KT Scientific Publications

@article{Gastearena2026,

title = {An insight into the monomeric isomerism in the polymerization of glycidol with B(C6F5)3: A DFT study of the initiation, propagation and cyclization steps},

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

doi = {10.1016/j.polymer.2026.129792},

issn = {0032-3861},

year  = {2026},

date = {2026-04-02},

urldate = {2026-04-02},

journal = {Polymer},

volume = {350},

number = {129792},

publisher = {Elsevier BV},

keywords = {POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Kanavos2026,

title = {What lies beyond thioredoxin reductase? Cyclometallated gold compounds reveal Sec selectivity in glutathione peroxidases},

author = {Ioannis Kanavos and Douglas H. Nakahata and Madeleine S. Barrett and Ancély F. dos Santos and Maria Zubiria-Ulacia and German E. Pieslinger and Ana Beatriz da Silva Teixeira and Isadora Medeiros and Clarissa Ribeiro Reily Rocha and Jonas Eberle and Ryszard Lobinski and Jon Mattin Matxain and Matthew D. Hall and José P. Friedmann Angeli and Elias S.J. Arnér and Luisa Ronga and Raphael E.F. de Paiva},

doi = {10.1016/j.freeradbiomed.2026.02.007},

issn = {0891-5849},

year  = {2026},

date = {2026-04-01},

journal = {Free Radical Biology and Medicine},

volume = {247},

pages = {139--156},

publisher = {Elsevier BV},

keywords = {POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Toldo2026,

title = {Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H                    _{3}                    ^{+}},

author = {Josene M. Toldo and Jakob K. Staab and Eduard Matito and Cina Foroutan-Nejad and Henrik Ottosson},

doi = {10.1039/d5sc09067a},

issn = {2041-6539},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

journal = {Chem. Sci.},

volume = {17},

number = {10},

pages = {5029--5037},

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

keywords = {IT2067, QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Owona2026,

title = {Pressure- and aggregation-induced modulation of linear and nonlinear optical properties in a push–pull chromophore: insights from computational modelling},

author = {Josianne Owona and Selom J. Goto and Lionel Truflandier and Claire Tonnelé and Frédéric Castet},

doi = {10.1039/d5cp04030b},

issn = {1463-9084},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

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

volume = {28},

number = {10},

pages = {6636--6648},

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

abstract = {<jats:p>We report a theoretical investigation of the structural and optical responses of a molecular crystal based on a push–pull chromophore subjected to increasing isotropic pressure ranging from 1 to 30 kbar.</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{VanNyvel2026,

title = {Interplay between diradical character, aromaticity and conductance in oligothiophenes},

author = {Louis Van Nyvel and Irene Casademont-Reig and Jochen Eeckhoudt and Sergio Moles Quintero and Frank De Proft and Paul Geerlings and Mercedes Alonso},

doi = {10.1039/d5sc05918f},

issn = {2041-6539},

year  = {2026},

date = {2026-03-11},

urldate = {2026-03-11},

journal = {Chem. Sci.},

volume = {17},

number = {10},

pages = {5125--5144},

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

keywords = {QCD-KT},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {5- and 6-Membered Rings: A Natural Orbital Functional Study},

author = {Ion Mitxelena and Juan Felipe Huan Lew-Yee and Mario Piris},

doi = {https://doi.org/10.1021/acs.jctc.5c01861},

year  = {2026},

date = {2026-03-05},

urldate = {2026-03-05},

journal = {Journal of Chemical Theory and Computation},

abstract = {The Global Natural Orbital Functional (GNOF) provides a straightforward approach to capture most electron correlation effects without needing perturbative corrections or limited active spaces selection. In this work, we evaluate both the original GNOF and its modified variant, GNOFm, on a set of twelve 5- and 6-membered molecular rings, systems characterized primarily by dynamic correlation. This reference set is vital as it comprises essential substructures of more complex molecules. We report complete-basis-set limit correlation energies for GNOF, GNOFm, and the benchmark CCSD(T) method. Across the Dunning basis sets, both functionals deliver a balanced and accurate description of the molecular set, with GNOFm showing small but systematic improvements while preserving the overall robustness of the original formulation. These results confirm the reliability of the GNOF family and its ability to capture dynamic correlation effects.},

keywords = {IT2067, NOFT},

pubstate = {published},

tppubtype = {article}

}

@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 = {Bio-KT, IT2067},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee2026,

title = {DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals},

author = {Juan Felipe Huan Lew-Yee and Ion Mitxelena and Jorge M. del Campo and Mario Piris},

doi = {10.1063/5.0316927},

issn = {1089-7690},

year  = {2026},

date = {2026-02-21},

urldate = {2026-02-21},

journal = {Journal of Chemical Physics},

volume = {164},

number = {7},

pages = {072501},

publisher = {AIP Publishing},

keywords = {IT2067, NOFT},

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 = {IT2067},

pubstate = {published},

tppubtype = {article}

}

@article{Calvo2026,

title = {Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking},

author = {Unai Calvo and Jon M. Matxain and Jose Javier Egurrola and Aizeti Burgoa and Fernando Ruipérez},

doi = {10.1039/d5ra09279e},

issn = {2046-2069},

year  = {2026},

date = {2026-02-11},

journal = {RSC Adv.},

volume = {16},

number = {10},

pages = {9167--9179},

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

abstract = {Polyamide 6 (PA6) is a high-performance thermoplastic widely used in engineering applications, while carboxylated hydrogenated nitrile rubber (XHNBR) provides viscoelastic damping and reactive carboxyl groups for crosslinking with metal oxides.},

keywords = {IT2067, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001629880400001,

title = {Electronic structure origins of radical character in triangular fused 

 acenes: sextet stabilization vs. antiaromaticity release},

author = {Jose Aaron Rodriguez-Jimenez and Jan Patrick Calupitan and David Casanova},

doi = {10.1039/d5qo01343g},

year  = {2026},

date = {2026-02-01},

journal = {ORGANIC CHEMISTRY FRONTIERS},

volume = {13},

number = {3},

pages = {794-802},

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Carreras2026,

title = {Limitations of quantum hardware for molecular energy estimation using VQE},

author = {Abel Carreras and Román Orús and David Casanova},

doi = {10.1039/d5cp03907j},

issn = {1463-9084},

year  = {2026},

date = {2026-01-28},

urldate = {2026-01-28},

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

volume = {28},

number = {4},

pages = {2834--2846},

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

abstract = {<jats:p>In this study, we investigate the performance of VQE algorithms implemented on current quantum hardware for determining molecular ground-state energies, focusing on the adaptive derivative-assembled pseudo-Trotter ansatz VQE (ADAPT-VQE).</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Omist2026,

title = {Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling},

author = {Alicia Omist and David Casanova},

doi = {10.1021/acs.jctc.5c01904},

issn = {1549-9626},

year  = {2026},

date = {2026-01-27},

urldate = {2026-01-27},

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

volume = {22},

number = {2},

pages = {963--971},

publisher = {American Chemical Society (ACS)},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Merino2026,

title = {Acrylamide molecule detection by surface-enhanced infrared absorption spectroscopy using resonant nanoantennas},

author = {Santos Merino and Alberto Villar and Ruth Díez-Ahedo and Eider Gárate and Iban Amenabar and Ralph Gay and Jorge Espina and Mario Zapata-Herrera and Roberto A. Boto and Javier Aizpurua},

doi = {10.1016/j.saa.2025.126772},

issn = {1386-1425},

year  = {2026},

date = {2026-01-15},

journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},

volume = {345},

publisher = {Elsevier BV},

keywords = {IT2067},

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 = {IT2067},

pubstate = {published},

tppubtype = {article}

}

@article{Hannan2026,

title = {Photochemical reduction of aryl chlorides, bromides, and iodides                    \textit{via}                    ternary EDA complexes with guanidine bases},

author = {Robert J. Hannan and Alexandria M. Vondran and Sunghwan Cho and Kerry M. Hanson and Claire Tonnelé and David Casanova and Christopher J. Bardeen and Ana Bahamonde},

doi = {10.1039/d6sc00251j},

issn = {2041-6539},

year  = {2026},

date = {2026-01-06},

urldate = {2026-01-06},

journal = {Chem. Sci.},

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

keywords = {MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Manjanath2025,

title = {Localized Molecular Orbitals for Single Excitation Theories},

author = {Aaditya Manjanath and David Casanova and Ryoji Sahara and Chao‐Ping Hsu},

doi = {10.1002/jcc.70293},

issn = {1096-987X},

year  = {2026},

date = {2026-01-05},

urldate = {2026-01-05},

journal = {J Comput Chem},

volume = {47},

number = {1},

publisher = {Wiley},

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

                  <jats:p>Excited states of systems composed of linked fragments or stacked molecules are important for understanding their optoelectronic properties. These states, when projected to individual fragments, are either local (LEs) or charge transfer excitons (CTEs). However, the canonical molecular orbitals (CMOs) obtained from a typical calculation tend to delocalize, which makes the subsequent analysis of excited states cumbersome. In this work, we report a simple approach to address this problem by employing localized molecular orbitals (LMOs) as linear combinations of the CMOs in the occupied and virtual subspaces separately after a self‐consistent field calculation. This separated linear combination ensures that configuration interaction singles (CIS), random phase approximation (RPA), and their corresponding density functional theory (DFT) counterparts [Tamm‐Dancoff approximation time‐dependent DFT (TDA‐TDDFT) and TDDFT] calculations with LMOs are mathematically equivalent to those performed with CMOs. We performed tests on simple symmetric and asymmetric dimer systems and found that the excited states are numerically identical in excitation energies and transition moments for both LMOs and CMOs, except for very few states that are only found in either LMO or CMO (in symmetric cases). The LMO basis makes both qualitative and quantitative analyses of the excited states much more accessible, as the extent of LE and CTE contributions can be easily defined. Consequently, this simple yet robust approach can be useful for characterizing excitons in multichromophoric systems and in condensed phases, which is useful when studying problems pertaining to electron/excitation energy transfer processes.</jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@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, 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}

}