Prof. Xabier Lopez

@article{Luna2026b,

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},

doi = {10.1016/j.resconrec.2025.108686},

issn = {0921-3449},

year  = {2026},

date = {2026-02-23},

journal = {Resources, Conservation and Recycling},

volume = {226},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jiménez-García2026,

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},

doi = {10.1021/acs.jpclett.5c03753},

issn = {1948-7185},

year  = {2026},

date = {2026-02-19},

urldate = {2026-02-19},

journal = {J. Phys. Chem. Lett.},

volume = {17},

number = {7},

pages = {2094--2102},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Guimarães2025,

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},

doi = {10.1021/acs.jcim.5c01654},

issn = {1549-960X},

year  = {2026},

date = {2026-01-12},

urldate = {2026-01-12},

journal = {J. Chem. Inf. Model.},

volume = {66},

number = {1},

pages = {668--683},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{DeSancho2025,

title = {Crossover in aromatic amino acid interaction strength between tyrosine and phenylalanine in biomolecular condensates},

author = {David De Sancho and Xabier Lopez},

doi = {10.7554/elife.104950},

issn = {2050-084X},

year  = {2025},

date = {2025-12-04},

urldate = {2025-12-04},

journal = {ELIFE},

volume = {14},

number = {RP104950},

publisher = {eLife Sciences Publications, Ltd},

abstract = {<jats:p>Biomolecular condensates often form through the self-assembly of disordered proteins with low-complexity sequences. In these polypeptides, the aromatic amino acids phenylalanine and tyrosine act as key ‘sticker’ residues, driving the cohesion of dense phases. Recent studies on condensates suggest a hierarchy in sticker strength, with tyrosine being more adhesive than phenylalanine. This hierarchy aligns with experimental data on amino acids solubilities and potentials of mean force derived from atomistic simulations. However, it contradicts conventional chemical intuition based on hydrophobicity scales and pairwise contact statistics from experimental structures of proteins, which suggest that phenylalanine should be the stronger sticker. In this work, we use molecular dynamics simulations and quantum chemistry calculations to resolve this apparent discrepancy. Using simple model peptides and side-chain analogues, we demonstrate that the experimentally observed hierarchy arises from the lower free energy of transfer of tyrosine into the condensate, mediated by both stronger protein-protein interactions and solvation effects in the condensate environment. Notably, as the dielectric constant of the media surrounding the stickers approaches that of an apolar solvent, the trend reverses, and phenylalanine becomes the stronger sticker. These findings highlight the role of the chemical environment in modulating protein-protein interactions, providing a clear explanation for the crossover in sticker strength between tyrosine and phenylalanine in different media.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Olaizola2025,

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},

doi = {10.1016/j.jhep.2025.04.034},

issn = {0168-8278},

year  = {2025},

date = {2025-11-04},

journal = {Journal of Hepatology},

volume = {83},

number = {5},

pages = {1077--1091},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Urriolabeitia2025,

title = {Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT},

author = {Asier Urriolabeitia and Julia Contreras-García and David De Sancho and Xabier López},

doi = {10.1021/acs.jcim.5c01501},

issn = {1549-960X},

year  = {2025},

date = {2025-10-13},

urldate = {2025-10-13},

journal = {J. Chem. Inf. Model.},

volume = {65},

number = {19},

pages = {10613--10623},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ludeña2025,

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},

doi = {10.1063/5.0272982},

issn = {1089-7690},

year  = {2025},

date = {2025-09-28},

urldate = {2025-09-28},

volume = {163},

number = {12},

publisher = {AIP Publishing},

abstract = {<jats:p>The current status of the theoretical foundations of the Chiral-Induced Spin Selectivity (CISS) effect has substantially improved from its original one-electron formulation. However, there is a need to improve the inclusion of electron–vibrational interaction, the exchange and correlation effects arising from electron–electron interactions, and non-Born–Oppenheimer coupling to enhance the predictive power of the theory and its agreement with experiments. In an attempt to overcome these difficulties, we advance in the present work a microscopic quantum mechanical treatment of CISS based on the relativistic Breit–Pauli many-particle Hamiltonian. In particular, we determine in this context the effect that including non-Born–Oppenheimer components arising in a Taylor expansion of the electron–nuclear potential has on the spin–orbit coupling term of this Hamiltonian. We also consider in this framework the electron–electron exchange and correlation effects and propose some practical approximations based on non-relativistic approaches. Finally, we extend the application of the Breit–Pauli Hamiltonian to describe nuclear–nuclear spin interactions and discuss the possibility of explaining enantiomeric selectivity in cross-polarization nuclear magnetic resonance experiments.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Balahoju2025,

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},

doi = {10.1021/acsomega.5c02989},

issn = {2470-1343},

year  = {2025},

date = {2025-06-10},

journal = {ACS Omega},

volume = {10},

number = {22},

pages = {23798--23807},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2025,

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},

doi = {10.1063/5.0250636},

issn = {1089-7690},

year  = {2025},

date = {2025-03-28},

volume = {162},

number = {12},

publisher = {AIP Publishing},

abstract = {Economical multireference (MR) diagnostics are essential for high-throughput computational studies, enabling the rapid and accurate identification of molecules affected by nondynamic correlation within large molecular datasets. Although various MR diagnostics have been proposed, benchmarking studies that help identify the criteria for an effective diagnostic are still scarce. In this article, we examine a wide range of correlation measures to evaluate their potential as MR diagnostics. We identify a small set of valid size-intensive correlation measures based on maximum metrics, exhibiting similar predictive values. Among these, we highlight INDmax, which offers an easy interpretation: it captures the largest deviation of a natural orbital occupancy from the boundary values corresponding to a single-reference wave function. No energy-based correlation measure was found suitable for constructing MR diagnostics. Finally, we demonstrate how average correlation measures, although not suitable as MR diagnostics, can provide a more comprehensive view of electron correlation within the molecule.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2025,

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},

doi = {10.1016/j.jinorgbio.2024.112807},

issn = {0162-0134},

year  = {2025},

date = {2025-03-03},

urldate = {2025-03-03},

journal = {Journal of Inorganic Biochemistry},

volume = {264},

pages = {112807},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lanuza2025b,

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},

doi = {10.1016/j.inoche.2025.113908},

issn = {1387-7003},

year  = {2025},

date = {2025-02-04},

journal = {Inorganic Chemistry Communications},

volume = {174},

number = {174},

pages = {113908},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Piris2024b,

title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},

author = {Mario Piris and Xabier Lopez and Jesus M. Ugalde},

doi = {10.1021/acs.jpclett.4c03010},

issn = {1948-7185},

year  = {2024},

date = {2024-11-28},

urldate = {2024-11-28},

journal = {J. Phys. Chem. Lett.},

volume = {15},

issue = {49},

pages = {12138-12143},

publisher = {American Chemical Society (ACS)},

abstract = {Direct-dynamics simulations monitor atomic nuclei trajectories during chemical reactions, where chemical bonds are broken and new ones are formed. While they provide valuable information about the ongoing nuclear dynamics, the evolution of the chemical bonds is customarily overlooked, thus, hindering key information about the reaction mechanism. Here we examine the evolution of the chemical bonds for the three main mechanisms of the F– + CH3CH2Cl reaction using quasi-classical trajectories for the nuclei, and global natural orbitals for the electrons. Key findings include (i) bimolecular nucleophilic substitution (SN2) resembles a one-step bond breaking and formation process; (ii) the elimination mechanisms (syn- and anti-E2) feature a sequential two-step process of proton abstraction and Cl– elimination; and (iii) the anti-E2 mechanism is slower, exhibits rebound effects, and gets activated by specific vibrational modes. This study highlights the importance of correctly describing and thoroughly analyzing the dynamical evolution of chemical bonds for chemical reaction mechanistic studies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Hink2024,

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},

doi = {10.1021/jacs.4c05378},

issn = {1520-5126},

year  = {2024},

date = {2024-09-04},

journal = {J. Am. Chem. Soc.},

volume = {146},

number = {35},

pages = {24348--24357},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Iturralde2024,

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},

doi = {10.1002/adfm.202406097},

issn = {1616-3028},

year  = {2024},

date = {2024-05-25},

journal = {Adv Funct Materials},

publisher = {Wiley},

abstract = {AbstractCells exhibit diverse structural formations such as biofilms and spores, enabling them to acquire novel functionalities. Many of these structures display biomacromolecules, including enzymes, tethered to cell walls to support various extracellular processes. Alternatively, encapsulating single cells with polymer coatings offers a strategy that circumvents the need for genetic engineering while imparting artificial functionalities to cells. Here, a universal method is presented for encapsulating single gram‐negative microbes with polymeric coatings based on the ancestral gall ink formed by tannic acid‐iron complexes. As a result, synthetic spores are achieved that selectively bind His‐tagged enzymes through the formation of unprecedented galloyl/imidazole‐Fe2+ complexes via ligand substitution demonstrated by density functional theory. These synthetic spores with a thickness of 41.5 ± 4.2 nm and a stiffness of 6.0 ± 3.5 GPa serve as biocatalytic materials for the one‐pot oxidative amination of diols into amino alcohols, facilitated by the cooperative catalysis between intracellular endogenous or recombinant oxidoreductases, and an extracellular transaminase from Pseudomonas fluorescens displayed at the spore surface. These spores maintain their performance in three consecutive batch cycles. Integrating isolated enzymes onto the surface of engineered microbes coated with polymers offers novel opportunities for synthetic biology, advancing the efficiency of biosynthetic cascades in solid‐state environments.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2025b,

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},

doi = {10.1016/j.jinorgbio.2024.112807},

issn = {0162-0134},

year  = {2024},

date = {2024-02-06},

journal = {Journal of Inorganic Biochemistry},

volume = {264},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Alghrably2024,

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},

doi = {10.3390/biom14080951},

issn = {2218-273X},

journal = {Biomolecules},

volume = {14},

number = {8},

publisher = {MDPI AG},

abstract = {Amylin is part of the endocrine pancreatic system that contributes to glycemic control, regulating blood glucose levels. However, human amylin has a high tendency to aggregate, forming isolated amylin deposits that are observed in patients with type 2 diabetes mellitus. In search of new inhibitors of amylin aggregation, we undertook the chemical analyses of five marine macroorganisms encountered in high populations in the Red Sea and selected a panel of 10 metabolites belonging to different chemical classes to evaluate their ability to inhibit the formation of amyloid deposits in the human amylin peptide. The thioflavin T assay was used to examine the kinetics of amyloid aggregation, and atomic force microscopy was employed to conduct a thorough morphological examination of the formed fibrils. The potential ability of these compounds to interact with the backbone of peptides and compete with β-sheet formation was analyzed by quantum calculations, and the interactions with the amylin peptide were computationally examined using molecular docking. Despite their structural similarity, it could be observed that the hydrophobic and hydrogen bond interactions of pyrrolidinones 9 and 10 with the protein sheets result in one case in a stable aggregation, while in the other, they cause distortion from aggregation.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2023,

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},

doi = {10.1021/acs.jctc.3c01073},

issn = {1549-9626},

year  = {2023},

date = {2023-12-29},

urldate = {2024-01-23},

journal = {J. Chem. Theory Comput.},

volume = {20},

number = {2},

pages = {721--727},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aduriz-Arrizabalaga2023,

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},

doi = {10.1039/d3cp02070c},

issn = {1463-9084},

year  = {2023},

date = {2023-10-18},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {40},

pages = {27618--27627},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {QM cluster calculations explain the tendency found in the PDB of Aβ–Zn(ii) complexes to be arranged in tetrahedral coordination shells with Zn(ii) interacting with mixed His and Glu/Asp residues.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN2,

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},

url = {<Go to ISI>://WOS:000882059200001},

doi = {10.1002/qua.27043},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {5},

note = {Telleria-Allika, Xabier Mercero, Jose M. Ugalde, Jesus M. Lopez, Xabier Matxain, Jon M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN3,

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},

url = {<Go to ISI>://WOS:000867834000001},

doi = {10.1002/qua.27019},

issn = {0020-7608},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {123},

number = {3},

note = {Telleria-Allika, Xabier Ugalde, Jesus M. Matito, Eduard Ramos-Cordoba, Eloy Rodriguez-Mayorga, Mauricio Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matito, Eduard/A-6532-2009; Ramos Cordoba, Eloy/D-2830-2013 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matito, Eduard/0000-0001-6895-4562; Ramos Cordoba, Eloy/0000-0002-6558-7821 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Azpitarte2023,

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},

doi = {10.1002/cphc.202300091},

issn = {1439-7641},

journal = {ChemPhysChem},

volume = {24},

number = {15},

publisher = {Wiley},

abstract = {AbstractThe unconventional bioorthogonal catalytic activation of anticancer metal complexes by flavin and flavoproteins photocatalysis has been reported recently. The reactivity is based on a two‐electron redox reaction of the photoactivated flavin. Furthermore, when it comes to flavoproteins, we recently reported that site mutagenesis can modulate and improve this catalytic activity in the mini Singlet Oxygen Generator protein (SOG). In this paper, we analyze the reductive half‐reaction in different miniSOG environments by means of density functional theory. We report that the redox properties of flavin and the resulting reactivity of miniSOG is modulated by specific mutations, which is in line with the experimental results in the literature. This modulation can be attributed to the fundamental physicochemical properties of the system, specifically (i) the competition of single and double reduction of the flavin and (ii) the probability of electron transfer from the protein to the flavin. These factors are ultimately linked to the stability of flavin‘s electron‐accepting orbitals in different coordination modes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023,

title = {Influence of metal binding on the conformational landscape of neurofilament peptides},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1039/d3cp03179a},

issn = {1463-9084},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {In order to understand the preferred modes of chelation in metal-binding peptides, quantum mechanical calculations can be used to compute energies, resulting in a hierarchy of binding affinities.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva-Brea2023b,

title = {Entropy-enthalpy interplay in aluminum bound neurofilaments},

author = {David Silva-Brea and David de Sancho and Xabier Lopez},

doi = {10.1016/j.bpj.2022.11.1221},

issn = {0006-3495},

journal = {Biophysical Journal},

volume = {122},

number = {3},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN338,

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},

url = {<Go to ISI>://WOS:000832624500001},

doi = {10.1002/anie.202204558},

issn = {1433-7851},

year  = {2022},

date = {2022-01-01},

journal = {Angewandte Chemie-International Edition},

volume = {61},

number = {36},

note = {Almenara, Naroa Garralda, Maria A. Lopez, Xabier Matxain, Jon M. Freixa, Zoraida Huertos, Miguel A. 

Huertos, Miguel A/K-4242-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Freixa, Zoraida/K-4294-2014 

Huertos, Miguel A/0000-0002-5315-5642; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; GARRALDA HUALDE, MARIA ANGELES/0000-0001-6058-0412; Freixa, Zoraida/0000-0002-2044-2725 

1521-3773},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN343,

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},

url = {<Go to ISI>://WOS:000776784700001},

doi = {10.1039/d2cp00214k},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {19},

pages = {11510-11519},

note = {Ortiz de Luzuriaga, Iker Elleuchi, Sawssen Jarraya, Khaled Artacho, Emilio Lopez, Xabier Gil, Adria 

Artacho, Emilio/G-2616-2015; Lopez, Xabier/G-5690-2015; Gil-Mestres, Adria/C-6383-2014; Ortiz de Luzuriaga, Iker/A-8392-2019 

Artacho, Emilio/0000-0001-9357-1547; Lopez, Xabier/0000-0002-2711-3588; Gil-Mestres, Adria/0000-0002-7161-980X; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN337,

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},

url = {<Go to ISI>://WOS:000869870400001},

doi = {10.1039/d2cp02241a},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {42},

pages = {25918-25929},

note = {de Luzuriaga, Iker Ortiz Sanchez-Gonzalez, Angel Synoradzki, Wojciech Lopez, Xabier Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Lopez, Xabier/G-5690-2015; Ortiz de Luzuriaga, Iker/A-8392-2019; Gil-Mestres, Adria/C-6383-2014 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Lopez, Xabier/0000-0002-2711-3588; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Gil-Mestres, Adria/0000-0002-7161-980X 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN342,

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},

url = {<Go to ISI>://WOS:000777733500001},

doi = {10.1039/d2dt00111j},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

note = {Lachowicz, Joanna, I Mateddu, Anna Coni, Pierpaolo Caltagirone, Claudia Murgia, Sergio Gibson, Dan dalla Torre, Gabriele Lopez, Xabier Meloni, Federico Pichiri, Giuseppina 

Dalla Torre, Gabriele/T-3733-2017; Lachowicz, Joanna Izabela/A-8687-2013; Murgia, Sergio/F-7042-2013 

Dalla Torre, Gabriele/0000-0002-9652-9659; CALTAGIRONE, CLAUDIA/0000-0002-4302-0234; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Murgia, Sergio/0000-0002-9986-0638 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN346,

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},

url = {<Go to ISI>://WOS:000741200000001},

doi = {10.3390/ijms23010551},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {1},

note = {Lachowicz, Joanna I. Pichiri, Giusi Piludu, Marco Fais, Sara Orru, Germano Congiu, Terenzio Piras, Monica Faa, Gavino Fanni, Daniela Dalla Torre, Gabriele Lopez, Xabier Chandra, Kousik Szczepski, Kacper Jaremko, Lukasz Ghosh, Mitra Emwas, Abdul-Hamid Castagnola, Massimo Jaremko, Mariusz Hannappel, Ewald Coni, Pierpaolo 

Fanni, Daniela/ABD-9643-2020; Jaremko, Lukasz/A-3101-2009; Jaremko, Lukasz/GQB-5017-2022; Torre, Gabriele Dalla/T-3733-2017; Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013 

Fanni, Daniela/0000-0003-2797-8343; Jaremko, Lukasz/0000-0001-7684-9359; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Faa, Gavino/0000-0002-0189-8612; Fais, Sara/0000-0003-0778-3768; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Szczepski, Kacper/0000-0003-1038-3538; Pichiri, Giuseppina/0000-0001-8700-8854 

1422-0067},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN345,

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},

url = {<Go to ISI>://WOS:000753639100007},

doi = {10.1016/j.freeradbiomed.2021.12.308},

issn = {0891-5849},

year  = {2022},

date = {2022-01-01},

journal = {Free Radical Biology and Medicine},

volume = {179},

pages = {200-207},

note = {Lanuza, Jose Postils, Veronica Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Lanuza, Jose/C-9704-2019 

Lopez, Xabier/0000-0002-2711-3588; Postils Ribo, Veronica/0000-0002-7467-9277; Lanuza, Jose/0000-0002-2848-7207 

1873-4596},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN344,

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},

url = {<Go to ISI>://WOS:000758346800001},

doi = {10.1039/d1cp05507k},

issn = {1463-9076},

year  = {2022},

date = {2022-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {24},

number = {9},

pages = {5323-5329},

note = {Scoditti, Stefano Dabbish, Eslam Pieslinger, German E. Rezabal, Elixabete Lopez, Xabier Sicilia, Emilia Salassa, Luca 

Lopez, Xabier/G-5690-2015; Salassa, Luca/M-7300-2014; Pieslinger, German/N-5741-2015 

Lopez, Xabier/0000-0002-2711-3588; dabbish, eslam/0000-0002-3601-0193; Salassa, Luca/0000-0002-2112-9095; Scoditti, Stefano/0000-0001-9384-703X; Pieslinger, German/0000-0003-1334-5211 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN336,

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},

url = {<Go to ISI>://WOS:000880314100003},

doi = {10.1063/5.0112413},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {157},

number = {17},

note = {Telleria-Allika, Xabier Azor, Miguel Escobar Francois, Gregoire Bendazzoli, Gian Luigi Matxain, Jon M. Lopez, Xabier Evangelisti, Stefano Berger, J. Arjan 

Berger, Arjan/N-2277-2015; Matxain, Jon M./J-8184-2014 

Berger, Arjan/0000-0002-4823-520X; Escobar Azor, Miguel/0000-0002-8090-0820; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN339,

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},

url = {<Go to ISI>://WOS:000969776600005},

doi = {10.1063/5.0088784},

year  = {2022},

date = {2022-01-01},

journal = {Aip Advances},

volume = {12},

number = {7},

note = {Telleria-Allika, Xabier Mercero, Jose M. Lopez, Xabier Matxain, Jon M. 

Matxain, Jon M./J-8184-2014; Mercero, Jose M./E-6828-2010; , xabier/G-5690-2015 

Matxain, Jon M./0000-0002-6342-0649; Mercero, Jose M./0000-0003-4857-6685; , xabier/0000-0002-2711-3588 

2158-3226},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN341,

title = {Influence of the Nonprotein Amino Acid Mimosine in PeptideConformational Propensities from Novel Amber Force FieldParameters},

author = {A. Urriolabeitia and D. De Sancho and X. Lopez},

url = {<Go to ISI>://WOS:000796953700004},

doi = {10.1021/acs.jpcb.1c0991},

issn = {1520-6106},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Physical Chemistry B},

volume = {126},

number = {16},

pages = {2959-2967},

note = {Urriolabeitia, Asier De Sancho, David Lopez, Xabier 

De Sancho, David/C-4995-2009; Lopez, Xabier/G-5690-2015 

De Sancho, David/0000-0002-8985-2685; Lopez, Xabier/0000-0002-2711-3588; Urriolabeitia, Asier/0000-0001-9352-6922 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN340,

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},

url = {<Go to ISI>://WOS:000797029700001},

doi = {10.1039/d2dt00690a},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {21},

pages = {8303-8317},

note = {Zarroug, Rim Artetxe, Benat Ayed, Brahim Lopez, Xavier Ribeiro, Nadia Correia, Isabel Pessoa, Joao Costa 

Pessoa, Joao Costa/H-9078-2012; Ribeiro, Nádia/P-2013-2016; Correia, Isabel/AAH-6847-2021; Artetxe, Beñat/N-8025-2015; Ribeiro, Nádia/AAE-3116-2021; López, Xavier/C-5165-2013 

Pessoa, Joao Costa/0000-0002-3978-9964; Ribeiro, Nádia/0000-0003-2725-7781; Correia, Isabel/0000-0001-7096-4284; Artetxe, Beñat/0000-0002-7373-4596; Ribeiro, Nádia/0000-0003-2725-7781; ZARROUG, RIM/0000-0003-3104-8085; Lopez, Xavier/0000-0003-0322-6796 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN352,

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},

url = {<Go to ISI>://WOS:000655640200005},

doi = {10.1021/acs.jpclett.1c00802},

issn = {1948-7185},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {12},

number = {19},

pages = {4504-4508},

note = {Gurruchaga-Pereda, Juan Martinez-Martinez, Virginia Formoso, Elena Azpitarte, Oksana Rezabal, Elixabete Lopez, Xabier Cortajarena, Aitziber L. Salassa, Luca 

Martinez-Martinez, Virginia/L-5440-2013; Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010; Salassa, Luca/M-7300-2014; Cortajarena, Aitziber/J-6202-2012 

Martinez-Martinez, Virginia/0000-0001-7551-3714; Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717; Salassa, Luca/0000-0002-2112-9095; Azpitarte, Oksana/0000-0003-0874-6424; Cortajarena, Aitziber/0000-0002-5331-114X; Gurruchaga-Pereda, Juan/0009-0005-6646-7943},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN350,

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},

url = {<Go to ISI>://WOS:000745038000010},

doi = {10.1016/j.jinorgbio.2021.111520},

issn = {0162-0134},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {222},

note = {Lachowicz, Joanna, I Todde, Debora Aberamchuk, Krystsina Picci, Giacomo Murgia, Sergio Nurchi, Valeria M. Klepka, Marcin Kalinowska, Diana Dalla Torre, Gabriele Mujika, Joni Lopez, Xabier Caltagirone, Claudia 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Klepka, Marcin T/A-9911-2012; Kalinowska, Diana/V-5711-2017 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Klepka, Marcin T/0000-0002-0455-0726; Kalinowska, Diana/0000-0003-4761-8329 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN349,

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},

url = {<Go to ISI>://WOS:000682991300035},

doi = {10.1021/acs.inorgchem.1c01088},

issn = {0020-1669},

year  = {2021},

date = {2021-01-01},

journal = {Inorganic Chemistry},

volume = {60},

number = {15},

pages = {11177-11191},

note = {Lanuza, Jose Sanchez-Gonzalez, Angel Bandeira, Nuno A. G. Lopez, Xabier Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Bandeira, Nuno A. G./B-6399-2012; Lopez, Xabier/G-5690-2015; Lanuza, Jose/C-9704-2019; Gil-Mestres, Adria/C-6383-2014 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Bandeira, Nuno A. G./0000-0002-5754-7328; Lopez, Xabier/0000-0002-2711-3588; Lanuza, Jose/0000-0002-2848-7207; Gil-Mestres, Adria/0000-0002-7161-980X 

1520-510x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN351,

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},

url = {<Go to ISI>://WOS:000656608300001},

doi = {10.1002/chem.202004989},

issn = {0947-6539},

year  = {2021},

date = {2021-01-01},

journal = {Chemistry-a European Journal},

volume = {27},

number = {35},

pages = {8977-8984},

note = {Martins, Frederico F. Sanchez-Gonzalez, Angel Lanuza, Jose Miras, Haralampos N. Lopez, Xabier Bandeira, Nuno A. Gil, Adria 

Lopez, Xabier/G-5690-2015; Sanchez-Gonzalez, Angel/IAR-1746-2023; Sanchez-Gonzalez, Angel/AAU-6148-2021; Miras, Haralampos N./C-6345-2014; Bandeira, Nuno A. G./B-6399-2012; Gil-Mestres, Adria/C-6383-2014 

Lopez, Xabier/0000-0002-2711-3588; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Miras, Haralampos N./0000-0002-0086-5173; Bandeira, Nuno A. G./0000-0002-5754-7328; Gil-Mestres, Adria/0000-0002-7161-980X; Martins, Frederico/0000-0003-1458-2526 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN347,

title = {Markov state models from hierarchical density-based assignment},

author = {I. Mitxelena and X. Lopez and D. Sancho},

url = {<Go to ISI>://WOS:000680138500013},

doi = {10.1063/5.0056748},

issn = {0021-9606},

year  = {2021},

date = {2021-01-01},

journal = {Journal of Chemical Physics},

volume = {155},

number = {5},

note = {Mitxelena, Ion Lopez, Xabier de Sancho, David 

De Sancho, David/C-4995-2009; Lopez, Xabier/G-5690-2015 

De Sancho, David/0000-0002-8985-2685; Lopez, Xabier/0000-0002-2711-3588; MITXELENA, ION/0000-0003-1064-5139 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN348,

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},

url = {<Go to ISI>://WOS:000689891800001},

doi = {10.3390/molecules26164737},

year  = {2021},

date = {2021-01-01},

journal = {Molecules},

volume = {26},

number = {16},

note = {Sanchez-Gonzalez, Angel Bandeira, Nuno A. G. Ortiz de Luzuriaga, Iker Martins, Frederico F. Elleuchi, Sawssen Jarraya, Khaled Lanuza, Jose Lopez, Xabier Calhorda, Maria Jose Gil, Adria 

Sanchez-Gonzalez, Angel/IAR-1746-2023; Calhorda, Maria Jose'/O-8215-2015; Lopez, Xabier/G-5690-2015; Bandeira, Nuno A. G./B-6399-2012; Ortiz de Luzuriaga, Iker/A-8392-2019; Lanuza, Jose/C-9704-2019 

Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Calhorda, Maria Jose'/0000-0002-6872-3569; Lopez, Xabier/0000-0002-2711-3588; Bandeira, Nuno A. G./0000-0002-5754-7328; Martins, Frederico/0000-0003-1458-2526; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Lanuza, Jose/0000-0002-2848-7207 

1420-3049},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN355,

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},

url = {<Go to ISI>://WOS:000570979900090},

doi = {10.1021/acs.inorgchem.0c01793},

issn = {0020-1669},

year  = {2020},

date = {2020-01-01},

journal = {Inorganic Chemistry},

volume = {59},

number = {17},

pages = {12711-12721},

note = {Elleuchi, Sawssen Ortiz de Luzuriaga, Iker Sanchez-Gonzalez, Angel Lopez, Xabier Jarraya, Khaled Calhorda, Maria Jose Gil, Adria 

Lopez, Xabier/G-5690-2015; Sanchez-Gonzalez, Angel/AAU-6148-2021; Calhorda, Maria Jose'/O-8215-2015; Sanchez-Gonzalez, Angel/IAR-1746-2023; Ortiz de Luzuriaga, Iker/A-8392-2019; Gil-Mestres, Adria/C-6383-2014 

Lopez, Xabier/0000-0002-2711-3588; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Calhorda, Maria Jose'/0000-0002-6872-3569; Sanchez-Gonzalez, Angel/0000-0003-4594-602X; Ortiz de Luzuriaga, Iker/0000-0001-6475-3472; Gil-Mestres, Adria/0000-0002-7161-980X 

1520-510x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN354,

title = {How is silicic acid transported in plants?},

author = {C. Exley and G. Guerriero and X. Lopez},

url = {<Go to ISI>://WOS:000572112300016},

doi = {10.1007/s12633-019-00360-w},

issn = {1876-990X},

year  = {2020},

date = {2020-01-01},

journal = {Silicon},

volume = {12},

number = {11},

pages = {2641-2645},

note = {Exley, Christopher Guerriero, Gea Lopez, Xabier 

Guerriero, Gea/B-4883-2013; Lopez, Xabier/G-5690-2015 

Guerriero, Gea/0000-0001-6586-6997; Lopez, Xabier/0000-0002-2711-3588; Exley, Christopher/0000-0002-5116-7607 

1876-9918},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN356,

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},

url = {<Go to ISI>://WOS:000564741300006},

doi = {10.1016/j.jinorgbio.2020.111169},

issn = {0162-0134},

year  = {2020},

date = {2020-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {210},

note = {Grande-Aztatzi, Rafael Formoso, Elena Mujika, Jon, I de Sancho, David Lopez, Xabier 

Grande-Aztatzi, Rafael/G-4660-2015; Lopez, Xabier/G-5690-2015; De Sancho, David/C-4995-2009; Formoso, Elena/E-6834-2010 

Grande-Aztatzi, Rafael/0000-0002-1919-4883; Lopez, Xabier/0000-0002-2711-3588; De Sancho, David/0000-0002-8985-2685; Formoso, Elena/0000-0002-7106-3717 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN359,

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},

url = {<Go to ISI>://WOS:000506725100022},

doi = {10.1021/acscatal.9b02863},

issn = {2155-5435},

year  = {2020},

date = {2020-01-01},

journal = {Acs Catalysis},

volume = {10},

number = {1},

pages = {187-196},

note = {Gurruchaga-Pereda, Juan Martinez-Martinez, Virginia Rezabal, Elixabete Lopez, Xabier Garino, Claudio Mancin, Fabrizio Cortajarena, Aitziber L. Salassa, Luca 

Mancin, Fabrizio/A-5746-2008; Lopez, Xabier/G-5690-2015; Garino, Claudio/AAT-2089-2021; Garino, Claudio/B-5669-2014; Martinez-Martinez, Virginia/L-5440-2013; Salassa, Luca/M-7300-2014; Cortajarena, Aitziber/J-6202-2012 

Mancin, Fabrizio/0000-0003-0786-0364; Lopez, Xabier/0000-0002-2711-3588; Garino, Claudio/0000-0002-7854-6076; Garino, Claudio/0000-0002-7854-6076; Martinez-Martinez, Virginia/0000-0001-7551-3714; Salassa, Luca/0000-0002-2112-9095; REZABAL ASTIGARRAGA, ELIXABETE/0000-0003-0397-6140; Gurruchaga-Pereda, Juan/0009-0005-6646-7943; Cortajarena, Aitziber/0000-0002-5331-114X},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN358,

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},

url = {<Go to ISI>://WOS:000527534400011},

doi = {10.1039/c9dt04545g},

issn = {1477-9226},

year  = {2020},

date = {2020-01-01},

journal = {Dalton Transactions},

volume = {49},

number = {9},

pages = {2862-2879},

note = {Lachowicz, Joanna Izabela Dalla Torre, Gabriele Cappai, Rosita Randaccio, Enrico Nurchi, Valeria M. Bachor, Remigiusz Szewczuk, Zbigniew Jaremko, Lukasz Jaremko, Mariusz Pisano, Maria Barbara Cosentino, Sofia Orru, Germano Ibba, Antonella Mujika, Joni Lopez, Xabier 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Jaremko, Lukasz/A-3101-2009; Szewczuk, Zbigniew/A-2243-2013; Jaremko, Lukasz/GQB-5017-2022; lachowicz, joanna/AAR-7338-2021; Bachor, Remigiusz/AAD-8830-2019; Lachowicz, Joanna Izabela/A-8687-2013; Nurchi, Valeria Marina/E-6216-2013 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Jaremko, Lukasz/0000-0001-7684-9359; Bachor, Remigiusz/0000-0003-1247-8709; Jaremko, Mariusz/0000-0002-0787-702X; Szewczuk, Zbigniew/0000-0001-5884-9363; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Nurchi, Valeria Marina/0000-0002-4004-1988; Poulson, Benjamin Gabriel/0000-0001-8149-9023 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN357,

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},

url = {<Go to ISI>://WOS:000541914500012},

doi = {10.1016/j.bpj.2020.05.006},

issn = {0006-3495},

year  = {2020},

date = {2020-01-01},

journal = {Biophysical Journal},

volume = {118},

number = {12},

pages = {2979-2988},

note = {Reilley, David J. Fuller, Jack T. Nechay, Michael R. Victor, Marie Li, Wei Ruberry, Josiah D. Mujika, Jon, I Lopez, Xabier Alexandrova, Anastassia N. 

Lopez, Xabier/G-5690-2015 

Lopez, Xabier/0000-0002-2711-3588; Li, Wei/0000-0002-2945-4845 

1542-0086},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN361,

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},

url = {<Go to ISI>://WOS:000472449300015},

doi = {10.1039/c8dt04216k},

issn = {1477-9226},

year  = {2019},

date = {2019-01-01},

journal = {Dalton Transactions},

volume = {48},

number = {18},

pages = {6003-6018},

note = {Dalla Torre, Gabriele Mujika, Jon, I Izabela Lachowicz, Joanna Ramos, Maria J. Lopez, Xabier 

Ramos, Maria J/D-6183-2013; Torre, Gabriele Dalla/O-8849-2019; lachowicz, joanna/AAR-7338-2021; Torre, Gabriele Dalla/T-3733-2017; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013; Mujika, Jon/H-7132-2012 

Ramos, Maria J/0000-0002-7554-8324; Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Mujika, Jon/0000-0002-4584-7497 

1477-9234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN360,

title = {Silicic acid: The omniscient molecule},

author = {C. Exley and G. Guerriero and X. Lopez},

url = {<Go to ISI>://WOS:000460628600044},

doi = {10.1016/j.scitotenv.2019.02.197},

issn = {0048-9697},

year  = {2019},

date = {2019-01-01},

journal = {Science of the Total Environment},

volume = {665},

pages = {432-437},

note = {Exley, Christopher Guerriero, Gea Lopez, Xabier 

Guerriero, Gea/B-4883-2013; Lopez, Xabier/G-5690-2015 

Guerriero, Gea/0000-0001-6586-6997; Lopez, Xabier/0000-0002-2711-3588; Exley, Christopher/0000-0002-5116-7607 

1879-1026},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN362,

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},

url = {<Go to ISI>://WOS:000458344000005},

doi = {10.1016/j.jinorgbio.2018.12.004},

issn = {0162-0134},

year  = {2019},

date = {2019-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {192},

pages = {33-44},

note = {Formoso, Elena Grande-Aztatzi, Rafael Lopez, Xabier 

Formoso, Elena/E-6834-2010; Grande-Aztatzi, Rafael/G-4660-2015; Lopez, Xabier/G-5690-2015 

Formoso, Elena/0000-0002-7106-3717; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Lopez, Xabier/0000-0002-2711-3588 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN363,

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},

url = {<Go to ISI>://WOS:000462646000014},

doi = {10.1039/c8ra10139f},

issn = {2046-2069},

year  = {2019},

date = {2019-01-01},

journal = {Rsc Advances},

volume = {9},

number = {14},

pages = {7688-7697},

note = {Mujika, J., I Dalla Torre, G. Lachowicz, J., I Lopez, X. 

Torre, Gabriele Dalla/O-8849-2019; lachowicz, joanna/AAR-7338-2021; Torre, Gabriele Dalla/T-3733-2017; Lopez, Xabier/G-5690-2015; Lachowicz, Joanna Izabela/A-8687-2013; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Lachowicz, Joanna Izabela/0000-0003-4644-761X; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN16,

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},

url = {<Go to ISI>://WOS:000472717000004},

doi = {10.1002/open.201800235},

issn = {2191-1363},

year  = {2019},

date = {2019-01-01},

journal = {Chemistryopen},

volume = {8},

number = {4},

pages = {411-417},

note = {Rodriguez-Mayorga, Mauricio Ramos-Cordoba, Eloy Lopez, Xabier Sola, Miquel Ugalde, Jesus M. Matito, Eduard 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ramos-Cordoba, Eloy/D-2830-2013; Rodriguez Mayorga, Mauricio/AHB-2658-2022; Matito, Eduard/A-6532-2009; Solà, Miquel/A-6155-2009 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ramos-Cordoba, Eloy/0000-0002-6558-7821; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787; Matito, Eduard/0000-0001-6895-4562; Solà, Miquel/0000-0002-1917-7450},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN17,

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},

url = {<Go to ISI>://WOS:000457635000009},

doi = {10.1016/j.ijms.2018.12.015},

issn = {1387-3806},

year  = {2019},

date = {2019-01-01},

journal = {International Journal of Mass Spectrometry},

volume = {438},

pages = {72-77},

note = {Szlapa, Ewa N. Lopez, Xabier Ugalde, Jesus M. 

Lopez, Xabier/G-5690-2015; Szlapa, Ewa/W-3768-2019; Ugalde, Jesus/M-2771-2014 

Lopez, Xabier/0000-0002-2711-3588; Szlapa, Ewa/0000-0001-6866-7045; Ugalde, Jesus/0000-0001-8980-9751 

1873-2798},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN296,

title = {Performance of the NOF-MP2 method in hydrogen abstraction reactions},

author = {X. Lopez and M. Piris},

url = {<Go to ISI>://WOS:000471069400001},

doi = {10.1007/s00214-019-2475-5},

issn = {1432-881X},

year  = {2019},

date = {2019-01-01},

urldate = {2019-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {138},

number = {7},

note = {Lopez, Xabier Piris, Mario 

Piris, Mario/E-7406-2010; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Lopez, Xabier/0000-0002-2711-3588 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000444190500005,

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},

doi = {10.1039/c8dt01341a},

issn = {1477-9226},

year  = {2018},

date = {2018-08-01},

journal = {DALTON TRANSACTIONS},

volume = {47},

number = {29},

pages = {9592-9607},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN365,

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},

url = {<Go to ISI>://WOS:000439173700070},

doi = {10.1039/c8cp02962h},

issn = {1463-9076},

year  = {2018},

date = {2018-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {20},

number = {23},

pages = {16256-16265},

note = {Mujika, Jon I. Dalla Torre, Gabriele Lopez, Xabier 

Torre, Gabriele Dalla/O-8849-2019; Lopez, Xabier/G-5690-2015; Torre, Gabriele Dalla/T-3733-2017; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Lopez, Xabier/0000-0002-2711-3588; Torre, Gabriele Dalla/0000-0002-9652-9659; Mujika, Jon/0000-0002-4584-7497 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN366,

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},

url = {<Go to ISI>://WOS:000428599900013},

doi = {10.1016/j.jinorgbio.2017.10.014},

issn = {0162-0134},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {181},

pages = {111-116},

note = {Mujika, Jon I. Dalla Torre, Gabriele Formoso, Elena Grande-Aztatzi, Rafael Grabowski, Slawomir J. Exley, Christopher Lopez, Xabier 

12th Keele Meeting on Aluminium (Keele) - Living in the Aluminium Age 

Mar 04-08, 2017 

Vancouver, CANADA 

Torre, Gabriele Dalla/T-3733-2017; Grande-Aztatzi, Rafael/G-4660-2015; Grabowski, Slawomir J/N-3119-2014; Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015; Torre, Gabriele Dalla/O-8849-2019; Mujika, Jon/H-7132-2012 

Torre, Gabriele Dalla/0000-0002-9652-9659; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588; Torre, Gabriele Dalla/0000-0002-9652-9659; Exley, Christopher/0000-0002-5116-7607; Mujika, Jon/0000-0002-4584-7497 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN113,

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},

url = {<Go to ISI>://WOS:000426221000010},

doi = {10.1021/acs.jpca.7b12556},

issn = {1089-5639},

year  = {2018},

date = {2018-01-01},

journal = {Journal of Physical Chemistry A},

volume = {122},

number = {7},

pages = {1916-+},

note = {Rodriguez-Mayorga, M. Via-Nadal, M. Sola, M. Ugalde, J. M. Lopez, X. Matito, E. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Solà, Miquel/A-6155-2009; Matito, Eduard/A-6532-2009; Rodriguez Mayorga, Mauricio/AHB-2658-2022 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Solà, Miquel/0000-0002-1917-7450; Matito, Eduard/0000-0001-6895-4562; Rodriguez Mayorga, Mauricio/0000-0003-0869-9787 

1520-5215},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000407763700023,

title = {Photosensitization mechanism of Cu(II) porphyrinst},

author = {Jon Uranga and Jon M. Matxain and Xabier Lopez and Jesus M. Ugalde and David Casanova},

doi = {10.1039/c7cp03319b},

issn = {1463-9076},

year  = {2017},

date = {2017-08-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {19},

number = {31},

pages = {20533-20540},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN368,

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},

url = {<Go to ISI>://WOS:000402384900055},

doi = {10.1039/c7sc01109a},

issn = {2041-6520},

year  = {2017},

date = {2017-01-01},

journal = {Chemical Science},

volume = {8},

number = {6},

pages = {4619-4625},

note = {Alonso-de Castro, Silvia Ruggiero, Emmanuel Ruiz-de-Angulo, Ane Rezabal, Elixabete Mareque-Rivas, Juan C. Lopez, Xabier Lopez-Gallego, Fernando Salassa, Luca 

Castro, Silvia Alonso-de/AAA-5260-2020; Salassa, Luca/M-7300-2014; Rivas, Juan Mareque/M-6171-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Lopez, Xabier/G-5690-2015; de Angulo, Ane Ruiz/I-3867-2016; Gallego, Fernando López/D-3462-2014; biomaGUNE, CIC/J-9136-2014 

Salassa, Luca/0000-0002-2112-9095; Rivas, Juan Mareque/0000-0002-7405-3338; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Lopez, Xabier/0000-0002-2711-3588; de Angulo, Ane Ruiz/0000-0001-6581-4038; Gallego, Fernando López/0000-0003-0031-1880; Alonso-de Castro, Silvia/0000-0001-5261-8839; biomaGUNE, CIC/0000-0001-7690-0660 

2041-6539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN369,

title = {A computational study on interaction of aluminum with D-glucose 6-phosphate for various stoichiometries},

author = {E. Formoso and X. Lopez},

url = {<Go to ISI>://WOS:000393754100063},

doi = {10.1039/c6ra27037a},

year  = {2017},

date = {2017-01-01},

journal = {Rsc Advances},

volume = {7},

number = {10},

pages = {6064-6079},

note = {Formoso, Elena Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010 

Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717 

2046-2069},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN367,

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},

url = {<Go to ISI>://WOS:000408598300006},

doi = {10.1021/acs.jpcb.7b04276},

issn = {1520-6106},

year  = {2017},

date = {2017-01-01},

journal = {Journal of Physical Chemistry B},

volume = {121},

number = {33},

pages = {7786-7796},

note = {Mujika, J. I. Lopez, X. 

Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN23,

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},

url = {<Go to ISI>://WOS:000404617300040},

doi = {10.1039/c7sc01296a},

issn = {2041-6520},

year  = {2017},

date = {2017-01-01},

journal = {Chemical Science},

volume = {8},

number = {7},

pages = {5041-5049},

note = {Mujika, Jon I. Rodriguez-Guerra Pedregal, Jaime Lopez, Xabier Ugalde, Jesus M. Rodriguez-Santiago, Luis Sodupe, Mariona Marechal, Jean-Didier 

Lopez, Xabier/G-5690-2015; Sodupe, Mariona/E-9352-2013; Rodriguez-Santiago, Luis/K-7029-2013; Maréchal, Jean-Didier P/A-8936-2012; Ugalde, Jesus/M-2771-2014; Pedregal, Jaime Rodríguez-Guerra/J-3127-2019; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Sodupe, Mariona/0000-0003-0276-0524; Rodriguez-Santiago, Luis/0000-0003-4983-4228; Maréchal, Jean-Didier P/0000-0002-8344-9043; Ugalde, Jesus/0000-0001-8980-9751; Pedregal, Jaime Rodríguez-Guerra/0000-0001-8974-1566; Mujika, Jon/0000-0002-4584-7497 

2041-6539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000390320300003,

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},

doi = {10.1139/cjc-2016-0203},

issn = {0008-4042},

year  = {2016},

date = {2016-12-01},

journal = {CANADIAN JOURNAL OF CHEMISTRY},

volume = {94},

number = {12, SI},

pages = {998-1001},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000382131900001,

title = {Exact exchange-correlation functional for the infinitely stretched 

 hydrogen molecule},

author = {E. Matito and D. Casanova and X. Lopez and J. M. Ugalde},

doi = {10.1007/s00214-016-1982-x},

issn = {1432-881X},

year  = {2016},

date = {2016-08-01},

journal = {THEORETICAL CHEMISTRY ACCOUNTS},

volume = {135},

number = {9},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN370,

title = {What is the mechanism of formation of hydroxyaluminosilicates?},

author = {J. Beardmore and X. Lopez and J. I. Mujika and C. Exley},

url = {<Go to ISI>://WOS:000381047800001},

doi = {10.1038/srep30913},

issn = {2045-2322},

year  = {2016},

date = {2016-01-01},

journal = {Scientific Reports},

volume = {6},

note = {Beardmore, James Lopez, Xabier Mujika, Jon I. Exley, Christopher 

Lopez, Xabier/G-5690-2015 

Lopez, Xabier/0000-0002-2711-3588; Exley, Christopher/0000-0002-5116-7607},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN33,

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},

url = {<Go to ISI>://WOS:000377151300025},

doi = {10.1021/acs.langmuir.6b00927},

issn = {0743-7463},

year  = {2016},

date = {2016-01-01},

journal = {Langmuir},

volume = {32},

number = {21},

pages = {5434-5444},

note = {Garcia-Arribas, Aritz B. Axpe, Eneko Inaki Mujika, Jon Merida, David Busto, Jon V. Sot, Jesus Alonso, Alicia Lopez, Xabier Angel Garcia, Jose Ugalde, Jesus M. Plazaola, Fernando Goni, Felix M. 

Goni, Felix M/M-5425-2015; Alonso, Alicia/E-5310-2012; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Goni, Felix M/0000-0001-6270-9216; Alonso, Alicia/0000-0002-2730-7470; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Plazaola Muguruza, Fernando/0000-0002-0081-8131; Sot, Jesus/0000-0001-9508-6596; Axpe, Eneko/0000-0002-9114-5306; Garcia Arribas, Aritz/0000-0003-1866-6647},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN36,

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},

url = {<Go to ISI>://WOS:000371608600028},

doi = {10.1039/c5cp06379e},

issn = {1463-9076},

year  = {2016},

date = {2016-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {18},

number = {10},

pages = {7197-7207},

note = {Grande-Aztatzi, Rafael Formoso, Elena Mujika, Jon I. Ugalde, Jesus M. Lopez, Xabier 

Formoso, Elena/E-6834-2010; Grande-Aztatzi, Rafael/G-4660-2015; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Formoso, Elena/0000-0002-7106-3717; Grande-Aztatzi, Rafael/0000-0002-1919-4883; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN37,

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},

url = {<Go to ISI>://WOS:000372526500028},

doi = {10.1002/chem.201504491},

issn = {0947-6539},

year  = {2016},

date = {2016-01-01},

urldate = {2016-01-01},

journal = {Chemistry-a European Journal},

volume = {22},

number = {12},

pages = {4109-4115},

note = {Piris, Mario Lopez, Xabier Ugalde, Jesus M. 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000364235800012,

title = {H4: A challenging system for natural orbital functional  approximations},

author = {Eloy Ramos-Cordoba and Xabier Lopez and Mario Piris and Eduard Matito},

doi = {10.1063/1.4934799},

issn = {0021-9606},

year  = {2015},

date = {2015-10-01},

urldate = {2015-10-01},

journal = {JOURNAL OF CHEMICAL PHYSICS},

volume = {143},

number = {16},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000357027300003,

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},

doi = {10.1002/chem.201501350},

issn = {0947-6539},

year  = {2015},

date = {2015-06-01},

journal = {CHEMISTRY-A EUROPEAN JOURNAL},

volume = {21},

number = {27},

pages = {9610-9614},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN117,

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},

url = {<Go to ISI>://WOS:000354964900045},

doi = {10.1039/c5ra05142h},

issn = {2046-2069},

year  = {2015},

date = {2015-01-01},

journal = {Rsc Advances},

volume = {5},

number = {55},

pages = {44282-44290},

note = {Axpe, E. Garcia-Arribas, A. B. Mujika, J. I. Merida, D. Alonso, A. Lopez, X. Garcia, J. A. Ugalde, J. M. Goni, F. M. Plazaola, F. 

Alonso, Alicia/E-5310-2012; Lopez, Xabier/G-5690-2015; Goni, Felix M/M-5425-2015; Mujika, Jon/H-7132-2012; Ugalde, Jesus/M-2771-2014 

Alonso, Alicia/0000-0002-2730-7470; Lopez, Xabier/0000-0002-2711-3588; Goni, Felix M/0000-0001-6270-9216; Mujika, Jon/0000-0002-4584-7497; Ugalde, Jesus/0000-0001-8980-9751; Garcia Arribas, Aritz/0000-0003-1866-6647; Plazaola Muguruza, Fernando/0000-0002-0081-8131; Axpe, Eneko/0000-0002-9114-5306},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN371,

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},

url = {<Go to ISI>://WOS:000367127800014},

doi = {10.1016/j.jinorgbio.2015.08.017},

issn = {0162-0134},

year  = {2015},

date = {2015-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {152},

pages = {139-146},

note = {Formoso, Elena Mujika, Jon I. Grabowski, Slawomir J. Lopez, Xabier 

Formoso, Elena/E-6834-2010; Mujika, Jon/H-7132-2012; Lopez, Xabier/G-5690-2015; Grabowski, Slawomir J/N-3119-2014 

Formoso, Elena/0000-0002-7106-3717; Mujika, Jon/0000-0002-4584-7497; Lopez, Xabier/0000-0002-2711-3588; 

1873-3344 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN372,

title = {Aluminum interaction with 2,3-diphosphoglyceric acid. A computational studyle},

author = {N. Luque and J. I. Mujika and E. Formoso and X. Lopez},

url = {<Go to ISI>://WOS:000358734800089},

doi = {10.1039/c5ra06796k},

issn = {2046-2069},

year  = {2015},

date = {2015-01-01},

journal = {Rsc Advances},

volume = {5},

number = {78},

pages = {63874-63881},

note = {Luque, Noelia Mujika, Jon I. Formoso, Elena Lopez, Xabier 

Mujika, Jon/H-7132-2012; Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015 

Mujika, Jon/0000-0002-4584-7497; Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN40,

title = {Performance of PNOF6 for Hydrogen Abstraction Reactions},

author = {X. Lopez and M. Piris and F. Ruiperez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000357963400005},

doi = {10.1021/acs.jpca.5b01585},

issn = {1089-5639},

year  = {2015},

date = {2015-01-01},

urldate = {2015-01-01},

journal = {Journal of Physical Chemistry A},

volume = {119},

number = {27},

pages = {6981-6988},

note = {Lopez, Xabier Piris, Mario Ruiperez, Fernando Ugalde, Jesus M. 

Ruiperez, Fernando/H-9744-2013; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010 

Ruiperez, Fernando/0000-0002-5585-245X; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN316,

title = {PNOF5 calculations based on the },

author = {X. Lopez and M. Piris},

url = {<Go to ISI>://WOS:000365330100002},

doi = {10.1007/s00214-015-1756-x},

issn = {1432-881X},

year  = {2015},

date = {2015-01-01},

urldate = {2015-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {134},

number = {12},

note = {Lopez, Xabier Piris, Mario 

Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010 

Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN55,

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},

url = {<Go to ISI>://WOS:000341359700038},

doi = {10.1039/c4cp02770a},

issn = {1463-9076},

year  = {2014},

date = {2014-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {16},

number = {37},

pages = {20107-20119},

note = {Luque, Noelia B. Mujika, Jon I. Rezabal, Elixabete Ugalde, Jesus M. Lopez, Xabier 

Luque, Noelia B/H-3736-2013; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Mujika, Jon/H-7132-2012 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Mujika, Jon/0000-0002-4584-7497 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN52,

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},

url = {<Go to ISI>://WOS:000219037100002},

doi = {10.5936/csbj.201403002},

issn = {2001-0370},

year  = {2014},

date = {2014-01-01},

journal = {Computational and Structural Biotechnology Journal},

volume = {9},

number = {15},

note = {Mujika, Jon I. Rezabal, Elixabete Mercero, Jose M. Ruiperez, Fernando Costa, Dominique Ugalde, Jesus M. Lopez, Xabier 

Ugalde, Jesus/M-2771-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Ruiperez, Fernando/H-9744-2013; Mercero, Jose/E-6828-2010; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Ugalde, Jesus/0000-0001-8980-9751; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Ruiperez, Fernando/0000-0002-5585-245X; Mercero, Jose/0000-0003-4857-6685; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN118,

title = {Aluminum Interaction with Glutamate and alpha-Ketoglutarate: A Computational Study},

author = {J. I. Mujika and J. M. Ugalde and X. Lopez},

url = {<Go to ISI>://WOS:000337784100036},

doi = {10.1021/jp502724w},

issn = {1520-6106},

year  = {2014},

date = {2014-01-01},

journal = {Journal of Physical Chemistry B},

volume = {118},

number = {24},

pages = {6680-6686},

note = {Mujika, J. I. Ugalde, J. M. Lopez, X. 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497 

1520-5207 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN325,

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},

url = {<Go to ISI>://WOS:000328945800005},

doi = {10.1088/0953-4075/47/1/015101},

issn = {0953-4075},

year  = {2014},

date = {2014-01-01},

urldate = {2014-01-01},

journal = {Journal of Physics B-Atomic Molecular and Optical Physics},

volume = {47},

number = {1},

note = {Lopez, Xabier Piris, Mario Nakano, Masayoshi Champagne, Benoit 

nakano, masayoshi/AAL-8624-2020; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010 

nakano, masayoshi/0000-0002-3544-1290; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; CHAMPAGNE, Benoit/0000-0003-3678-8875 

1361-6455},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN63,

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},

url = {<Go to ISI>://WOS:000320321600048},

doi = {10.1039/c3cp51687c},

issn = {1463-9076},

year  = {2013},

date = {2013-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {15},

number = {26},

pages = {10996-11005},

note = {Azpiroz, Jon M. Matxain, Jon M. Infante, Ivan Lopez, Xabier Ugalde, Jesus M. 

Matxain, Jon M./J-8184-2014; Ugalde, Jesus/M-2771-2014; Infante, Ivan/A-1912-2011; Lopez, Xabier/G-5690-2015 

Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; Infante, Ivan/0000-0003-3467-9376; Lopez, Xabier/0000-0002-2711-3588 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN373,

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},

url = {<Go to ISI>://WOS:000326060800020},

doi = {10.1016/j.jinorgbio.2013.07.024},

issn = {0162-0134},

year  = {2013},

date = {2013-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {128},

pages = {164-173},

note = {Ribeiro, T. Motta, A. Marcus, P. Gaigeot, M. -P. Lopez, X. Costa, D. 

Lopez, Xabier/G-5690-2015; Motta, Alessandro/HJO-9047-2023 

Lopez, Xabier/0000-0002-2711-3588; Motta, Alessandro/0000-0003-0235-2088 

1873-3344 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN60,

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},

url = {<Go to ISI>://WOS:000317814900002},

doi = {10.1063/1.4802585},

issn = {0021-9606},

year  = {2013},

date = {2013-01-01},

urldate = {2013-01-01},

journal = {Journal of Chemical Physics},

volume = {138},

number = {15},

note = {Matxain, Jon M. Ruiperez, Fernando Infante, Ivan Lopez, Xabier Ugalde, Jesus M. Merino, Gabriel Piris, Mario 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ruiperez, Fernando/H-9744-2013; Merino, Gabriel/A-1046-2009; Infante, Ivan/A-1912-2011; Matxain, Jon M./J-8184-2014 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ruiperez, Fernando/0000-0002-5585-245X; Infante, Ivan/0000-0003-3467-9376; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN326,

title = {The intrapair electron correlation in natural orbital functional theory},

author = {M. Piris and J. M. Matxain and X. Lopez},

url = {<Go to ISI>://WOS:000329191300009},

doi = {10.1063/1.4844075},

issn = {0021-9606},

year  = {2013},

date = {2013-01-01},

urldate = {2013-01-01},

journal = {Journal of Chemical Physics},

volume = {139},

number = {23},

note = {Piris, M. Matxain, J. M. Lopez, X. 

Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010 

Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN62,

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},

url = {<Go to ISI>://WOS:000318294700001},

doi = {10.1007/s00214-012-1298-4},

issn = {1432-881X},

year  = {2013},

date = {2013-01-01},

urldate = {2013-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {132},

number = {2},

note = {Piris, Mario Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. 

Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN66,

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},

url = {<Go to ISI>://WOS:000309852400019},

doi = {10.1039/c2jm33744d},

issn = {0959-9428},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Materials Chemistry},

volume = {22},

number = {40},

pages = {21453-21465},

note = {Azpiroz, Jon M. Infante, Ivan Lopez, Xabier Ugalde, Jesus M. De Angelis, Filippo 

Infante, Ivan/A-1912-2011; De Angelis, Filippo/N-4341-2015; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Infante, Ivan/0000-0003-3467-9376; De Angelis, Filippo/0000-0003-3833-1975; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751 

1364-5501},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN72,

title = {Modeling Surface Passivation of ZnS Quantum Dots},

author = {J. M. Azpiroz and X. Lopez and J. M. Ugalde and I. Infante},

url = {<Go to ISI>://WOS:000300462400012},

doi = {10.1021/jp209863p},

issn = {1932-7447},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Physical Chemistry C},

volume = {116},

number = {4},

pages = {2740-2750},

note = {Azpiroz, Jon M. Lopez, Xabier Ugalde, Jesus M. Infante, Ivan 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Infante, Ivan/A-1912-2011 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Infante, Ivan/0000-0003-3467-9376 

1932-7455},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN123,

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},

url = {<Go to ISI>://WOS:000300944000005},

doi = {10.1063/1.3682244},

issn = {0021-9606},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Chemical Physics},

volume = {136},

number = {8},

note = {Ludena, E. V. Echevarria, L. Lopez, X. Ugalde, J. M. 

Ludena, Eduardo V/ABE-4825-2021; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Echevarria, Lorenzo/A-6813-2009 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Ludena, Eduardo V./0000-0003-1381-7194 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN122,

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},

url = {<Go to ISI>://WOS:000308269700014},

doi = {10.1021/bi300584p},

issn = {0006-2960},

year  = {2012},

date = {2012-01-01},

journal = {Biochemistry},

volume = {51},

number = {35},

pages = {7017-7027},

note = {Mujika, J. I. Escribano, B. Akhmatskaya, E. Ugalde, J. M. Lopez, X. 

Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012; Ugalde, Jesus/M-2771-2014; Escribano, Bruno/HJY-4762-2023 

Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497; Ugalde, Jesus/0000-0001-8980-9751; Akhmatskaya, Elena/0000-0002-5136-7991; Escribano, Bruno/0000-0003-3422-9279},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN374,

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},

url = {<Go to ISI>://WOS:000299342200011},

doi = {10.1039/c1ob06444d},

issn = {1477-0520},

year  = {2012},

date = {2012-01-01},

journal = {Organic & Biomolecular Chemistry},

volume = {10},

number = {6},

pages = {1207-1218},

note = {Mujika, Jon I. Lopez, Xabier Mulholland, Adrian J. 

Mujika, Jon/H-7132-2012; Lopez, Xabier/G-5690-2015 

Mujika, Jon/0000-0002-4584-7497; Lopez, Xabier/0000-0002-2711-3588; Mulholland, Adrian/0000-0003-1015-4567 

1477-0539},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN125,

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},

url = {<Go to ISI>://WOS:000307900800007},

doi = {10.1039/c2cp40671c},

issn = {1463-9076},

year  = {2012},

date = {2012-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {14},

number = {36},

pages = {12465-12475},

note = {Mujika, J. I. Ugalde, J. M. Lopez, X. 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN121,

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},

url = {<Go to ISI>://WOS:000311819300014},

doi = {10.1016/j.jinorgbio.2012.09.008},

issn = {0162-0134},

year  = {2012},

date = {2012-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {117},

pages = {118-123},

note = {Ruiperez, F. Mujika, J. J. Ugalde, J. M. Exley, C. Lopez, X. 

Ruiperez, Fernando/H-9744-2013; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012; Ugalde, Jesus/M-2771-2014 

Ruiperez, Fernando/0000-0002-5585-245X; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497; Ugalde, Jesus/0000-0001-8980-9751; Exley, Christopher/0000-0002-5116-7607 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN67,

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},

url = {<Go to ISI>://WOS:000307478800011},

doi = {10.1021/ct300414t},

issn = {1549-9618},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Journal of Chemical Theory and Computation},

volume = {8},

number = {8},

pages = {2646-2652},

note = {Lopez, Xabier Ruiperez, Fernando Piris, Mario Matxain, Jon M. Matito, Eduard Ugalde, Jesus M. 

Matito, Eduard/A-6532-2009; Ugalde, Jesus/M-2771-2014; Ruiperez, Fernando/H-9744-2013; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014 

Matito, Eduard/0000-0001-6895-4562; Ugalde, Jesus/0000-0001-8980-9751; Ruiperez, Fernando/0000-0002-5585-245X; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649 

1549-9626},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN71,

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},

url = {<Go to ISI>://WOS:000301931800052},

doi = {10.1016/j.cplett.2012.02.041},

issn = {0009-2614},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Chemical Physics Letters},

volume = {531},

pages = {272-274},

note = {Matxain, Jon M. Piris, Mario Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015 

Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588 

1873-4448},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN70,

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},

url = {<Go to ISI>://WOS:000303935700017},

doi = {10.1063/1.4709769},

issn = {0021-9606},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Journal of Chemical Physics},

volume = {136},

number = {17},

note = {Piris, Mario Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN69,

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},

url = {<Go to ISI>://WOS:000305131000011},

doi = {10.1002/cphc.201200205},

issn = {1439-4235},

year  = {2012},

date = {2012-01-01},

urldate = {2012-01-01},

journal = {Chemphyschem},

volume = {13},

number = {9},

pages = {2297-2303},

note = {Matxain, Jon M. Piris, Mario Uranga, Jon Lopez, Xabier Merino, Gabriel Ugalde, Jesus M. 

Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Uranga, Jon/ABC-3945-2021; Merino, Gabriel/A-1046-2009 

Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Uranga, Jon/0000-0002-1256-6656; 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN128,

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},

url = {<Go to ISI>://WOS:000288873300059},

doi = {10.1002/qua.22818},

issn = {0020-7608},

year  = {2011},

date = {2011-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {111},

number = {7-8},

pages = {1808-1818},

note = {Ludena, E. V. Echevarria, L. Ugalde, J. M. Lopez, X. Corella-Madueno, A. 

Echevarria, Lorenzo/A-6813-2009; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ludena, Eduardo V/ABE-4825-2021 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Echevarria, Lorenzo/0000-0002-9872-1126; Ludena, Eduardo V./0000-0003-1381-7194 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN126,

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},

url = {<Go to ISI>://WOS:000297565500012},

doi = {10.1016/j.jinorgbio.2011.07.019},

issn = {0162-0134},

year  = {2011},

date = {2011-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {105},

number = {11},

pages = {1446-1456},

note = {Mujika, J. I. Lopez, X. Rezabal, E. Castillo, R. Marti, S. Moliner, V. Ugalde, J. M. 

ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Mujika, Jon/H-7132-2012; Castillo, Raquel/G-7769-2015; Martí, Sergio/G-7844-2015; Moliner, Vicent/D-5499-2015; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Mujika, Jon/0000-0002-4584-7497; Castillo, Raquel/0000-0003-1597-1136; Martí, Sergio/0000-0002-1087-7143; Moliner, Vicent/0000-0002-3665-3391; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1873-3344 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN127,

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},

url = {<Go to ISI>://WOS:000291709400049},

doi = {10.1021/jp203290b},

issn = {1089-5639},

year  = {2011},

date = {2011-01-01},

journal = {Journal of Physical Chemistry A},

volume = {115},

number = {24},

pages = {6717-6723},

note = {Mujika, J. I. Ruiperez, F. Infante, I. Ugalde, J. M. Exley, C. Lopez, X. 

Lopez, Xabier/G-5690-2015; Infante, Ivan/A-1912-2011; Ruiperez, Fernando/H-9744-2013; Mujika, Jon/H-7132-2012; Ugalde, Jesus/M-2771-2014 

Lopez, Xabier/0000-0002-2711-3588; Infante, Ivan/0000-0003-3467-9376; Ruiperez, Fernando/0000-0002-5585-245X; Mujika, Jon/0000-0002-4584-7497; Ugalde, Jesus/0000-0001-8980-9751; Exley, Christopher/0000-0002-5116-7607},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN130,

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},

url = {<Go to ISI>://WOS:000287748900010},

doi = {10.1007/s00214-010-0807-6},

issn = {1432-881X},

year  = {2011},

date = {2011-01-01},

journal = {Theoretical Chemistry Accounts},

volume = {128},

number = {4-6},

pages = {477-484},

note = {Mujika, J. I. Ugalde, J. M. Lopez, X. 

Mujika, Jon/H-7132-2012; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Mujika, Jon/0000-0002-4584-7497; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1432-2234},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN129,

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},

url = {<Go to ISI>://WOS:000290047600003},

doi = {10.1063/1.3582792},

issn = {0021-9606},

year  = {2011},

date = {2011-01-01},

urldate = {2011-01-01},

journal = {Journal of Chemical Physics},

volume = {134},

number = {16},

note = {Piris, M. Lopez, X. Ruiperez, F. Matxain, J. M. Ugalde, J. M. 

Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Ruiperez, Fernando/H-9744-2013 

Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Ruiperez, Fernando/0000-0002-5585-245X 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN83,

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},

url = {<Go to ISI>://WOS:000289264400007},

doi = {10.1002/cphc.201100136},

issn = {1439-4235},

year  = {2011},

date = {2011-01-01},

urldate = {2011-01-01},

journal = {Chemphyschem},

volume = {12},

number = {6},

pages = {1061-1065},

note = {Lopez, Xabier Ruiperez, Fernando Piris, Mario Matxain, Jon M. Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Ruiperez, Fernando/H-9744-2013; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010 

Ugalde, Jesus/0000-0001-8980-9751; Ruiperez, Fernando/0000-0002-5585-245X; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN131,

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},

url = {<Go to ISI>://WOS:000296871500014},

doi = {10.1039/c1cp21696a},

issn = {1463-9076},

year  = {2011},

date = {2011-01-01},

urldate = {2011-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {13},

number = {45},

pages = {20129-20135},

note = {Matxain, J. M. Piris, M. Ruiperez, F. Lopez, X. Ugalde, J. M. 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Ruiperez, Fernando/H-9744-2013; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Ruiperez, Fernando/0000-0002-5585-245X; Lopez, Xabier/0000-0002-2711-3588 

1463-9084},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN80,

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},

url = {<Go to ISI>://WOS:000292213000014},

doi = {10.1002/cphc.201100190},

issn = {1439-4235},

year  = {2011},

date = {2011-01-01},

urldate = {2011-01-01},

journal = {Chemphyschem},

volume = {12},

number = {9},

pages = {1673-1676},

note = {Lopez, Xabier Piris, Mario Matxain, Jon M. Ruiperez, Fernando Ugalde, Jesus M. 

Ruiperez, Fernando/H-9744-2013; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014 

Ruiperez, Fernando/0000-0002-5585-245X; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN375,

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},

url = {<Go to ISI>://WOS:000278004300027},

doi = {10.1021/jp909004y},

issn = {1520-6106},

year  = {2010},

date = {2010-01-01},

journal = {Journal of Physical Chemistry B},

volume = {114},

number = {21},

pages = {7371-7382},

note = {Formoso, Elena Matxain, Jon M. Lopez, Xabier York, Darrin M. 

Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014 

Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; York, Darrin/0000-0002-9193-7055 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN85,

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},

url = {<Go to ISI>://WOS:000287188500022},

doi = {10.1142/s0217979210057274},

issn = {0217-9792},

year  = {2010},

date = {2010-01-01},

journal = {International Journal of Modern Physics B},

volume = {24},

number = {25-26},

pages = {5139-5151},

note = {Karasiev, Valentin V. Lopez, Xabier Ugalde, Jesus M. Ludena, Eduardo V. 

33rd International Workshop on Condensed Matter Theories 

Aug 16-22, 2009 

Quito, ECUADOR 

Senacyt 

Karasiev, Valentin/AAA-3006-2019; Lopez, Xabier/G-5690-2015; Karasiev, Valentin V/J-2519-2012; Ugalde, Jesus/M-2771-2014; Ludena, Eduardo V/ABE-4825-2021 

Karasiev, Valentin/0000-0003-3445-6797; Lopez, Xabier/0000-0002-2711-3588; Karasiev, Valentin V/0000-0003-3445-6797; Ugalde, Jesus/0000-0001-8980-9751; Ludena, Eduardo V./0000-0003-1381-7194 

1793-6578 

Si},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN90,

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},

url = {<Go to ISI>://WOS:000276972600050},

doi = {10.1063/1.3372793},

issn = {0021-9606},

year  = {2010},

date = {2010-01-01},

journal = {Journal of Chemical Physics},

volume = {132},

number = {13},

note = {Matxain, Jon M. Rezabal, Elixabete Lopez, Xabier Ugalde, Jesus M. Gagliardi, Laura 

Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Gagliardi, Laura/S-3023-2017 

Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; REZABAL ASTIGARRAGA, ELIXABETE/0000-0003-0397-6140; Gagliardi, Laura/0000-0001-5227-1396},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN133,

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},

url = {<Go to ISI>://WOS:000282047500001},

doi = {10.1063/1.3481578},

issn = {0021-9606},

year  = {2010},

date = {2010-01-01},

urldate = {2010-01-01},

journal = {Journal of Chemical Physics},

volume = {133},

number = {11},

note = {Piris, M. Matxain, J. M. Lopez, X. Ugalde, J. M. 

Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014 

Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN135,

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},

url = {<Go to ISI>://WOS:000273890800003},

doi = {10.1063/1.3298694},

issn = {0021-9606},

year  = {2010},

date = {2010-01-01},

urldate = {2010-01-01},

journal = {Journal of Chemical Physics},

volume = {132},

number = {3},

note = {Piris, M. Matxain, J. M. Lopez, X. Ugalde, J. M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN132,

title = {Complete basis set limit extrapolation calculations with PNOF3},

author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000282698700034},

doi = {10.1016/j.cplett.2010.09.004},

issn = {0009-2614},

year  = {2010},

date = {2010-01-01},

urldate = {2010-01-01},

journal = {Chemical Physics Letters},

volume = {499},

number = {1-3},

pages = {164-167},

note = {Matxain, J. M. Piris, M. Lopez, X. Ugalde, J. M. 

Lopez, Xabier/G-5690-2015; Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014 

Lopez, Xabier/0000-0002-2711-3588; Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649 

1873-4448},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN136,

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},

url = {<Go to ISI>://WOS:000282642800004},

doi = {10.1039/c003379k},

issn = {1463-9076},

year  = {2010},

date = {2010-01-01},

urldate = {2010-01-01},

journal = {Physical Chemistry Chemical Physics},

volume = {12},

number = {40},

pages = {12931-12934},

note = {Lopez, X. Piris, M. Matxain, J. M. Ugalde, J. M. 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN333,

title = {Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters},

author = {J. M. Matxain and M. Piris and X. Lopez and J. M. Ugaide},

url = {<Go to ISI>://WOS:000266292200023},

doi = {10.1002/chem.200802472},

issn = {0947-6539},

year  = {2009},

date = {2009-01-01},

journal = {Chemistry-a European Journal},

volume = {15},

number = {20},

pages = {5138-5144},

note = {Matxain, Jon M. Piris, Mario Lopez, Xabier Ugaide, Jesus M. 

Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010 

Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN376,

title = {Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission},

author = {J. I. Mujika and X. Lopez and A. J. Mulholland},

url = {<Go to ISI>://WOS:000265269100032},

doi = {10.1021/jp808911p},

issn = {1520-6106},

year  = {2009},

date = {2009-01-01},

journal = {Journal of Physical Chemistry B},

volume = {113},

number = {16},

pages = {5607-5616},

note = {Mujika, Jon I. Lopez, Xabier Mulholland, Adrian J. 

Mujika, Jon/H-7132-2012; Lopez, Xabier/G-5690-2015 

Mujika, Jon/0000-0002-4584-7497; Lopez, Xabier/0000-0002-2711-3588; Mulholland, Adrian/0000-0003-1015-4567 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN138,

title = {Spin conserving natural orbital functional theory},

author = {M. Piris and J. M. Matxain and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000267983100002},

doi = {10.1063/1.3180958},

issn = {0021-9606},

year  = {2009},

date = {2009-01-01},

urldate = {2009-01-01},

journal = {Journal of Chemical Physics},

volume = {131},

number = {2},

note = {Piris, M. Matxain, J. M. Lopez, X. Ugalde, J. M. 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN94,

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},

url = {<Go to ISI>://WOS:000266484700031},

doi = {10.1021/ja8095043},

issn = {0002-7863},

year  = {2009},

date = {2009-01-01},

urldate = {2009-01-01},

journal = {Journal of the American Chemical Society},

volume = {131},

number = {20},

pages = {6949-+},

note = {Mercero, Jose M. Piris, Mario Matxain, Jon M. Lopez, Xabier Ugalde, Jesus M. 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Piris, Mario/E-7406-2010; Mercero, Jose/E-6828-2010 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Piris, Mario/0000-0003-0222-2953; Mercero, Jose/0000-0003-4857-6685},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN100,

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},

url = {<Go to ISI>://WOS:000260035900016},

doi = {10.1002/chem.200800376},

issn = {0947-6539},

year  = {2008},

date = {2008-01-01},

journal = {Chemistry-a European Journal},

volume = {14},

number = {28},

pages = {8547-8554},

note = {Matxain, Jon M. Formoso, Elena Mercero, Jose M. Piris, Mario Lopez, Xabier Ugalde, Jesus M. 

Formoso, Elena/E-6834-2010; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010; Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015 

Formoso, Elena/0000-0002-7106-3717; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953; Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN99,

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},

url = {<Go to ISI>://WOS:000256205200028},

doi = {10.1063/1.2920480},

issn = {0021-9606},

year  = {2008},

date = {2008-01-01},

journal = {Journal of Chemical Physics},

volume = {128},

number = {19},

note = {Matxain, Jon M. Rezabal, Elixabete Lopez, Xabier Ugalde, Jesus M. Gagliardi, Laura 

Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014; Ugalde, Jesus/M-2771-2014; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Gagliardi, Laura/S-3023-2017 

Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Ugalde, Jesus/0000-0001-8980-9751; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Gagliardi, Laura/0000-0001-5227-1396},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN377,

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},

url = {<Go to ISI>://WOS:000260534500013},

doi = {10.1021/ol801757r},

issn = {1523-7060},

year  = {2008},

date = {2008-01-01},

journal = {Organic Letters},

volume = {10},

number = {21},

pages = {4759-4762},

note = {Vara, Yosu Bello, Tamara Aldaba, Eneko Arrieta, Ana Pizarro, Jose L. Arriortua, Maria I. Lopez, Xabier Cossio, Fernando P. 

SANZ, José Luis PIZARRO/G-1204-2016; Lopez, Xabier/G-5690-2015; ARRIORTUA, MARIBEL I/G-2416-2016 

SANZ, José Luis PIZARRO/0000-0003-4783-0944; Lopez, Xabier/0000-0002-2711-3588; ARRIORTUA, MARIBEL I/0000-0001-7562-2478; Arrieta, Ana Jesus/0000-0002-0580-2542; Cossio, Fernando P./0000-0002-4526-2122; ALDABA AREVALO, ENEKO/0000-0001-7079-8685 

1523-7052},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN140,

title = {Correlation holes for the helium dimer},

author = {M. Piris and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000254778800002},

doi = {10.1063/1.2883959},

issn = {0021-9606},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {Journal of Chemical Physics},

volume = {128},

number = {13},

note = {Piris, M. Lopez, X. Ugalde, J. M. 

Piris, Mario/E-7406-2010; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Piris, Mario/0000-0003-0222-2953; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN97,

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},

url = {<Go to ISI>://WOS:000256689900007},

doi = {10.1002/qua.21572},

issn = {0020-7608},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {108},

number = {10},

pages = {1660-1663},

note = {Piris, Mario Lopez, Xabier Ugalde, Jesus M. 

33rd Congress of Theoretical Chemists of Latin Expression 

Sep 17-21, 2007 

Univ Havana, Havana, CUBA 

Piris, Mario/E-7406-2010; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Piris, Mario/0000-0003-0222-2953; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751 

1097-461x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN98,

title = {Electron-pair density relaxation holes},

author = {M. Piris and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000256527500006},

doi = {10.1063/1.2937456},

issn = {0021-9606},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {Journal of Chemical Physics},

volume = {128},

number = {21},

note = {Piris, Mario Lopez, Xabier Ugalde, Jesus M. 

Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014; Piris, Mario/E-7406-2010 

Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751; Piris, Mario/0000-0003-0222-2953},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:000249329600009,

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},

doi = {10.1021/jp073773j},

issn = {1932-7447},

year  = {2007},

date = {2007-09-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY C},

volume = {111},

number = {36},

pages = {13354-13360},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN101,

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},

url = {<Go to ISI>://WOS:000250253500010},

doi = {10.1002/cphc.200700428},

issn = {1439-4235},

year  = {2007},

date = {2007-01-01},

journal = {Chemphyschem},

volume = {8},

number = {14},

pages = {2096-2099},

note = {Matxain, Jon M. Piris, Mario Formoso, Elena Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Piris, Mario/E-7406-2010; Formoso, Elena/E-6834-2010; Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Matxain, Jon M./J-8184-2014 

Piris, Mario/0000-0003-0222-2953; Formoso, Elena/0000-0002-7106-3717; Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Matxain, Jon M./0000-0002-6342-0649 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN103,

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},

url = {<Go to ISI>://WOS:000249966200003},

doi = {10.1016/j.jinorgbio.2007.06.010},

issn = {0162-0134},

year  = {2007},

date = {2007-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {101},

number = {9},

pages = {1192-1200},

note = {Rezabal, Elixabete Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

7th Keele Meeting on Aluminium 

Feb 24-28, 2007 

Yucatan, MEXICO 

Lopez, Xabier/G-5690-2015; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014 

Lopez, Xabier/0000-0002-2711-3588; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN102,

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},

url = {<Go to ISI>://WOS:000250253500014},

doi = {10.1002/cphc.200700335},

issn = {1439-4235},

year  = {2007},

date = {2007-01-01},

journal = {Chemphyschem},

volume = {8},

number = {14},

pages = {2119-2124},

note = {Rezabal, Elixabete Mercero, Jose M. Lopez, Xabier Ugalde, Jesus M. 

Mercero, Jose/E-6828-2010; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Mercero, Jose/0000-0003-4857-6685; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140; Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588 

1439-7641},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN378,

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},

url = {<Go to ISI>://WOS:000248315700057},

doi = {10.1021/jp071065s},

issn = {1520-6106},

year  = {2007},

date = {2007-01-01},

journal = {Journal of Physical Chemistry B},

volume = {111},

number = {30},

pages = {9099-9103},

note = {Sebastian, Eider San Matxain, Jon M. Eriksson, Leif A. Stote, Roland H. Dejaegere, Annick Cossio, Fernando P. Lopez, Xabier 

San Sebastian, Eider/S-2637-2018; Eriksson, Leif A/D-1226-2012; Lopez, Xabier/G-5690-2015; Matxain, Jon M./J-8184-2014 

San Sebastian, Eider/0000-0001-9263-9626; Eriksson, Leif A/0000-0001-5654-3109; Lopez, Xabier/0000-0002-2711-3588; Matxain, Jon M./0000-0002-6342-0649; Cossio, Fernando P./0000-0002-4526-2122 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN144,

title = {Dispersion interactions within the Piris natural orbital functional theory: The helium dimer},

author = {M. Piris and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000247106600007},

doi = {10.1063/1.2743019},

issn = {0021-9606},

year  = {2007},

date = {2007-01-01},

urldate = {2007-01-01},

journal = {Journal of Chemical Physics},

volume = {126},

number = {21},

note = {Piris, M. Lopez, X. Ugalde, J. M. 

Piris, Mario/E-7406-2010; Lopez, Xabier/G-5690-2015; Ugalde, Jesus/M-2771-2014 

Piris, Mario/0000-0003-0222-2953; Lopez, Xabier/0000-0002-2711-3588; Ugalde, Jesus/0000-0001-8980-9751 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN379,

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},

url = {<Go to ISI>://WOS:000242797400004},

doi = {10.1016/j.jmgm.2006.02.011},

issn = {1093-3263},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Molecular Graphics & Modelling},

volume = {25},

number = {4},

pages = {423-433},

note = {Giese, Timothy J. Gregersen, Brent A. Liu, Yun Nam, Kwangho Mayaan, Evelyn Moser, Adam Range, Kevin Faza, Alla Nieto Lopez, Carlos Silva de Lera, Angel Rodriguez Schaftenaar, Gijs Lopez, Xabier Lee, Tai-Sung Karypis, George York, Darrin M. 

Lopez, Xabier/G-5690-2015; Faza, Olalla Nieto/B-1260-2008; Lee, Tai-Sung/HCH-7775-2022; Schaftenaar, Gijs/Q-8665-2018 

Lopez, Xabier/0000-0002-2711-3588; Faza, Olalla Nieto/0000-0001-8754-1341; Lee, Tai-Sung/0000-0003-2110-2279; Silva Lopez, Carlos/0000-0003-4955-9844; Range, Kevin/0000-0002-8013-0686; York, Darrin/0000-0002-9193-7055},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN382,

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},

url = {<Go to ISI>://WOS:000238102800073},

doi = {10.1021/jp0603942},

issn = {1520-6106},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Physical Chemistry B},

volume = {110},

number = {23},

pages = {11525-11539},

note = {Lopez, Xabier Dejaegere, Annick Leclerc, Fabrice York, Darrin M. Karplus, Martin 

Lopez, Xabier/G-5690-2015; Leclerc, Fabrice/A-5891-2011 

Lopez, Xabier/0000-0002-2711-3588; Leclerc, Fabrice/0000-0002-5641-1525; York, Darrin/0000-0002-9193-7055},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN109,

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},

url = {<Go to ISI>://WOS:000241723100071},

doi = {10.1103/PhysRevA.74.042504},

issn = {1050-2947},

year  = {2006},

date = {2006-01-01},

journal = {Physical Review A},

volume = {74},

number = {4},

note = {Lopez, Xabier Ugalde, Jesus M. Echevarria, Lorenzo Ludena, Eduardo V. 

Echevarria, Lorenzo/A-6813-2009; Ludena, Eduardo V/ABE-4825-2021; Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Echevarria, Lorenzo/0000-0002-9872-1126; Ludena, Eduardo V./0000-0003-1381-7194 

1094-1622},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN381,

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},

url = {<Go to ISI>://WOS:000239309500066},

doi = {10.1021/jp0604037},

issn = {1520-6106},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Physical Chemistry B},

volume = {110},

number = {30},

pages = {15000-15011},

note = {Mujika, Jon I. Formoso, Elena Mercero, Jose M. Lopez, Xabier 

Mercero, Jose/E-6828-2010; Mujika, Jon/H-7132-2012; Lopez, Xabier/G-5690-2015; Formoso, Elena/E-6834-2010 

Mercero, Jose/0000-0003-4857-6685; Mujika, Jon/0000-0002-4584-7497; Lopez, Xabier/0000-0002-2711-3588; Formoso, Elena/0000-0002-7106-3717 

1520-5207},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN380,

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},

url = {<Go to ISI>://WOS:000240858400019},

doi = {10.1002/chem.200600052},

issn = {0947-6539},

year  = {2006},

date = {2006-01-01},

journal = {Chemistry-a European Journal},

volume = {12},

number = {27},

pages = {7215-7224},

note = {Mujika, Jon I. Matxain, Jon M. Eriksson, Leif A. Lopez, Xabier 

Lopez, Xabier/G-5690-2015; Eriksson, Leif A/D-1226-2012; Matxain, Jon M./J-8184-2014; Mujika, Jon/H-7132-2012 

Lopez, Xabier/0000-0002-2711-3588; Eriksson, Leif A/0000-0001-5654-3109; Matxain, Jon M./0000-0002-6342-0649; Mujika, Jon/0000-0002-4584-7497 

1521-3765},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN148,

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},

url = {<Go to ISI>://WOS:000236059800007},

doi = {10.1016/j.jinorgbio.2005.12.007},

issn = {0162-0134},

year  = {2006},

date = {2006-01-01},

journal = {Journal of Inorganic Biochemistry},

volume = {100},

number = {3},

pages = {374-384},

note = {Rezabal, E Mercero, JM Lopez, X Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; ASTIGARRAGA, ELIXABETE REZABAL/X-6011-2019 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; ASTIGARRAGA, ELIXABETE REZABAL/0000-0003-0397-6140 

1873-3344},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN383,

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},

url = {<Go to ISI>://WOS:000236299700037},

doi = {10.1021/ja054142a},

issn = {0002-7863},

year  = {2006},

date = {2006-01-01},

journal = {Journal of the American Chemical Society},

volume = {128},

number = {11},

pages = {3554-3563},

note = {San Sebastian, E Mercero, JM Stote, RH Dejaegere, A Cossio, FP Lopez, X 

Lopez, Xabier/G-5690-2015; Mercero, Jose/E-6828-2010; San Sebastian, Eider/S-2637-2018 

Lopez, Xabier/0000-0002-2711-3588; Mercero, Jose/0000-0003-4857-6685; San Sebastian, Eider/0000-0001-9263-9626; Cossio, Fernando P./0000-0002-4526-2122 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN384,

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},

url = {<Go to ISI>://WOS:000232857900059},

doi = {10.1021/jp053146z},

issn = {1520-6106},

year  = {2005},

date = {2005-01-01},

journal = {Journal of Physical Chemistry B},

volume = {109},

number = {42},

pages = {19987-20003},

note = {Liu, Y Gregersen, BA Lopez, X York, DM 

Lopez, Xabier/G-5690-2015 

Lopez, Xabier/0000-0002-2711-3588; York, Darrin/0000-0002-9193-7055},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN387,

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},

url = {<Go to ISI>://WOS:000231131800004},

doi = {10.1039/b502568k},

issn = {1359-7345},

year  = {2005},

date = {2005-01-01},

journal = {Chemical Communications},

number = {31},

pages = {3909-3911},

note = {Liu, Y Lopez, X York, DM 

Lopez, Xabier/G-5690-2015 

Lopez, Xabier/0000-0002-2711-3588; York, Darrin/0000-0002-9193-7055 

1364-548x},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN385,

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},

url = {<Go to ISI>://WOS:000231637100058},

doi = {10.1021/ja050935l},

issn = {0002-7863},

year  = {2005},

date = {2005-01-01},

journal = {Journal of the American Chemical Society},

volume = {127},

number = {35},

pages = {12329-12337},

note = {Lopez, X Marques, MAL Castro, A Rubio, A 

Castro, Alberto/C-2557-2008; Marques, Miguel A. L./A-7807-2008; Lopez, Xabier/G-5690-2015; Marques, Miguel A. L./AAO-9914-2021; Rubio, Angel/A-5507-2008; Octopus, TDDFT Code/E-2400-2011 

Castro, Alberto/0000-0002-9253-7926; Marques, Miguel A. L./0000-0003-0170-8222; Lopez, Xabier/0000-0002-2711-3588; Marques, Miguel A. L./0000-0003-0170-8222; Rubio, Angel/0000-0003-2060-3151; 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN149,

title = {Extracular densities of the non-Born-Oppenheimer Hookean H-2 molecule},

author = {X. Lopez and J. M. Ugalde and E. V. Ludena},

url = {<Go to ISI>://WOS:000231660800027},

doi = {10.1016/j.cplett.2005.07.015},

issn = {0009-2614},

year  = {2005},

date = {2005-01-01},

journal = {Chemical Physics Letters},

volume = {412},

number = {4-6},

pages = {381-385},

note = {Lopez, X Ugalde, JM Ludena, EV 

Ugalde, Jesus/M-2771-2014; Lopez, Xabier/G-5690-2015; Ludena, Eduardo V/ABE-4825-2021 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ludena, Eduardo V./0000-0003-1381-7194 

1873-4448},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN151,

title = {Non-Born-Oppenheimer treatment of the H-2 Hookean molecule},

author = {E. V. Ludena and X. Lopez and J. M. Ugalde},

url = {<Go to ISI>://WOS:000230653700004},

doi = {10.1063/1.1940611},

issn = {0021-9606},

year  = {2005},

date = {2005-01-01},

journal = {Journal of Chemical Physics},

volume = {123},

number = {2},

note = {Ludena, EV Lopez, X Ugalde, JM 

Ugalde, Jesus/M-2771-2014; Ludena, Eduardo V/ABE-4825-2021; Lopez, Xabier/G-5690-2015 

Ugalde, Jesus/0000-0001-8980-9751; Lopez, Xabier/0000-0002-2711-3588; Ludena, Eduardo V./0000-0003-1381-7194 

1089-7690},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN155,

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},

url = {<Go to ISI>://WOS:000226258800005},

doi = {10.1016/j.ijms.2004.09.018},

issn = {1387-3806},

year  = {2005},

date = {2005-01-01},

journal = {International Journal of Mass Spectrometry},

volume = {240},

number = {1},

pages = {37-99},

note = {Mercero, JM Matxain, JM Lopez, X York, DM Largo, A Eriksson, LA Ugalde, JM 

Matxain, Jon M./J-8184-2014; Lopez, Xabier/G-5690-2015; Largo, Antonio/K-7746-2014; Eriksson, Leif A/D-1226-2012; Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Largo, Antonio/HGU-9456-2022 

Matxain, Jon M./0000-0002-6342-0649; Lopez, Xabier/0000-0002-2711-3588; Largo, Antonio/0000-0003-4959-4850; Eriksson, Leif A/0000-0001-5654-3109; Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Largo, Antonio/0000-0003-4959-4850; York, Darrin/0000-0002-9193-7055 

1873-2798},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RN386,

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},

url = {<Go to ISI>://WOS:000227895500065},

doi = {10.1021/ja044873v},

issn = {0002-7863},

year  = {2005},

date = {2005-01-01},

journal = {Journal of the American Chemical Society},

volume = {127},

number = {12},

pages = {4445-4453},

note = {Mujika, JI Mercero, JM Lopez, X 

Mercero, Jose/E-6828-2010; Lopez, Xabier/G-5690-2015; Mujika, Jon/H-7132-2012 

Mercero, Jose/0000-0003-4857-6685; Lopez, Xabier/0000-0002-2711-3588; Mujika, Jon/0000-0002-4584-7497 

1520-5126},

keywords = {},

pubstate = {published},

tppubtype = {article}

}