2008 , 128 (13)

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     @article{10-1063-1-2883959,
       title = {Correlation holes for the helium dimer},
       author = {M. Piris and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2008},
       volume = {128},
       number = {13},
       doi = {10.1063/1.2883959},
       url = {https://doi.org/10.1063/1.2883959},
     }

     NOFT Bio-KT NOFT-KT

153. 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

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     @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

154. J. M. Matxain; L. A. Eriksson; J. M. Mercero; X. Lopez; M. Piris; J. M. Ugalde; J. Poater; E. Matito; M. Sola

     New solids based on B12N12 fullerenes

     JOURNAL OF PHYSICAL CHEMISTRY C 2007 , 111 (36) , 13354-13360

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     @article{10-1021-jp073773j,
       title = {New solids based on B12N12 fullerenes},
       author = {J. M. Matxain and L. A. Eriksson and J. M. Mercero and X. Lopez and M. Piris and J. M. Ugalde and J. Poater and E. Matito and M. Sola},
       journal = {JOURNAL OF PHYSICAL CHEMISTRY C},
       year = {2007},
       volume = {111},
       number = {36},
       pages = {13354-13360},
       doi = {10.1021/jp073773j},
       url = {https://doi.org/10.1021/jp073773j},
     }

     QCD-KT MatCat-KT Bio-KT POL-KT NOFT-KT

155. E. S. Sebastian; J. M. Matxain; L. A. Eriksson; R. H. Stote; A. Dejaegere; F. P. Cossio; X. Lopez

     Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on Mn2+

     Journal of Physical Chemistry B 2007 , 111 (30) , 9099-9103

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     @article{10-1021-jp071065s,
       title = {Metal ion dependent adhesion sites in integrins: A combined DFT and QMC study on Mn2+},
       author = {E. S. Sebastian and J. M. Matxain and L. A. Eriksson and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},
       journal = {Journal of Physical Chemistry B},
       year = {2007},
       volume = {111},
       number = {30},
       pages = {9099-9103},
       doi = {10.1021/jp071065s},
       url = {https://doi.org/10.1021/jp071065s},
     }

     Bio-KT POL-KT

156. J. M. Matxain; M. Piris; E. Formoso; J. M. Mercero; X. Lopez; J. M. Ugalde

     Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?

     Chemphyschem 2007 , 8 (14) , 2096-2099

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     @article{10-1002-cphc-200700428,
       title = {Endohedral stannaspherenes Mn@Sn-12 and its dimer: Ferromagnetic or antiferromagnetic?},
       author = {J. M. Matxain and M. Piris and E. Formoso and J. M. Mercero and X. Lopez and J. M. Ugalde},
       journal = {Chemphyschem},
       year = {2007},
       volume = {8},
       number = {14},
       pages = {2096-2099},
       doi = {10.1002/cphc.200700428},
       url = {https://doi.org/10.1002/cphc.200700428},
     }

     MatCat-KT Bio-KT POL-KT NOFT-KT

157. M. Piris; X. Lopez; J. M. Ugalde

     Dispersion interactions within the Piris natural orbital functional theory: The helium dimer

     Journal of Chemical Physics 2007 , 126 (21)

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     @article{10-1063-1-2743019,
       title = {Dispersion interactions within the Piris natural orbital functional theory: The helium dimer},
       author = {M. Piris and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2007},
       volume = {126},
       number = {21},
       doi = {10.1063/1.2743019},
       url = {https://doi.org/10.1063/1.2743019},
     }

     NOFT Bio-KT NOFT-KT

158. 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

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     @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

159. J. I. Mujika; J. M. Matxain; L. A. Eriksson; X. Lopez

     Resonance structures of the amide bond: The advantages of planarity

     Chemistry-a European Journal 2006 , 12 (27) , 7215-7224

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     @article{10-1002-chem-200600052,
       title = {Resonance structures of the amide bond: The advantages of planarity},
       author = {J. I. Mujika and J. M. Matxain and L. A. Eriksson and X. Lopez},
       journal = {Chemistry-a European Journal},
       year = {2006},
       volume = {12},
       number = {27},
       pages = {7215-7224},
       doi = {10.1002/chem.200600052},
       url = {https://doi.org/10.1002/chem.200600052},
     }

     Bio-KT POL-KT

160. J. I. Mujika; E. Formoso; J. M. Mercero; X. Lopez

     Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond

     Journal of Physical Chemistry B 2006 , 110 (30) , 15000-15011

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     @article{10-1021-jp0604037,
       title = {Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond},
       author = {J. I. Mujika and E. Formoso and J. M. Mercero and X. Lopez},
       journal = {Journal of Physical Chemistry B},
       year = {2006},
       volume = {110},
       number = {30},
       pages = {15000-15011},
       doi = {10.1021/jp0604037},
       url = {https://doi.org/10.1021/jp0604037},
     }

     MatCat-KT Bio-KT

161. T. J. Giese; B. A. Gregersen; Y. Liu; K. Nam; E. Mayaan; A. Moser; K. Range; A. N. Faza; C. S. Lopez; A. R. Lera; G. Schaftenaar; X. Lopez; T. S. Lee; G. Karypis; D. M. York

     QCRNA 1.0: A database of quantum calculations for RNA catalysis

     Journal of Molecular Graphics & Modelling 2006 , 25 (4) , 423-433

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     @article{10-1016-j-jmgm-2006-02-011,
       title = {QCRNA 1.0: A database of quantum calculations for RNA catalysis},
       author = {T. J. Giese and B. A. Gregersen and Y. Liu and K. Nam and E. Mayaan and A. Moser and K. Range and A. N. Faza and C. S. Lopez and A. R. Lera and G. Schaftenaar and X. Lopez and T. S. Lee and G. Karypis and D. M. York},
       journal = {Journal of Molecular Graphics & Modelling},
       year = {2006},
       volume = {25},
       number = {4},
       pages = {423-433},
       doi = {10.1016/j.jmgm.2006.02.011},
       url = {https://doi.org/10.1016/j.jmgm.2006.02.011},
     }

     Bio-KT

162. E. San Sebastian; J. M. Mercero; R. H. Stote; A. Dejaegere; F. P. Cossio; X. Lopez

     On the affinity regulation of the metal-ion-dependent adhesion sites in integrins

     Journal of the American Chemical Society 2006 , 128 (11) , 3554-3563

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     @article{10-1021-ja054142a,
       title = {On the affinity regulation of the metal-ion-dependent adhesion sites in integrins},
       author = {E. San Sebastian and J. M. Mercero and R. H. Stote and A. Dejaegere and F. P. Cossio and X. Lopez},
       journal = {Journal of the American Chemical Society},
       year = {2006},
       volume = {128},
       number = {11},
       pages = {3554-3563},
       doi = {10.1021/ja054142a},
       url = {https://doi.org/10.1021/ja054142a},
     }

     MatCat-KT Bio-KT

163. X. Lopez; A. Dejaegere; F. Leclerc; D. M. York; M. Karplus

     Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

     Journal of Physical Chemistry B 2006 , 110 (23) , 11525-11539

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     @article{10-1021-jp0603942,
       title = {Nucleophilic attack on phosphate diesters: A density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems},
       author = {X. Lopez and A. Dejaegere and F. Leclerc and D. M. York and M. Karplus},
       journal = {Journal of Physical Chemistry B},
       year = {2006},
       volume = {110},
       number = {23},
       pages = {11525-11539},
       doi = {10.1021/jp0603942},
       url = {https://doi.org/10.1021/jp0603942},
     }

     Bio-KT

164. X. Lopez; J. M. Ugalde; L. Echevarria; E. V. Ludena

     Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses

     Physical Review A 2006 , 74 (4)

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     @article{10-1103-physreva-74-042504,
       title = {Exact non-Born-Oppenheimer wave functions for three-particle Hookean systems with arbitrary masses},
       author = {X. Lopez and J. M. Ugalde and L. Echevarria and E. V. Ludena},
       journal = {Physical Review A},
       year = {2006},
       volume = {74},
       number = {4},
       doi = {10.1103/PhysRevA.74.042504},
       url = {https://doi.org/10.1103/PhysRevA.74.042504},
     }

     Bio-KT

165. 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

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     @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

166. J. I. Mujika; J. M. Mercero; X. Lopez

     Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond

     Journal of the American Chemical Society 2005 , 127 (12) , 4445-4453

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     @article{10-1021-ja044873v,
       title = {Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond},
       author = {J. I. Mujika and J. M. Mercero and X. Lopez},
       journal = {Journal of the American Chemical Society},
       year = {2005},
       volume = {127},
       number = {12},
       pages = {4445-4453},
       doi = {10.1021/ja044873v},
       url = {https://doi.org/10.1021/ja044873v},
     }

     MatCat-KT Bio-KT

167. J. M. Mercero; J. M. Matxain; X. Lopez; D. M. York; A. Largo; L. A. Eriksson; J. M. Ugalde

     Theoretical methods that help understanding the structure and reactivity of gas phase ions

     International Journal of Mass Spectrometry 2005 , 240 (1) , 37-99

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     @article{10-1016-j-ijms-2004-09-018,
       title = {Theoretical methods that help understanding the structure and reactivity of gas phase ions},
       author = {J. M. Mercero and J. M. Matxain and X. Lopez and D. M. York and A. Largo and L. A. Eriksson and J. M. Ugalde},
       journal = {International Journal of Mass Spectrometry},
       year = {2005},
       volume = {240},
       number = {1},
       pages = {37-99},
       doi = {10.1016/j.ijms.2004.09.018},
       url = {https://doi.org/10.1016/j.ijms.2004.09.018},
     }

     MatCat-KT Bio-KT POL-KT

168. X. Lopez; M. A. L. Marques; A. Castro; A. Rubio

     Optical absorption of the blue fluorescent protein: A first-principles study

     Journal of the American Chemical Society 2005 , 127 (35) , 12329-12337

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     @article{10-1021-ja050935l,
       title = {Optical absorption of the blue fluorescent protein: A first-principles study},
       author = {X. Lopez and M. A. L. Marques and A. Castro and A. Rubio},
       journal = {Journal of the American Chemical Society},
       year = {2005},
       volume = {127},
       number = {35},
       pages = {12329-12337},
       doi = {10.1021/ja050935l},
       url = {https://doi.org/10.1021/ja050935l},
     }

     Bio-KT

169. E. V. Ludena; X. Lopez; J. M. Ugalde

     Non-Born-Oppenheimer treatment of the H-2 Hookean molecule

     Journal of Chemical Physics 2005 , 123 (2)

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     @article{10-1063-1-1940611,
       title = {Non-Born-Oppenheimer treatment of the H-2 Hookean molecule},
       author = {E. V. Ludena and X. Lopez and J. M. Ugalde},
       journal = {Journal of Chemical Physics},
       year = {2005},
       volume = {123},
       number = {2},
       doi = {10.1063/1.1940611},
       url = {https://doi.org/10.1063/1.1940611},
     }

     Bio-KT

170. Y. Liu; X. Lopez; D. M. York

     Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory

     Chemical Communications 2005 , (31) (31) , 3909-3911

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     @article{10-1039-b502568k,
       title = {Kinetic isotope effects on thio-substituted biological phosphoryl transfer reactions from density-functional theory},
       author = {Y. Liu and X. Lopez and D. M. York},
       journal = {Chemical Communications},
       year = {2005},
       volume = {(31)},
       number = {31},
       pages = {3909-3911},
       doi = {10.1039/b502568k},
       url = {https://doi.org/10.1039/b502568k},
     }

     Bio-KT

171. X. Lopez; J. M. Ugalde; E. V. Ludena

     Extracular densities of the non-Born-Oppenheimer Hookean H-2 molecule

     Chemical Physics Letters 2005 , 412 (4-6) , 381-385

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     @article{10-1016-j-cplett-2005-07-015,
       title = {Extracular densities of the non-Born-Oppenheimer Hookean H-2 molecule},
       author = {X. Lopez and J. M. Ugalde and E. V. Ludena},
       journal = {Chemical Physics Letters},
       year = {2005},
       volume = {412},
       number = {4-6},
       pages = {381-385},
       doi = {10.1016/j.cplett.2005.07.015},
       url = {https://doi.org/10.1016/j.cplett.2005.07.015},
     }

     Bio-KT

172. Y. Liu; B. A. Gregersen; X. Lopez; D. M. York

     Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification

     Journal of Physical Chemistry B 2005 , 109 (42) , 19987-20003

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     @article{10-1021-jp053146z,
       title = {Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification},
       author = {Y. Liu and B. A. Gregersen and X. Lopez and D. M. York},
       journal = {Journal of Physical Chemistry B},
       year = {2005},
       volume = {109},
       number = {42},
       pages = {19987-20003},
       doi = {10.1021/jp053146z},
       url = {https://doi.org/10.1021/jp053146z},
     }

     Bio-KT

173. K. Range; M. J. McGrath; X. Lopez; D. M. York

     The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution

     Journal of the American Chemical Society 2004 , 126 (6) , 1654-1665

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     @article{10-1021-ja0356277,
       title = {The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution},
       author = {K. Range and M. J. McGrath and X. Lopez and D. M. York},
       journal = {Journal of the American Chemical Society},
       year = {2004},
       volume = {126},
       number = {6},
       pages = {1654-1665},
       doi = {10.1021/ja0356277},
       url = {https://doi.org/10.1021/ja0356277},
     }

     Bio-KT

174. 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

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     @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},
     }

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175. A. Zubia; F. P. Cossio; L. A. Morao; M. Rieumont; X. Lopez

     Quantitative evaluation of the catalytic activity of dendrimers with only one active center at the core: Application to the nitroaldol (Henry) reaction

     Journal of the American Chemical Society 2004 , 126 (16) , 5243-5252

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     @article{10-1021-ja039888s,
       title = {Quantitative evaluation of the catalytic activity of dendrimers with only one active center at the core: Application to the nitroaldol (Henry) reaction},
       author = {A. Zubia and F. P. Cossio and L. A. Morao and M. Rieumont and X. Lopez},
       journal = {Journal of the American Chemical Society},
       year = {2004},
       volume = {126},
       number = {16},
       pages = {5243-5252},
       doi = {10.1021/ja039888s},
       url = {https://doi.org/10.1021/ja039888s},
     }

     Bio-KT

176. C. S. Lopez; A. N. Faza; B. A. Gregersen; X. Lopez; A. R. Lera; D. M. York

     Pseudorotation of natural and chemically modified biological phosphoranes: Implications for RNA catalysis

     Chemphyschem 2004 , 5 (7) , 1045-1049

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     @article{10-1002-cphc-200400091,
       title = {Pseudorotation of natural and chemically modified biological phosphoranes: Implications for RNA catalysis},
       author = {C. S. Lopez and A. N. Faza and B. A. Gregersen and X. Lopez and A. R. Lera and D. M. York},
       journal = {Chemphyschem},
       year = {2004},
       volume = {5},
       number = {7},
       pages = {1045-1049},
       doi = {10.1002/cphc.200400091},
       url = {https://doi.org/10.1002/cphc.200400091},
     }

     Bio-KT

177. B. A. Gregersen; X. Lopez; D. M. York

     Hybrid QM/MM study of thio effects in transphosphorylation reactions: The role of solvation

     Journal of the American Chemical Society 2004 , 126 (24) , 7504-7513

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     @article{10-1021-ja031815l,
       title = {Hybrid QM/MM study of thio effects in transphosphorylation reactions: The role of solvation},
       author = {B. A. Gregersen and X. Lopez and D. M. York},
       journal = {Journal of the American Chemical Society},
       year = {2004},
       volume = {126},
       number = {24},
       pages = {7504-7513},
       doi = {10.1021/ja031815l},
       url = {https://doi.org/10.1021/ja031815l},
     }

     Bio-KT

178. E. V. Ludena; J. M. Ugalde; X. Lopez; J. Fernandez-Rico; G. Ramirez

     A reinterpretation of the nature of the Fermi hole

     Journal of Chemical Physics 2004 , 120 (2) , 540-547

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     @article{10-1063-1-1630024,
       title = {A reinterpretation of the nature of the Fermi hole},
       author = {E. V. Ludena and J. M. Ugalde and X. Lopez and J. Fernandez-Rico and G. Ramirez},
       journal = {Journal of Chemical Physics},
       year = {2004},
       volume = {120},
       number = {2},
       pages = {540-547},
       doi = {10.1063/1.1630024},
       url = {https://doi.org/10.1063/1.1630024},
     }

     Bio-KT

179. M. A. L. Marques; X. Lopez; D. Varsano; A. Castro; A. Rubio

     Time-dependent density-functional approach for biological chromophores: The case of the green fluorescent protein

     Physical Review Letters 2003 , 90 (25)

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     @article{10-1103-physrevlett-90-258101,
       title = {Time-dependent density-functional approach for biological chromophores: The case of the green fluorescent protein},
       author = {M. A. L. Marques and X. Lopez and D. Varsano and A. Castro and A. Rubio},
       journal = {Physical Review Letters},
       year = {2003},
       volume = {90},
       number = {25},
       doi = {10.1103/PhysRevLett.90.258101},
       url = {https://doi.org/10.1103/PhysRevLett.90.258101},
     }

     Bio-KT

180. X. Lopez; D. M. York

     Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus

     Theoretical Chemistry Accounts 2003 , 109 (3) , 149-159

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     @article{10-1007-s00214-002-0422-2,
       title = {Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus},
       author = {X. Lopez and D. M. York},
       journal = {Theoretical Chemistry Accounts},
       year = {2003},
       volume = {109},
       number = {3},
       pages = {149-159},
       doi = {10.1007/s00214-002-0422-2},
       url = {https://doi.org/10.1007/s00214-002-0422-2},
     }

     Bio-KT

181. J. M. Mercero; J. I. Mujika; J. M. Matxain; X. Lopez; J. M. Ugalde

     Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

     Chemical Physics 2003 , 295 (2) , 175-184

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     @article{10-1016-j-chemphys-2003-08-031,
       title = {Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes},
       author = {J. M. Mercero and J. I. Mujika and J. M. Matxain and X. Lopez and J. M. Ugalde},
       journal = {Chemical Physics},
       year = {2003},
       volume = {295},
       number = {2},
       pages = {175-184},
       doi = {10.1016/j.chemphys.2003.08.031},
       url = {https://doi.org/10.1016/j.chemphys.2003.08.031},
     }

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182. X. Lopez; J. I. Mujika; G. M. Blackburn; M. Karplus

     Alkaline hydrolysis of amide bonds: Effect of bond twist and nitrogen pyramidalization

     Journal of Physical Chemistry A 2003 , 107 (13) , 2304-2315

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     @article{10-1021-jp022014s,
       title = {Alkaline hydrolysis of amide bonds: Effect of bond twist and nitrogen pyramidalization},
       author = {X. Lopez and J. I. Mujika and G. M. Blackburn and M. Karplus},
       journal = {Journal of Physical Chemistry A},
       year = {2003},
       volume = {107},
       number = {13},
       pages = {2304-2315},
       doi = {10.1021/jp022014s},
       url = {https://doi.org/10.1021/jp022014s},
     }

     Bio-KT

183. J. I. Mujika; J. M. Mercero; X. Lopez

     A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods

     Journal of Physical Chemistry A 2003 , 107 (31) , 6099-6107

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     @article{10-1021-jp035228y,
       title = {A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods},
       author = {J. I. Mujika and J. M. Mercero and X. Lopez},
       journal = {Journal of Physical Chemistry A},
       year = {2003},
       volume = {107},
       number = {31},
       pages = {6099-6107},
       doi = {10.1021/jp035228y},
       url = {https://doi.org/10.1021/jp035228y},
     }

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184. A. R. Dinner; X. Lopez; M. Karplus

     A charge-scaling method to treat solvent in QM/MM simulations

     Theoretical Chemistry Accounts 2003 , 109 (3) , 118-124

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     @article{10-1007-s00214-002-0417-z,
       title = {A charge-scaling method to treat solvent in QM/MM simulations},
       author = {A. R. Dinner and X. Lopez and M. Karplus},
       journal = {Theoretical Chemistry Accounts},
       year = {2003},
       volume = {109},
       number = {3},
       pages = {118-124},
       doi = {10.1007/s00214-002-0417-z},
       url = {https://doi.org/10.1007/s00214-002-0417-z},
     }

     Bio-KT

185. X. Lopez; D. M. York; A. Dejaegere; M. Karplus

     Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A

     International Journal of Quantum Chemistry 2002 , 86 (1) , 10-26

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     @article{10-1002-qua-1601,
       title = {Theoretical studies on the hydrolysis of phosphate diesters in the gas phase, solution, and RNase A},
       author = {X. Lopez and D. M. York and A. Dejaegere and M. Karplus},
       journal = {International Journal of Quantum Chemistry},
       year = {2002},
       volume = {86},
       number = {1},
       pages = {10-26},
       doi = {10.1002/qua.1601},
       url = {https://doi.org/10.1002/qua.1601},
     }

     Bio-KT

186. X. Lopez; M. Schaefer; A. Dejaegere; M. Karplus

     Theoretical evaluation of pK(a) in phosphoranes: Implications for phosphate ester hydrolysis

     Journal of the American Chemical Society 2002 , 124 (18) , 5010-5018

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     @article{10-1021-ja011373i,
       title = {Theoretical evaluation of pK(a) in phosphoranes: Implications for phosphate ester hydrolysis},
       author = {X. Lopez and M. Schaefer and A. Dejaegere and M. Karplus},
       journal = {Journal of the American Chemical Society},
       year = {2002},
       volume = {124},
       number = {18},
       pages = {5010-5018},
       doi = {10.1021/ja011373i},
       url = {https://doi.org/10.1021/ja011373i},
     }

     Bio-KT

187. J. M. Mercero; J. M. Matxain; X. Lopez; J. E. Fowler; J. M. Ugalde

     Aluminum (III) interactions with the side chains of aromatic aminoacids

     International Journal of Quantum Chemistry 2002 , 90 (2) , 859-881

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     @article{10-1002-qua-952,
       title = {Aluminum (III) interactions with the side chains of aromatic aminoacids},
       author = {J. M. Mercero and J. M. Matxain and X. Lopez and J. E. Fowler and J. M. Ugalde},
       journal = {International Journal of Quantum Chemistry},
       year = {2002},
       volume = {90},
       number = {2},
       pages = {859-881},
       doi = {10.1002/qua.952},
       url = {https://doi.org/10.1002/qua.952},
     }

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188. M. Schuman; X. Lopez; M. Karplus; V. Gouverneur

     Synthesis of a novel diarylphosphinic acid: a distorted ground state mimic and transition state analogue for amide hydrolysis

     Tetrahedron 2001 , 57 (52) , 10299-10307

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     @article{10-1016-s0040-4020-01-01048-1,
       title = {Synthesis of a novel diarylphosphinic acid: a distorted ground state mimic and transition state analogue for amide hydrolysis},
       author = {M. Schuman and X. Lopez and M. Karplus and V. Gouverneur},
       journal = {Tetrahedron},
       year = {2001},
       volume = {57},
       number = {52},
       pages = {10299-10307},
       doi = {10.1016/s0040-4020(01)01048-1},
       url = {https://doi.org/10.1016/s0040-4020(01)01048-1},
     }

     Bio-KT

189. X. Lopez; A. Dejaegere; M. Karplus

     Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: Application of Hammond and anti-Hammond postulates to understand hydrolysis in solution

     Journal of the American Chemical Society 2001 , 123 (47) , 11755-11763

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     @article{10-1021-ja010683y,
       title = {Solvent effects on the reaction coordinate of the hydrolysis of phosphates and sulfates: Application of Hammond and anti-Hammond postulates to understand hydrolysis in solution},
       author = {X. Lopez and A. Dejaegere and M. Karplus},
       journal = {Journal of the American Chemical Society},
       year = {2001},
       volume = {123},
       number = {47},
       pages = {11755-11763},
       doi = {10.1021/ja010683y},
       url = {https://doi.org/10.1021/ja010683y},
     }

     Bio-KT

190. X. Lopez

     Parameterization of an AM1/d Hamiltonian to treat nucleophilic reactions on phosphates of biological interest

     Abstracts of Papers of the American Chemical Society 2001 , 222 , U395-U395

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     @article{rn402,
       title = {Parameterization of an AM1/d Hamiltonian to treat nucleophilic reactions on phosphates of biological interest},
       author = {X. Lopez},
       journal = {Abstracts of Papers of the American Chemical Society},
       year = {2001},
       volume = {222},
       pages = {U395-U395},
     }

     Bio-KT

191. X. Lopez; S. Z. Zlatkova; D. M. York

     New semiempirical specific reaction parameter Hamiltonian for biological phosphate hydrolysis

     Abstracts of Papers of the American Chemical Society 2001 , 222 , U401-U401

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     @article{rn401,
       title = {New semiempirical specific reaction parameter Hamiltonian for biological phosphate hydrolysis},
       author = {X. Lopez and S. Z. Zlatkova and D. M. York},
       journal = {Abstracts of Papers of the American Chemical Society},
       year = {2001},
       volume = {222},
       pages = {U401-U401},
     }

     Bio-KT

192. S. Z. Zlatkova; K. Range; X. Lopez; D. York

     Development of an ab initio database for biological phosphate hydrolysis

     Abstracts of Papers of the American Chemical Society 2001 , 222 , U400-U401

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     @article{rn403,
       title = {Development of an ab initio database for biological phosphate hydrolysis},
       author = {S. Z. Zlatkova and K. Range and X. Lopez and D. York},
       journal = {Abstracts of Papers of the American Chemical Society},
       year = {2001},
       volume = {222},
       pages = {U400-U401},
     }

     Bio-KT

193. J. M. Mercero; A. Irigoras; X. Lopez; J. E. Fowler; J. M. Ugalde

     Aluminum (III) interactions with sulfur-containing amino acid chains

     Journal of Physical Chemistry A 2001 , 105 (31) , 7446-7453

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     @article{10-1021-jp0112121,
       title = {Aluminum (III) interactions with sulfur-containing amino acid chains},
       author = {J. M. Mercero and A. Irigoras and X. Lopez and J. E. Fowler and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {2001},
       volume = {105},
       number = {31},
       pages = {7446-7453},
       doi = {10.1021/jp0112121},
       url = {https://doi.org/10.1021/jp0112121},
     }

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194. X. Lopez; C. Sarasola; J. M. Ugalde

     Transition energies and emission oscillator strengths of helium in model plasma environments

     Journal of Physical Chemistry A 1997 , 101 (10) , 1804-1807

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     @article{10-1021-jp9623103,
       title = {Transition energies and emission oscillator strengths of helium in model plasma environments},
       author = {X. Lopez and C. Sarasola and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {1997},
       volume = {101},
       number = {10},
       pages = {1804-1807},
       doi = {10.1021/jp9623103},
       url = {https://doi.org/10.1021/jp9623103},
     }

     Bio-KT

195. E. M. Cruz; J. E. Fowler; X. Lopez; J. M. Ugalde

     Reaction of P+ (P-3) with methylamine: A detailed study of the potential energy surface and reaction mechanisms

     Journal of Physical Chemistry A 1997 , 101 (26) , 4807-4813

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     @article{10-1021-jp970396,
       title = {Reaction of P+ (P-3) with methylamine: A detailed study of the potential energy surface and reaction mechanisms},
       author = {E. M. Cruz and J. E. Fowler and X. Lopez and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {1997},
       volume = {101},
       number = {26},
       pages = {4807-4813},
       doi = {10.1021/jp970396+},
       url = {https://doi.org/10.1021/jp970396+},
     }

     Bio-KT

196. E. M. Cruz; X. Lopez; M. Sarobe; F. P. Cossio; J. M. Ugalde

     G2 study of triplet H-4,Si,P (+) potential energy surface: Mechanism for reaction of P+(P-3) with silane

     Journal of Computational Chemistry 1997 , 18 (1) , 9-19

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     @article{rn225,
       title = {G2 study of triplet H-4,Si,P (+) potential energy surface: Mechanism for reaction of P+(P-3) with silane},
       author = {E. M. Cruz and X. Lopez and M. Sarobe and F. P. Cossio and J. M. Ugalde},
       journal = {Journal of Computational Chemistry},
       year = {1997},
       volume = {18},
       number = {1},
       pages = {9-19},
       doi = {10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u},
       url = {https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u},
     }

     Bio-KT

197. E. M. Cruz; X. Lopez; M. Ayerbe; J. M. Ugalde

     G2 study of the triplet and singlet H-3,P-2 (+) potential energy surfaces. Mechanisms for the reaction of P+(D-1,P-3) with PH3

     Journal of Physical Chemistry A 1997 , 101 (11) , 2166-2172

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     @article{10-1021-jp962357o,
       title = {G2 study of the triplet and singlet H-3,P-2 (+) potential energy surfaces. Mechanisms for the reaction of P+(D-1,P-3) with PH3},
       author = {E. M. Cruz and X. Lopez and M. Ayerbe and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {1997},
       volume = {101},
       number = {11},
       pages = {2166-2172},
       doi = {10.1021/jp962357o},
       url = {https://doi.org/10.1021/jp962357o},
     }

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198. J. M. Ugalde; C. Sarasola; X. Lopez

     Atomic and molecular bound ground states of the Yukawa potential

     Physical Review A 1997 , 56 (2) , 1642-1645

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     @article{10-1103-physreva-56-1642,
       title = {Atomic and molecular bound ground states of the Yukawa potential},
       author = {J. M. Ugalde and C. Sarasola and X. Lopez},
       journal = {Physical Review A},
       year = {1997},
       volume = {56},
       number = {2},
       pages = {1642-1645},
       doi = {10.1103/PhysRevA.56.1642},
       url = {https://doi.org/10.1103/PhysRevA.56.1642},
     }

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199. J. M. Mercero; X. Lopez; J. E. Fowler; J. M. Ugalde

     Ab-initio studies of alternant X2Y2 rings (X=N, P, As, and Sb and Y=O, S, Se, and Te). Planar versus butterfly structures

     Journal of Physical Chemistry A 1997 , 101 (30) , 5574-5579

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     @article{10-1021-jp970585s,
       title = {Ab-initio studies of alternant X2Y2 rings (X=N, P, As, and Sb and Y=O, S, Se, and Te). Planar versus butterfly structures},
       author = {J. M. Mercero and X. Lopez and J. E. Fowler and J. M. Ugalde},
       journal = {Journal of Physical Chemistry A},
       year = {1997},
       volume = {101},
       number = {30},
       pages = {5574-5579},
       doi = {10.1021/jp970585s},
       url = {https://doi.org/10.1021/jp970585s},
     }

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200. B. Lecea; I. Arrastia; A. Arrieta; G. Roa; X. Lopez; M. I. Arriortua; J. M. Ugalde; F. P. Cossio

     Solvent and substituent effects in the periselectivity of the Staudinger reaction between ketenes and alpha,beta-unsaturated imines. A theoretical and experimental study

     Journal of Organic Chemistry 1996 , 61 (9) , 3070-3079

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     @article{10-1021-jo951867w,
       title = {Solvent and substituent effects in the periselectivity of the Staudinger reaction between ketenes and alpha,beta-unsaturated imines. A theoretical and experimental study},
       author = {B. Lecea and I. Arrastia and A. Arrieta and G. Roa and X. Lopez and M. I. Arriortua and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of Organic Chemistry},
       year = {1996},
       volume = {61},
       number = {9},
       pages = {3070-3079},
       doi = {10.1021/jo951867w},
       url = {https://doi.org/10.1021/jo951867w},
     }

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201. A. Irigoras; J. M. Ugalde; X. Lopez; C. Sarasola

     On the dissociation energy of Ti(OH2)(+). An MCSCF, CCSD(T), and DFT study

     Canadian Journal of Chemistry-Revue Canadienne De Chimie 1996 , 74 (10) , 1824-1829

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     @article{10-1139-v96-203,
       title = {On the dissociation energy of Ti(OH2)(+). An MCSCF, CCSD(T), and DFT study},
       author = {A. Irigoras and J. M. Ugalde and X. Lopez and C. Sarasola},
       journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
       year = {1996},
       volume = {74},
       number = {10},
       pages = {1824-1829},
       doi = {10.1139/v96-203},
       url = {https://doi.org/10.1139/v96-203},
     }

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202. X. Lopez; J. M. Ugalde; C. Sarasola; F. P. Cossio

     On the accuracy of density functional theory for ion-molecule clusters. A case study of PL(n)(+) clusters of the first and second row hydrides

     Canadian Journal of Chemistry 1996 , 74 (6) , 1032-1048

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     @article{10-1139-v96-116,
       title = {On the accuracy of density functional theory for ion-molecule clusters. A case study of PL(n)(+) clusters of the first and second row hydrides},
       author = {X. Lopez and J. M. Ugalde and C. Sarasola and F. P. Cossio},
       journal = {Canadian Journal of Chemistry},
       year = {1996},
       volume = {74},
       number = {6},
       pages = {1032-1048},
       doi = {10.1139/v96-116},
       url = {https://doi.org/10.1139/v96-116},
     }

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203. X. Lopez; J. M. Ugalde; F. P. Cossio

     Characterization of (P(+)L(x))L(y) ion molecule clusters of first-row hydrides

     Journal of the American Chemical Society 1996 , 118 (11) , 2718-2725

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     @article{10-1021-ja952257g,
       title = {Characterization of (P(+)L(x))L(y) ion molecule clusters of first-row hydrides},
       author = {X. Lopez and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of the American Chemical Society},
       year = {1996},
       volume = {118},
       number = {11},
       pages = {2718-2725},
       doi = {10.1021/ja952257g},
       url = {https://doi.org/10.1021/ja952257g},
     }

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204. A. Largo; C. Barrientos; X. Lopez; F. P. Cossio; J. M. Ugalde

     THEORETICAL-STUDIES OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - THE REACTION OF P+ WITH ACETYLENE

     Journal of Physical Chemistry 1995 , 99 (17) , 6432-6440

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     @article{10-1021-j100017a023,
       title = {THEORETICAL-STUDIES OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - THE REACTION OF P+ WITH ACETYLENE},
       author = {A. Largo and C. Barrientos and X. Lopez and F. P. Cossio and J. M. Ugalde},
       journal = {Journal of Physical Chemistry},
       year = {1995},
       volume = {99},
       number = {17},
       pages = {6432-6440},
       doi = {10.1021/j100017a023},
       url = {https://doi.org/10.1021/j100017a023},
     }

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205. B. Lecea; A. Arrieta; X. Lopez; J. M. Ugalde; F. P. Cossio

     ON THE STEREOCHEMICAL OUTCOME OF THE CATALYZED AND UNCATALYZED CYCLOADDITION REACTION BETWEEN ACTIVATED KETENES AND ALDEHYDES TO FORM CIS-2-OXETANONES AND TRANS-2-OXETANONES - AN AB-INITIO STUDY

     Journal of the American Chemical Society 1995 , 117 (49) , 12314-12321

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     @article{10-1021-ja00154a034,
       title = {ON THE STEREOCHEMICAL OUTCOME OF THE CATALYZED AND UNCATALYZED CYCLOADDITION REACTION BETWEEN ACTIVATED KETENES AND ALDEHYDES TO FORM CIS-2-OXETANONES AND TRANS-2-OXETANONES - AN AB-INITIO STUDY},
       author = {B. Lecea and A. Arrieta and X. Lopez and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of the American Chemical Society},
       year = {1995},
       volume = {117},
       number = {49},
       pages = {12314-12321},
       doi = {10.1021/ja00154a034},
       url = {https://doi.org/10.1021/ja00154a034},
     }

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206. X. Lopez; M. Ayerbe; J. M. Ugalde; F. P. Cossio

     MECHANISMS FOR THE REACTION OF TRIPLEX P+ WITH XH (X=CL, F) - FORMATION OF THE P-X BOND

     Journal of Physical Chemistry 1995 , 99 (18) , 6812-6818

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     @article{10-1021-j100018a010,
       title = {MECHANISMS FOR THE REACTION OF TRIPLEX P+ WITH XH (X=CL, F) - FORMATION OF THE P-X BOND},
       author = {X. Lopez and M. Ayerbe and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of Physical Chemistry},
       year = {1995},
       volume = {99},
       number = {18},
       pages = {6812-6818},
       doi = {10.1021/j100018a010},
       url = {https://doi.org/10.1021/j100018a010},
     }

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207. E. M. Cruz; X. Lopez; J. M. Ugalde; F. P. Cossio

     G1 AND G2 STUDY OF THE TRIPLET H-4, C, O, P (+) POTENTIAL-ENERGY SURFACE - MECHANISMS FOR THE REACTION OF P+ (P-3) WITH METHANOL

     Journal of Physical Chemistry 1995 , 99 (32) , 12170-12178

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     @article{10-1021-j100032a019,
       title = {G1 AND G2 STUDY OF THE TRIPLET H-4, C, O, P (+) POTENTIAL-ENERGY SURFACE - MECHANISMS FOR THE REACTION OF P+ (P-3) WITH METHANOL},
       author = {E. M. Cruz and X. Lopez and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of Physical Chemistry},
       year = {1995},
       volume = {99},
       number = {32},
       pages = {12170-12178},
       doi = {10.1021/j100032a019},
       url = {https://doi.org/10.1021/j100032a019},
     }

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208. X. Lopez; J. M. Ugalde; F. P. Cossio; A. Largo; C. Barrientos

     TOPOLOGICAL ANALYSIS OF THE CHARGE-DENSITY FOR PHOSPHORUS ION-MOLECULE COMPLEXES BOUND TO WATER AND AMMONIA MOLECULES

     Journal of Physical Chemistry 1994 , 98 (12) , 3148-3153

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     @article{10-1021-j100063a017,
       title = {TOPOLOGICAL ANALYSIS OF THE CHARGE-DENSITY FOR PHOSPHORUS ION-MOLECULE COMPLEXES BOUND TO WATER AND AMMONIA MOLECULES},
       author = {X. Lopez and J. M. Ugalde and F. P. Cossio and A. Largo and C. Barrientos},
       journal = {Journal of Physical Chemistry},
       year = {1994},
       volume = {98},
       number = {12},
       pages = {3148-3153},
       doi = {10.1021/j100063a017},
       url = {https://doi.org/10.1021/j100063a017},
     }

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209. A. Largo; C. Barrientos; X. Lopez; J. M. Ugalde

     THEORETICAL-STUDY OF THE C2P RADICAL AND (C2P)(+) SPECIES

     Journal of Physical Chemistry 1994 , 98 (15) , 3985-3988

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     @article{10-1021-j100066a013,
       title = {THEORETICAL-STUDY OF THE C2P RADICAL AND (C2P)(+) SPECIES},
       author = {A. Largo and C. Barrientos and X. Lopez and J. M. Ugalde},
       journal = {Journal of Physical Chemistry},
       year = {1994},
       volume = {98},
       number = {15},
       pages = {3985-3988},
       doi = {10.1021/j100066a013},
       url = {https://doi.org/10.1021/j100066a013},
     }

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210. X. Lopez; A. Irigoras; J. M. Ugalde; F. P. Cossio

     CHARACTERIZATION OF THE P(+)L(N), ION-MOLECULE CLUSTERS OF THE FIRST-ROW AND SECOND-ROW HYDRIDES

     Journal of the American Chemical Society 1994 , 116 (23) , 10670-10678

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     @article{10-1021-ja00102a036,
       title = {CHARACTERIZATION OF THE P(+)L(N), ION-MOLECULE CLUSTERS OF THE FIRST-ROW AND SECOND-ROW HYDRIDES},
       author = {X. Lopez and A. Irigoras and J. M. Ugalde and F. P. Cossio},
       journal = {Journal of the American Chemical Society},
       year = {1994},
       volume = {116},
       number = {23},
       pages = {10670-10678},
       doi = {10.1021/ja00102a036},
       url = {https://doi.org/10.1021/ja00102a036},
     }

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211. X. Lopez; F. P. Cossio; J. M. Ugalde; C. Barrientos; A. Largo

     AB-INITIO CHARACTERIZATION OF GASEOUS (CO2P)(+) SPECIES

     Journal of Physical Chemistry 1994 , 98 (9) , 2294-2297

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     @article{10-1021-j100060a014,
       title = {AB-INITIO CHARACTERIZATION OF GASEOUS (CO2P)(+) SPECIES},
       author = {X. Lopez and F. P. Cossio and J. M. Ugalde and C. Barrientos and A. Largo},
       journal = {Journal of Physical Chemistry},
       year = {1994},
       volume = {98},
       number = {9},
       pages = {2294-2297},
       doi = {10.1021/j100060a014},
       url = {https://doi.org/10.1021/j100060a014},
     }

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212. J. Maiz; A. Arrieta; X. Lopez; J. M. Ugalde; F. P. Cossio

     TRANSITION STRUCTURES FOR THE REFORMATSKY REACTION - A THEORETICAL (MNDO-PM3) STUDY

     Tetrahedron Letters 1993 , 34 (38) , 6111-6114

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     @article{10-1016-s0040-4039-00-61743-4,
       title = {TRANSITION STRUCTURES FOR THE REFORMATSKY REACTION - A THEORETICAL (MNDO-PM3) STUDY},
       author = {J. Maiz and A. Arrieta and X. Lopez and J. M. Ugalde and F. P. Cossio},
       journal = {Tetrahedron Letters},
       year = {1993},
       volume = {34},
       number = {38},
       pages = {6111-6114},
       doi = {10.1016/s0040-4039(00)61743-4},
       url = {https://doi.org/10.1016/s0040-4039(00)61743-4},
     }

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213. X. Lopez; J. M. Ugalde; C. Barrientos; A. Largo; P. Redondo

     THEORETICAL-STUDY OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - REACTION OF P+ WITH SH2

     Journal of Physical Chemistry 1993 , 97 (8) , 1521-1525

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     @article{10-1021-j100110a011,
       title = {THEORETICAL-STUDY OF POSSIBLE PROCESSES FOR THE INTERSTELLAR PRODUCTION OF PHOSPHORUS-COMPOUNDS - REACTION OF P+ WITH SH2},
       author = {X. Lopez and J. M. Ugalde and C. Barrientos and A. Largo and P. Redondo},
       journal = {Journal of Physical Chemistry},
       year = {1993},
       volume = {97},
       number = {8},
       pages = {1521-1525},
       doi = {10.1021/j100110a011},
       url = {https://doi.org/10.1021/j100110a011},
     }

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214. F. Cossio; B. Lecea; X. Lopez; G. Roa; A. Arrieta; J. M. Ugalde

     AN AB-INITIO STUDY ON THE MECHANISM OF THE ALKENE ISOCYANATE CYCLOADDITION REACTION TO FORM BETA-LACTAMS

     Journal of the Chemical Society-Chemical Communications 1993 , (18) (18) , 1450-1452

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     @article{10-1039-c39930001450,
       title = {AN AB-INITIO STUDY ON THE MECHANISM OF THE ALKENE ISOCYANATE CYCLOADDITION REACTION TO FORM BETA-LACTAMS},
       author = {F. Cossio and B. Lecea and X. Lopez and G. Roa and A. Arrieta and J. M. Ugalde},
       journal = {Journal of the Chemical Society-Chemical Communications},
       year = {1993},
       volume = {(18)},
       number = {18},
       pages = {1450-1452},
       doi = {10.1039/c39930001450},
       url = {https://doi.org/10.1039/c39930001450},
     }

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215. C. Sarasola; X. Lopez; A. Arrieta; C. Barrientos; A. Largo; J. M. Ugalde

     ABINITIO CHARACTERIZATION OF NOVEL GASEOUS (PO)2+ SPECIES

     Journal of Physical Chemistry 1993 , 97 (22) , 5860-5863

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     @article{10-1021-j100124a013,
       title = {ABINITIO CHARACTERIZATION OF NOVEL GASEOUS (PO)2+ SPECIES},
       author = {C. Sarasola and X. Lopez and A. Arrieta and C. Barrientos and A. Largo and J. M. Ugalde},
       journal = {Journal of Physical Chemistry},
       year = {1993},
       volume = {97},
       number = {22},
       pages = {5860-5863},
       doi = {10.1021/j100124a013},
       url = {https://doi.org/10.1021/j100124a013},
     }

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216. X. Lopez; C. Sarasola; B. Lecea; A. Largo; C. Barrientos; J. M. Ugalde

     ABINITIO CHARACTERIZATION OF GASEOUS P2O2

     Journal of Physical Chemistry 1993 , 97 (16) , 4078-4079

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     @article{10-1021-j100118a024,
       title = {ABINITIO CHARACTERIZATION OF GASEOUS P2O2},
       author = {X. Lopez and C. Sarasola and B. Lecea and A. Largo and C. Barrientos and J. M. Ugalde},
       journal = {Journal of Physical Chemistry},
       year = {1993},
       volume = {97},
       number = {16},
       pages = {4078-4079},
       doi = {10.1021/j100118a024},
       url = {https://doi.org/10.1021/j100118a024},
     }

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217. X. Lopez; J. M. Ugalde; F. P. Cossio; B. Lecea; A. Largo; C. Barrientos

     AB-INITIO STUDY OF PHOSPHORUS ION COMPLEXES OF AMMONIA AND WATER

     Journal of Physical Chemistry 1993 , 97 (37) , 9337-9340

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     @article{10-1021-j100139a014,
       title = {AB-INITIO STUDY OF PHOSPHORUS ION COMPLEXES OF AMMONIA AND WATER},
       author = {X. Lopez and J. M. Ugalde and F. P. Cossio and B. Lecea and A. Largo and C. Barrientos},
       journal = {Journal of Physical Chemistry},
       year = {1993},
       volume = {97},
       number = {37},
       pages = {9337-9340},
       doi = {10.1021/j100139a014},
       url = {https://doi.org/10.1021/j100139a014},
     }

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218. F. P. Cossio; J. M. Ugalde; X. Lopez; B. Lecea; C. Palomo

     A SEMIEMPIRICAL THEORETICAL-STUDY ON THE FORMATION OF BETA-LACTAMS FROM KETENES AND IMINES

     Journal of the American Chemical Society 1993 , 115 (3) , 995-1004

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     @article{10-1021-ja00056a026,
       title = {A SEMIEMPIRICAL THEORETICAL-STUDY ON THE FORMATION OF BETA-LACTAMS FROM KETENES AND IMINES},
       author = {F. P. Cossio and J. M. Ugalde and X. Lopez and B. Lecea and C. Palomo},
       journal = {Journal of the American Chemical Society},
       year = {1993},
       volume = {115},
       number = {3},
       pages = {995-1004},
       doi = {10.1021/ja00056a026},
       url = {https://doi.org/10.1021/ja00056a026},
     }

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