Full Prof. Xabier Lopez

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1039-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1016-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@inbook{10-1146-annurev-biophys-060320-091827,
  title = {Learning to Model G-Quadruplexes: Current Methods and Perspectives},
  author = {I. O. Luzuriaga and X. Lopez and A. Gil},
  journal = {Annual Review of Biophysics},
  year = {2021},
  volume = {50},
  number = {1},
  pages = {209-243},
  doi = {10.1146/annurev-biophys-060320-091827},
  url = {https://doi.org/10.1146/annurev-biophys-060320-091827},
}

@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},
}

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

@article{10-1016-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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1021-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1039-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@inbook{piris-2014-one-electron-picture-pnof5-chapter,
  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},
  booktitle = {Highlights in Theoretical Chemistry},
  publisher = {Springer},
  year = {2014},
  volume = {5},
  pages = {5-15},
  url = {http://www.springer.com/la/book/9783642412714},
}

@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},
}

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

@article{10-1021-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},
}

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

@article{10-1007-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1063-1-3582792,
  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},
}

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

@article{10-1039-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1002-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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1021-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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1002-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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

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

@article{10-1021-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},
}

@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},
}

@inproceedings{rn112,
  title = {Pair densities for the Hooke and Hooke-Calogero models of the non-Born-Oppenheimer hydrogen molecule},
  author = {E. V. Ludena and X. Lopez and J. M. Ugalde},
  year = {2005},
  volume = {4A-4B},
  pages = {1217-1221},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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+},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}

@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},
}