KT Scientific Publications

@article{MartinezCartagena2025,

title = {Eutectozymes as Soft Hybrid Materials for Advanced Biocatalysis},

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

doi = {10.1002/adma.202517014},

issn = {1521-4095},

year  = {2025},

date = {2025-12-24},

urldate = {2025-12-24},

journal = {Advanced Materials},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title>

                  <jats:p>The development of soft hybrid materials that combine structural integrity, biocompatibility, and catalytic function is a central challenge in advanced biocatalysis. Here, we introduce eutectozymes, enzyme‐loaded eutectogels built from natural hydrophobic deep eutectic solvents (HES) and stabilized through a dual supramolecular polymeric network. This unique architecture not only preserves the conformational integrity of enzymes but also creates confined microcavities acting as protective microreactors, thereby enhancing their stability and substrate affinity. Eutectozymes exhibit remarkable resilience under harsh operational conditions, including high temperatures, extreme pH, and organic solvents, while maintaining high catalytic efficiency and reusability. Their versatility is further demonstrated in environmental remediation, achieving over 90% degradation of recalcitrant dyes, and in antimicrobial applications against resistant bacterial strains. By synergistically merging the stabilizing properties of HES with robust gel matrices, eutectozymes establish a transformative platform for heterogeneous biocatalysis, opening new avenues in biotechnology, bioelectronics, and environmental technologies.</jats:p>},

keywords = {EJ1584, isom-app, SUS-KT, Sus-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2025c,

title = {A–H···π Hydrogen Bonds-Where Are Proton Acceptor Sites Located?},

author = {Sławomir J. Grabowski},

doi = {10.1021/acs.jpca.5c07398},

issn = {1520-5215},

year  = {2025},

date = {2025-12-18},

urldate = {2025-12-18},

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

volume = {129},

number = {50},

pages = {11650--11661},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Nose2025,

title = {Dual Lewis Acid–Base Molecular Cages Facilitate Cooperative N

                    _{2}

                    Activation: Insights from Theory},

author = {Holliness Nose and Fernando Ruipérez},

doi = {10.1002/cphc.202500624},

issn = {1439-7641},

year  = {2025},

date = {2025-11-09},

journal = {ChemPhysChem},

publisher = {Wiley},

abstract = {

                    Activating molecular nitrogen (N

                    2

                    ) under ambient conditions remains a major challenge. Dual Lewis acid–base molecular cages are investigated to cooperatively activate N

                    2

                    using computational chemistry. Cages composed of Lewis acids (LA) and Lewis bases (LB) connected by a linker chain ([LA,LB]

                    C

                    ) are analyzed via binding free energies, interaction and deformation energies, bond lengths, angles, and Wiberg bond indices and charge distributions. Two interaction arrangements emerge: 1) rigid systems with strong LA‐LB dative bonds that deform substantially upon N

                    2

                    binding and do not act as frustrated Lewis pairs (FLPs), and 2) flexible cages with extended LA‐LB separations displaying typical FLP behavior. Borylene donors enable strong, stable N

                    2

                    interactions, particularly in systems

                    6a

                    and

                    7c

                    , whereas Verkade's base is less effective. Structural flexibility and electronic tuning of LA/LB centers are fundamental for efficient activation. Natural bond orbital and quantum theory of atoms in molecules analyses reveal partially covalent electrostatic interactions at the acidic site and covalent interactions at the basic site. These results provide design principles for molecular cages for N

                    2

                    activation.

                  },

keywords = {EJ1584, POL-KT},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Berti2025,

title = {Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene},

author = {Andrea Berti and Ramón M. Bergua and Jose M. Mercero and Deborah Perco and Paolo Lacovig and Silvano Lizzit and Elisa Jimenez-Izal and Alessandro Baraldi},

doi = {10.1021/acsnano.5c13305},

issn = {1936-086X},

year  = {2025},

date = {2025-10-14},

urldate = {2025-10-14},

journal = {ACS Nano},

volume = {19},

number = {40},

pages = {35921--35932},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584, MatCat-KT, MatCat-NanoSurf},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Muelas2025,

title = {\textit{SNUPN}‐Related Muscular Dystrophy: Novel Phenotypic, Pathological and Functional Protein Insights},

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

doi = {10.1002/acn3.70211},

issn = {2328-9503},

year  = {2025},

date = {2025-10-06},

urldate = {2025-10-06},

journal = {Ann Clin Transl Neurol},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title><jats:sec><jats:title>Objective</jats:title><jats:p><jats:italic>SNUPN</jats:italic>‐related muscular dystrophy or LGMDR29 is a new entity that covers from a congenital or childhood onset pure muscular dystrophy to more complex phenotypes combining neurodevelopmental features, cataracts, or spinocerebellar ataxia. So far, 12 different variants have been described. Here we report the first family with <jats:italic>SNUPN</jats:italic>‐related muscular dystrophy presenting an adult‐onset myopathy as well as novel ultrastructural findings.</jats:p></jats:sec><jats:sec><jats:title>Methods</jats:title><jats:p>Clinical evaluation, muscle and brain magnetic resonance imaging (MRI), and muscle histopathological and electron microscopy analysis were conducted. Functional studies including protein modelling and interaction, immunofluorescence and splicing analysis were also performed.</jats:p></jats:sec><jats:sec><jats:title>Results</jats:title><jats:p>Two siblings carrying two novel deleterious variants in the <jats:italic>SNUPN</jats:italic> gene (p.Arg27Cys and p.Cys174Tyr) showed adult‐onset proximo‐distal and axial muscle weakness with early respiratory involvement. One patient presented with asymptomatic cerebellar atrophy. Muscle MRI identified involvement in the paravertebral, triceps brachii, sartorius and gracilis muscles. The histopathology revealed dystrophic changes and an abnormal pattern of cytoskeletal and myofibrillar proteins, while electron microscopy disclosed the proliferation of granules and vesicles associated with features of nuclear envelope and sarcolemma remodelling. Functional studies showed that <jats:italic>SNUPN</jats:italic> variants impair snurportin‐1 function through reduced binding affinity to importin‐β and impaired folding, leading to disturbed nuclear import of small nuclear ribonucleoproteins and downstream splicing.</jats:p></jats:sec><jats:sec><jats:title>Interpretation</jats:title><jats:p>Our work expands the phenotype of <jats:italic>SNUPN</jats:italic>‐related muscular dystrophy and provides more insights into their pathological profile. We advise <jats:italic>SNUPN</jats:italic> testing in patients with late‐onset proximo‐distal and axial weakness with early respiratory impairment and features reminding inclusion body myositis (IBM). Granular deposits suggestive of biomolecular condensates perturbed cell organelle traffic and membrane homeostasis, opening new avenues to understand the pathomechanisms involved in this novel disease.</jats:p></jats:sec>},

keywords = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Teotonico2025,

title = {Introduction of 9‐Bromo‐9‐Borafluorene Scaffold Into Deep Blue Emitting π‐Conjugated Polymers},

author = {Jacopo Teotonico and Daniele Mantione and Kimberly K. Hollister and Haritz Sardon and Nicholas Ballard and Fernando Ruipérez and Robert J. Gilliard and Fernando Vidal},

doi = {10.1002/pol.20241163},

issn = {2642-4169},

year  = {2025},

date = {2025-09-01},

urldate = {2025-09-01},

journal = {Journal of Polymer Science},

volume = {63},

number = {17},

pages = {3538--3545},

publisher = {Wiley},

abstract = {<jats:title>ABSTRACT</jats:title><jats:p>We report the first successful incorporation of 9‐bromo‐9‐borafluorene into a π‐conjugated co‐polymer consisting of 9,9‐silafluorene and 9,9‐dioctylfluorene units through a SiB exchange reaction. The parent 9,9‐silafluorene copolymer exhibits deep blue fluorescence, with CIE 1931 (0.15, 0.04), a high quantum yield (<jats:italic>Φ</jats:italic> = 93.9%), and excellent thermal stability (<jats:italic>T</jats:italic>

<jats:sub>5d</jats:sub> = 439°C). Density functional theory (DFT) calculations were employed to investigate the optical and electronic properties, revealing the structure of the molecular orbitals that contribute to the HOMO–LUMO bandgap of these conjugated co‐polymers. Additionally, we explored the Lewis acidity of the borafluorene unit and its potential for forming dynamic networks through reversible Lewis pair interactions, using 4,4′‐bipyridine as a model Lewis base. The integration of both silicon and boron into a π‐conjugated polymer backbone offers new opportunities for tuning the optical and electronic properties of materials for potential applications in OLED materials.</jats:p>},

keywords = {EJ1584, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Verdugo2025,

title = {Choline–geranate (CAGE) ionic liquids potentiate the anticancer activity of platinum-based drugs},

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

doi = {10.1039/d5cc02226f},

issn = {1364-548X},

year  = {2025},

date = {2025-08-07},

urldate = {2025-08-07},

journal = {Chem. Commun.},

volume = {61},

number = {65},

pages = {12167--12170},

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

abstract = {<jats:p>CAGE IL formulations significantly enhance the potency of platinum-based drugs in glioblastoma cells.</jats:p>},

keywords = {EJ1584, isom-app, SUS-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Casademont-Reig2025,

title = {Pursuit of singlet fission fulvene candidates using inverse design},

author = {Irene Casademont-Reig and Roger Monreal-Corona and Eline Desmedt and Freija De Vleeschouwer and Mercedes Alonso},

doi = {10.1039/d4dd00389f},

issn = {2635-098X},

year  = {2025},

date = {2025-08-06},

urldate = {2025-08-06},

journal = {Digital Discovery},

volume = {4},

number = {8},

pages = {2156--2174},

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

keywords = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2025b,

title = {Molecular Hydrogen as a Proton Donor in HH···F Hydrogen Bonds—BF_{4}^{−}···(H_{2})_{\textit{n}} Clusters},

author = {Sławomir J. Grabowski},

doi = {10.1002/cphc.202500243},

issn = {1439-7641},

year  = {2025},

date = {2025-08-04},

journal = {ChemPhysChem},

volume = {26},

number = {15},

publisher = {Wiley},

abstract = {The MP2/6‐311++G(d,p) calculations are performed to analyze geometric, energetic, and topological parameters of BF4−···(H2)n clusters (n up to 8). These analyses are supported by the Natural Bond Orbitals method and the Quantum Theory in Atoms in Molecules approach. The BF4− anion acts as the Lewis base since its whole molecular surface is characterized by the negative electrostatic potential. The hydrogen molecules in clusters are considered to play the role of Lewis acid ligands. These ligands are located linearly in directions being the elongation of BF bonds if the number of H2 molecules in the cluster does not exceed 4. For the greater clusters (n ≥ 5), all H2 molecules tend to form linear HH···F arrangements, or nearly so. However, the BF···H angles are sometimes far from linearity. The HH···F interactions may be classified as hydrogen bonds; the analysis of such interactions is also performed.},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Grabowski2025,

title = {Triel Bonds─Interactions without Borders, Similarly as Hydrogen Bonds},

author = {Sławomir J. Grabowski},

doi = {10.1021/acs.cgd.5c00466},

issn = {1528-7505},

year  = {2025},

date = {2025-06-18},

journal = {Crystal Growth & Design},

volume = {25},

number = {12},

pages = {4539--4552},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Yu2025,

title = {Piercing Molecular Graphenes: Precision Synthesis and Photophysics of NBN-Edged Porous Molecular Carbons},

author = {Yang Yu and Asier Izu and José M. Marín Beloqui and Shammi Rana and Kunal S. Mali and Steven De Feyter and David Casanova and Juan Casado and Junzhi Liu},

doi = {10.1021/jacs.5c06175},

issn = {1520-5126},

year  = {2025},

date = {2025-06-11},

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

volume = {147},

number = {23},

pages = {20098--20108},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584, MolEles-KT},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Stevens2025,

title = {Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes},

author = {Matthew P. Stevens and Yu Liu and Elias Alexopoulos and Shifaa S. A. Xec Daudo and Rebecca R. Hawker and Adam Khan and Luis Lezama and Daniel Reta and Fabrizio Ortu},

doi = {10.1038/s42004-025-01572-5},

issn = {2399-3669},

year  = {2025},

date = {2025-06-05},

journal = {Commun Chem},

volume = {8},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {<jats:title>Abstract</jats:title>

          <jats:p>There is a great demand from the synthetic community for readily accessible organometallic alkaline earth and rare earth compounds that can be used as synthons for the preparation of new complexes and materials. Here we report the use of the methanide ligand {CH(SiMe<jats:sub>3</jats:sub>)P(Ph)<jats:sub>2</jats:sub> = NSiMe<jats:sub>3</jats:sub>}<jats:sup>–</jats:sup> (NPC-H) in the stabilization of alkaline earth and rare earth organometallics and their potential use as synthetic precursors. <jats:italic>Bis</jats:italic>- and <jats:italic>tris-</jats:italic>methanide complexes were obtained following two methods: (1) deprotonation of the proligand with organometallic precursors; (2) salt elimination reactivity between potassium methanide and metal iodides. All compounds were characterised by multinuclear nuclear magnetic resonance, infra-red spectroscopy, elemental analysis, ultraviolet-visible spectroscopy and single crystal X-ray diffraction. Additionally, selected rare earth methanides were tested as synthetic precursors for the preparation of solvent-free rare earth complexes. Finally, the electronic structures of open-shell divalent rare earth methanides were probed using electron paramagnetic resonance, magnetometry studies and ab initio calculations.</jats:p>},

keywords = {EJ1584},

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 = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Gastearena2025,

title = {Exploring N_{2} activation using novel Lewis acid/base pairs: computational insight into frustrated Lewis pair reactivity},

author = {Xuban Gastearena and Jon M. Matxain and Fernando Ruipérez},

doi = {10.1039/d4dt03425b},

issn = {1477-9234},

year  = {2025},

date = {2025-03-04},

journal = {Dalton Trans.},

volume = {54},

number = {10},

pages = {4338--4352},

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

abstract = {Geometrically constrained transition metal-free Lewis acids effectively capture N2 and Lewis bases help activate it through a “push–pull” mechanism. Triptycene-based and phosphine-based FLPs represent the most promising candidates for N2 activation.},

keywords = {EJ1584, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Zubeltzu2025,

title = {Redefining the dielectric response of nanoconfined liquids: Insights from water},

author = {Jon Zubeltzu and Fernando Bresme and Matthew Dawber and Marivi Fernandez-Serra and Emilio Artacho},

doi = {10.1103/qp52-s5d5},

issn = {2643-1564},

year  = {2025},

date = {2025-03-03},

urldate = {2025-03-03},

journal = {Phys. Rev. Research},

volume = {7},

number = {4},

publisher = {American Physical Society (APS)},

abstract = {<jats:p>

                    Recent experiments show that the relative dielectric constant

                    <a:math xmlns:a="http://www.w3.org/1998/Math/MathML">

                      <a:mi>ε</a:mi>

                    </a:math>

                    of water confined to a film of nanometric thickness reaches a strikingly low value of 2.1, barely above the bulk's 1.8 value for the purely electronic response. We argue that

                    <b:math xmlns:b="http://www.w3.org/1998/Math/MathML">

                      <b:mi>ε</b:mi>

                    </b:math>

                    is not a well-defined measure for dielectric properties at subnanometer scales due to the ambiguous definition of confinement width. Instead, we propose the 2D polarizability

                    <c:math xmlns:c="http://www.w3.org/1998/Math/MathML">

                      <c:msub>

                        <c:mi>α</c:mi>

                        <c:mo>⊥</c:mo>

                      </c:msub>

                    </c:math>

                    as the appropriate, well-defined response function whose magnitude can be directly obtained from both measurements and computations. Once the appropriate description is used, understanding the interplay between electronic and ionic contributions becomes critical, contrary to what is widely assumed. This highlights the importance of electronic degrees of freedom in interpreting the dielectric response of polar fluids under nanoconfinement conditions, as revealed by molecular dynamics simulations.

                  </jats:p>},

keywords = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Gastearena2025b,

title = {Computational Analysis of the Lewis Acid-Catalyzed Zwitterionic Ring-Expansion Polymerization (ZREP) of Monosubstituted Ethylene Oxide},

author = {Xuban Gastearena and Fabienne Barroso-Bujans and Fernando Ruipérez and Jon M. Matxain},

doi = {10.1021/acs.joc.4c02264},

issn = {1520-6904},

year  = {2025},

date = {2025-02-21},

journal = {J. Org. Chem.},

volume = {90},

number = {7},

pages = {2592--2601},

publisher = {American Chemical Society (ACS)},

keywords = {EJ1584, POL-KT},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{Grande‐Aztazi2024,

title = {The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices},

author = {Rafael Grande‐Aztazi and Eduard Matito and Jesus M. Ugalde and Jose M. Mercero},

doi = {10.1002/cphc.202400713},

issn = {1439-7641},

year  = {2025},

date = {2025-02-01},

journal = {ChemPhysChem},

volume = {26},

number = {3},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>A systematic investigation of the aromatic features of the electronic structures of a family of recently synthesized osmapentalene derivatives has been carried by means of indices derived from the calculated one‐electron density matrix of the corresponding geometry optimized compounds, and complemented by the analysis of the valence molecular orbitals and the delocalized bonding units emerging from the adaptive natural density partitioning method. The calculated delocalization indices between consecutive atom pairs, and normalized multicenter indices are very suggestive of the aromatic character of the equatorial fused carbon rings (except triangular ones) for all the members of the family. Since the electron‐delocalization based indices allow precise quantification of the aromaticity, differences of the aromatic character among the various members have also been highlighted, and have been found to be consistent with the magnetic based criteria indices reported earlier. Finally, the valence molecular orbitals along with the delocalized bonding units of the adaptive natural density partitioning indicate that the aromaticity of these compounds is sustained by either 10 or 14 <jats:italic>π</jats:italic> electrons, which satisfy the Hückel aromatic electron counting rule.</jats:p>},

keywords = {EJ1584, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN404,

title = {Ru-Catalyzed C-H Hydroxylation of Tyrosine-Containing Di- and Tripeptides toward the Assembly of L-DOPA Derivatives},

author = {P. Andrade-Sampedro and J. M. Matxain and A. Correa},

url = {<Go to ISI>://WOS:000796768400001},

doi = {10.1002/adsc.202200234},

issn = {1615-4150},

year  = {2022},

date = {2022-01-01},

journal = {Advanced Synthesis & Catalysis},

volume = {364},

number = {12},

pages = {2072-2079},

note = {Andrade-Sampedro, Paula Matxain, Jon M. Correa, Arkaitz 

Correa, Arkaitz/GQH-5958-2022; Correa, Arkaitz/B-4620-2014; Correa, Arkaitz/K-5787-2019; Matxain, Jon M./J-8184-2014 

Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Correa, Arkaitz/0000-0002-9004-3842; Andrade-Sampedro, Paula/0000-0002-6643-1052; Matxain, Jon M./0000-0002-6342-0649 

1615-4169},

keywords = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN436,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning?},

author = {A. Ugartemendia and J. M. Mercero and A. Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000793400300011},

doi = {10.1063/5.0089179},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {17},

note = {Ugartemendia, Andoni Mercero, Jose M. de Cozar, Abel Jimenez-Izal, Elisa 

de Cózar, Abel/Y-9396-2019; Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose/E-6828-2010 

de Cózar, Abel/0000-0001-8430-4076; Mercero, Jose/0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100; Ugartemendia Biurrun, Andoni/0000-0003-4091-7780 

1089-7690},

keywords = {EJ1584, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN435,

title = {Does the composition in PtGe clusters play any role in fighting CO poisoning? (vol 156, 174301, 2022)},

author = {A. Ugartemendia and J. M. Mercero and A. De Cozar and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000800402500005},

doi = {10.1063/5.0098161},

issn = {0021-9606},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Chemical Physics},

volume = {156},

number = {20},

note = {Ugartemendia, Andoni Mercero, Jose M. De Cozar, Abel Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019; Mercero, Jose M./E-6828-2010 

Ugartemendia Biurrun, Andoni/0000-0003-4091-7780; Mercero, Jose M./0000-0003-4857-6685; Jimenez-Izal, Elisa/0000-0003-1127-2100 

1089-7690},

keywords = {EJ1584, MatCat-KT},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN620,

title = {Slow magnetic relaxation in Fe(II) m-terphenyl complexes},

author = {A. J. Valentine and A. M. Geer and T. J. Blundell and W. Tovey and M. J. Cliffe and E. S. Davies and S. P. Argent and W. Lewis and J. McMaster and L. J. Taylor and D. Reta and D. L. Kays},

url = {<Go to ISI>://WOS:000885376800001},

doi = {10.1039/d2dt03531f},

issn = {1477-9226},

year  = {2022},

date = {2022-01-01},

journal = {Dalton Transactions},

volume = {51},

number = {47},

pages = {18118-18126},

note = {Valentine, Andrew J. Geer, Ana M. Blundell, Toby J. Tovey, Will Cliffe, Matthew J. Davies, E. Stephen Argent, Stephen P. Lewis, William McMaster, Jonathan Taylor, Laurence J. Reta, Daniel Kays, Deborah L. 

RETA, DANIEL/H-6853-2015; Valentine, Andrew/ABE-4145-2020; McMaster, Jonathan/P-2978-2015; Geer, Ana M./S-6445-2017; Lewis, William/O-6571-2014 

RETA, DANIEL/0000-0003-0000-9892; Valentine, Andrew/0000-0003-2448-8883; McMaster, Jonathan/0000-0003-0917-7454; Taylor, Laurence/0000-0002-4948-4267; Geer, Ana M./0000-0003-1115-6759; Blundell, Toby/0000-0002-7296-1471; Lewis, William/0000-0001-7103-6981; Kays, Deborah/0000-0002-4616-6001 

1477-9234},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN452,

title = {Fundamental Insights into Free-Radical Polymerization in the Presence of Catechols and Catechol-Functionalized Monomers},

author = {N. Jimenez and F. Ruiperez and E. G. D. Roman and J. M. Asua and N. Ballard},

url = {<Go to ISI>://WOS:000735915100001},

doi = {10.1021/acs.macromol.1c02103},

issn = {0024-9297},

year  = {2022},

date = {2022-01-01},

journal = {Macromolecules},

volume = {55},

number = {1},

pages = {49-64},

note = {Jimenez, Nerea Ruiperez, Fernando de San Roman, Estibaliz Gonzalez Asua, Jose M. Ballard, Nicholas 

Ballard, Nicholas/E-6493-2011 

Ballard, Nicholas/0000-0002-9480-2922 

1520-5835},

keywords = {EJ1584, POL-KT},

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 = {EJ1584},

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 = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN494,

title = {Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study},

author = {K. G. Madrigal-Carrillo and J. I. Rodriguez and M. L. Hernandez-Pichardo and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000838193700002},

doi = {10.1016/j.apsusc.2022.154052},

issn = {0169-4332},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Applied Surface Science},

volume = {599},

note = {Madrigal-Carrillo, Karina G. Rodriguez, Juan I. Hernandez-Pichardo, Martha L. Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Jimenez-Izal, Elisa/0000-0003-1127-2100; Madrigal, Karina/0000-0002-3651-6493 

1873-5584},

keywords = {EJ1584, MatCat-HetCatEl, MatCat-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN621,

title = {Unparalleled selectivity and electronic structure of heterometallic LnLn ' Ln molecules as 3-qubit quantum gates},

author = {D. Maniaki and D. Garay-Ruiz and L. A. Barrios and Dota Martins and D. Aguila and F. Tuna and D. Reta and O. Roubeau and C. Bo and G. Aromi},

url = {<Go to ISI>://WOS:000786637600001},

doi = {10.1039/d2sc00436d},

issn = {2041-6520},

year  = {2022},

date = {2022-01-01},

journal = {Chemical Science},

volume = {13},

number = {19},

pages = {5574-5581},

note = {Maniaki, Diamantoula Garay-Ruiz, Diego Barrios, Leoni A. Martins, Daniel O. T. A. Aguila, David Tuna, Floriana Reta, Daniel Roubeau, Olivier Bo, Carles Aromi, Guillem 

Roubeau, Olivier/A-6839-2010; Tuna, Floriana/K-5198-2016; MORENO, LEONI ALEJANDRA BARRIOS/E-5413-2017; Aromi, Guillem/I-2483-2015; Bo, Carles/A-4128-2009; RETA, DANIEL/H-6853-2015 

Roubeau, Olivier/0000-0003-2095-5843; Tuna, Floriana/0000-0002-5541-1750; MORENO, LEONI ALEJANDRA BARRIOS/0000-0001-7075-9950; Aguila, David/0000-0001-8707-7833; Tavares Martins, Daniel/0000-0002-3329-9999; Aromi, Guillem/0000-0002-0997-9484; Bo, Carles/0000-0001-9581-2922; Garay Ruiz, Diego/0000-0003-0744-0562; RETA, DANIEL/0000-0003-0000-9892; Maniaki, Diamantoula/0000-0001-8210-1806 

2041-6539},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN532,

title = {Enhancing Effects of the Cyano Group on the C-X center dot center dot center dot N Hydrogen or Halogen Bond in Complexes of X-Cyanomethanes with Trimethyl Amine: CH3-n(CN)(n)X center dot center dot center dot NMe3, (n=0-3; X = H, Cl, Br, I)},

author = {R. D. Parra and S. J. Grabowski},

url = {<Go to ISI>://WOS:000867837300001},

doi = {10.3390/ijms231911289},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Molecular Sciences},

volume = {23},

number = {19},

note = {Parra, Ruben D. Grabowski, Slawomir J. 

1422-0067},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN406,

title = {Metal-Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis},

author = {A. Rogolino and N. Claes and J. Cizaurre and A. Marauri and A. Jumbo-Nogales and Z. Lawera and J. Kruse and M. Sanroman-Iglesias and I. Zarketa and U. Calvo and E. Jimenez-Izal and Y. P. Rakovich and S. Bals and J. M. Matxain and M. Grzelczak},

url = {<Go to ISI>://WOS:000776518000001},

doi = {10.1021/acs.jpclett.1c04242},

issn = {1948-7185},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Physical Chemistry Letters},

volume = {13},

number = {10},

pages = {2264-2272},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN405,

title = {Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies},

author = {M. Irigoyen and J. M. Matxain and F. Ruiperez},

url = {<Go to ISI>://WOS:000779641000001},

doi = {10.3389/fmats.2022.859482},

issn = {2296-8016},

year  = {2022},

date = {2022-01-01},

journal = {Frontiers in Materials},

volume = {9},

note = {Irigoyen, Mikel Matxain, Jon M. Ruiperez, Fernando 

Matxain, Jon M./J-8184-2014 

Matxain, Jon M./0000-0002-6342-0649},

keywords = {EJ1584, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN449,

title = {Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture},

author = {B. Stankovic and I. Barbarin and O. Sanz and R. Tomovska and F. Ruiperez},

url = {<Go to ISI>://WOS:000860095400057},

doi = {10.1038/s41598-022-20189-5},

issn = {2045-2322},

year  = {2022},

date = {2022-01-01},

journal = {Scientific Reports},

volume = {12},

number = {1},

note = {Stankovic, Branislav Barbarin, Iranzu Sanz, Oihane Tomovska, Radmila Ruiperez, Fernando 

Tomovska, Radmila/L-4902-2014; SANZ ITURRALDE, OIHANE/H-7927-2015 

Tomovska, Radmila/0000-0003-1076-7988; SANZ ITURRALDE, OIHANE/0000-0002-5779-0619},

keywords = {EJ1584, POL-KT},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN495,

title = {Tailoring magnetism in silicon-doped zigzag graphene edges},

author = {A. Ugartemendia and A. Garcia-Lekue and E. Jimenez-Izal},

url = {<Go to ISI>://WOS:000833335700055},

doi = {10.1038/s41598-022-16902-z},

issn = {2045-2322},

year  = {2022},

date = {2022-01-01},

journal = {Scientific Reports},

volume = {12},

number = {1},

note = {Ugartemendia, Andoni Garcia-Lekue, Aran Jimenez-Izal, Elisa 

Jimenez-Izal, Elisa/AAB-1990-2019 

Ugartemendia Biurrun, Andoni/0000-0003-4091-7780},

keywords = {EJ1584},

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 = {EJ1584},

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 = {EJ1584, SUS-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN619,

title = {Closely Related Organometallic Er(III) Single-Molecule Magnets with Sizably Different Relaxation Times of Quantum Tunneling of Magnetization},

author = {T. J. Xue and Y. S. Ding and D. Reta and Q. W. Chen and X. F. Zhu and Z. P. Zheng},

url = {<Go to ISI>://WOS:000903680800001},

doi = {10.1021/acs.cgd.2c01177},

issn = {1528-7483},

year  = {2022},

date = {2022-01-01},

journal = {Crystal Growth & Design},

note = {Xue, Tianjiao Ding, You-Song Reta, Daniel Chen, Qi-Wei Zhu, Xiaofei Zheng, Zhiping 

, （松）YouSong Ding/AAL-9541-2020; RETA, DANIEL/H-6853-2015 

, （松）YouSong Ding/0000-0002-7854-0870; RETA, DANIEL/0000-0003-0000-9892 

1528-7505},

keywords = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN5,

title = {Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO2},

author = {J. M. Mercero and E. Rezabal and J. M. Ugalde and T. Weiske and J. L. Li},

url = {<Go to ISI>://WOS:000744630700001},

doi = {10.1002/cphc.202100773},

issn = {1439-4235},

year  = {2022},

date = {2022-01-01},

journal = {Chemphyschem},

volume = {23},

number = {5},

note = {Mercero, Jose M. Rezabal, Elixabete Ugalde, Jesus M. Weiske, Thomas Li, Jilai 

Mercero, Jose/E-6828-2010; Ugalde, Jesus/M-2771-2014; Li, Jilai/M-5210-2013 

Mercero, Jose/0000-0003-4857-6685; Ugalde, Jesus/0000-0001-8980-9751; Li, Jilai/0000-0002-3363-9164; Weiske, Thomas/0000-0003-4756-2548 

1439-7641},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN280,

title = {Influence of Tartrate Ligand Coordination over Luminescence Properties of Chiral Lanthanide-Based Metal-Organic Frameworks},

author = {U. Huizi-Rayo and X. Gastearena and A. M. Ortuno and J. M. Cuerva and A. Rodriguez-Dieguez and J. A. Garcia and J. Ugalde and J. M. Seco and E. San Sebastian and J. Cepeda},

url = {<Go to ISI>://WOS:000887535600001},

doi = {10.3390/nano12223999},

year  = {2022},

date = {2022-01-01},

journal = {Nanomaterials},

volume = {12},

number = {22},

note = {Huizi-Rayo, Uxua Gastearena, Xuban Ortuno, Ana M. Cuerva, Juan M. Rodriguez-Dieguez, Antonio Garcia, Jose Angel Ugalde, Jesus Seco, Jose Manuel San Sebastian, Eider Cepeda, Javier 

Ruiz, Javier Cepeda/O-9648-2016; San Sebastian, Eider/S-2637-2018; Seco, Jose Manuel/S-2722-2018 

Ruiz, Javier Cepeda/0000-0002-0147-1360; San Sebastian, Eider/0000-0001-9263-9626; Seco, Jose Manuel/0000-0002-5131-6764; Rodriguez Dieguez, Antonio/0000-0003-3198-5378 

2079-4991},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN451,

title = {Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics},

author = {S. Hamzehlou and F. Ruiperez},

url = {<Go to ISI>://WOS:000775122700001},

doi = {10.1002/pol.20220099},

issn = {2642-4150},

year  = {2022},

date = {2022-01-01},

journal = {Journal of Polymer Science},

volume = {60},

number = {13},

pages = {1988-1999},

note = {Hamzehlou, Shaghayegh Ruiperez, Fernando 

Hamzehlou, Shaghayegh/B-6648-2016 

Hamzehlou, Shaghayegh/0000-0003-4562-3562 

2642-4169},

keywords = {EJ1584, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{RN531,

title = {Sandwich, Triple-Decker and Other Sandwich-like Complexes of Cyclopentadienyl Anions with Lithium or Sodium Cations},

author = {S. J. Grabowski and R. D. Parra},

url = {<Go to ISI>://WOS:000867076200001},

doi = {10.3390/molecules27196269},

year  = {2022},

date = {2022-01-01},

journal = {Molecules},

volume = {27},

number = {19},

note = {Grabowski, Slawomir J. Parra, Ruben D. 

Grabowski, Slawomir/0000-0003-4161-2938 

1420-3049},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN534,

title = {pi-Hole Tetrel Bonds-Lewis Acid Properties of Metallylenes},

author = {S. J. Grabowski},

url = {<Go to ISI>://WOS:000747887300001},

doi = {10.3390/cryst12010112},

year  = {2022},

date = {2022-01-01},

journal = {Crystals},

volume = {12},

number = {1},

note = {Grabowski, Slawomir J. 

Grabowski, Slawomir/0000-0003-4161-2938 

2073-4352},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN622,

title = {Ultrahard magnetism from mixed-valence dilanthanide complexes with metal-metal bonding},

author = {C. A. Gould and K. R. McClain and D. Reta and J. G. C. Kragskow and D. A. Marchiori and E. Lachman and E. S. Choi and J. G. Analytis and R. D. Britt and N. F. Chilton and B. G. Harvey and J. R. Long},

url = {<Go to ISI>://WOS:000742401600033},

doi = {10.1126/science.abl5470},

issn = {0036-8075},

year  = {2022},

date = {2022-01-01},

journal = {Science},

volume = {375},

number = {6577},

pages = {198-+},

note = {Gould, Colin A. McClain, K. Randall Reta, Daniel Kragskow, Jon G. C. Marchiori, David A. Lachman, Ella Choi, Eun-Sang Analytis, James G. Britt, R. David Chilton, Nicholas F. Harvey, Benjamin G. Long, Jeffrey R. 

RETA, DANIEL/H-6853-2015; Kragskow, Jon/IAN-3147-2023 

RETA, DANIEL/0000-0003-0000-9892; Kragskow, Jon/0000-0001-9488-8204; McClain, Kenneth/0000-0001-8072-8402; Choi, Eun Sang/0000-0001-9272-4134; Gould, Colin/0000-0001-9539-1582; Marchiori, David/0000-0001-9738-3674; Lachman, Ella/0000-0001-6967-890X 

1095-9203},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN533,

title = {Proton and Lithium Cations Linked to pi-Electron and sigma-Electron Systems: Are Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?},

author = {S. Gholami and M. Aarabi and S. J. Grabowski},

url = {<Go to ISI>://WOS:000853829400001},

doi = {10.1002/cphc.202200273},

issn = {1439-4235},

year  = {2022},

date = {2022-01-01},

journal = {Chemphyschem},

volume = {23},

number = {20},

note = {Gholami, Samira Aarabi, Mohammad Grabowski, Slawomir J. 

1439-7641},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN510,

title = {Phase separation in amino acid mixtures is governed by composition},

author = {D. De Sancho},

url = {<Go to ISI>://WOS:000882393000002},

doi = {10.1016/j.bpj.2022.09.031},

issn = {0006-3495},

year  = {2022},

date = {2022-01-01},

journal = {Biophysical Journal},

volume = {121},

number = {21},

pages = {4119-4127},

note = {De Sancho, David 

De Sancho, David/C-4995-2009 

De Sancho, David/0000-0002-8985-2685 

1542-0086},

keywords = {EJ1584},

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 = {EJ1584},

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 = {EJ1584},

pubstate = {published},

tppubtype = {article}

}

@article{RN1,

title = {Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect},

author = {A. C. Aragones and D. Aravena and J. M. Ugalde and E. Medina and R. Gutierrez and E. Ruiz and V. Mujica and I. Diez-Perez},

url = {<Go to ISI>://WOS:000900343600001},

doi = {10.1002/ijch.202200090},

issn = {0021-2148},

year  = {2022},

date = {2022-01-01},

journal = {Israel Journal of Chemistry},

volume = {62},

number = {11-12},

note = {Aragones, Albert C. Aravena, Daniel Ugalde, Jesus M. Medina, Ernesto Gutierrez, Rafael Ruiz, Eliseo Mujica, Vladimiro Diez-Perez, Ismael 

Ugalde, Jesus/M-2771-2014; Aragonès, Albert C./P-8182-2018; Diez-Perez, Ismael/F-6402-2014 

Ugalde, Jesus/0000-0001-8980-9751; Aragonès, Albert C./0000-0002-1829-6941; Diez-Perez, Ismael/0000-0003-0513-8888 

1869-5868 

Si},

keywords = {EJ1584},

pubstate = {published},

tppubtype = {article}

}