KT Scientific Publications

@article{CostaVerdugo2026,

title = {Reshaping Ru polypyridyl photochemistry with choline–geranate (CAGE) ionic liquids},

author = {Marta Costa Verdugo and Virginia Martínez-Martínez and Laura Hernandez-Fernandez and Francesca Re and Elixabete Rezabal and Luca Salassa},

doi = {10.1039/d6cc02290a},

issn = {1364-548X},

year  = {2026},

date = {2026-07-16},

urldate = {2026-07-16},

journal = {Chem. Commun.},

volume = {62},

number = {55},

pages = {13757--13761},

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

abstract = {<jats:p>Choline–geranate (CAGE) ionic liquids are emerging as powerful topical delivery media, yet their impact on the photochemistry of metal-based phototherapeutics remains unexplored.</jats:p>},

keywords = {IT2067, SUS-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee2026b,

title = {A Python-Based Module for Exploring Machine Learning-Inspired Optimization Algorithms Using Quantum Chemistry},

author = {Juan Felipe Huan Lew-Yee and Elixabete Rezabal and Xabier Lopez and Mario Piris and Jose M. Mercero},

doi = {10.1021/acs.jchemed.5c01470},

issn = {1938-1328},

year  = {2026},

date = {2026-07-14},

urldate = {2026-07-14},

journal = {J. Chem. Educ.},

volume = {103},

number = {7},

pages = {3929--3937},

publisher = {American Chemical Society (ACS)},

keywords = {IT2067, MatCat-KT, NOFT},

pubstate = {published},

tppubtype = {article}

}

@article{Churchill2026,

title = {A new {Cr10Ni4} seahorse featuring an oxalate ligand},

author = {Olivia Churchill and Robert Martin and Selena J. Lockyer and George F.S. Whitehead and Grigore A. Timco and David Collison and Eric J.L. McInnes and Daniel Reta and Jürgen Schnack and Richard E.P. Winpenny},

doi = {10.1016/j.inoche.2026.116828},

issn = {1387-7003},

year  = {2026},

date = {2026-06-26},

journal = {Inorganic Chemistry Communications},

volume = {190},

publisher = {Elsevier BV},

keywords = {IT2067, MoMag-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Jiménez-García2026b,

title = {MartiniSurf: Automated Simulations of Surface-Immobilized Biomolecular Systems with Martini},

author = {Juan Carlos Jiménez-García and Fernando López-Gallego and Xabier López and David De Sancho},

doi = {10.1021/acs.jcim.6c00953},

issn = {1549-960X},

year  = {2026},

date = {2026-06-16},

urldate = {2026-06-16},

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

publisher = {American Chemical Society (ACS)},

keywords = {Bio-KT, IT2067},

pubstate = {published},

tppubtype = {article}

}

@article{Teotonico2026,

title = {Dynamic exchange in vinylogous urethane vitrimers: computational and experimental approaches to screen structure–property relationships of dynamic bonds},

author = {Jacopo Teotonico and Fernando Ruipérez and Nicholas Ballard},

doi = {10.1039/d6py00217j},

issn = {1759-9962},

year  = {2026},

date = {2026-06-16},

urldate = {2026-06-16},

journal = {Polym. Chem.},

volume = {17},

number = {23},

pages = {2479--2490},

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

abstract = {<jats:p>Computational and experimental screening of vinylogous urethane vitrimers reveals how substituents tune dynamic bond exchange. DFT is combined with NMR experiments to link molecular structure to stress relaxation, enabling tailored performance.</jats:p>},

keywords = {IT2067, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Loirette-Pelous2026,

title = {Addressing Intramolecular Vibrational Redistribution in a Single Molecule through Pump and Probe Surface-Enhanced Vibrational Spectroscopy},

author = {Aurelian Loirette-Pelous and Roberto A. Boto and Javier Aizpurua and Ruben Esteban},

doi = {10.1021/acsphotonics.6c00030},

issn = {2330-4022},

year  = {2026},

date = {2026-06-03},

urldate = {2026-06-03},

journal = {ACS Photonics},

volume = {13},

number = {11},

pages = {3088--3101},

publisher = {American Chemical Society (ACS)},

keywords = {IT2067},

pubstate = {published},

tppubtype = {article}

}

@article{Hannan2026b,

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 = {2026-05-06},

urldate = {2026-05-06},

journal = {Chem. Sci.},

volume = {17},

number = {17},

pages = {8486--8492},

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

abstract = {<jats:p>

                    Commercially available TBD was found to be an effective photoreductant for a variety of aryl halides. The reactivity is proposed to proceed

                    <jats:italic>via</jats:italic>

                    formation of a ternary EDA complex composed of two TBD molecules and one aryl halide.

                  </jats:p>},

keywords = {IT2067, MolEles-KT},

pubstate = {published},

tppubtype = {article}

}

@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 = {IT2067, 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 = {IT2067, POL-KT},

pubstate = {published},

tppubtype = {article}

}

@article{Rodriguez2026,

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

author = {Alba Rodriguez and Elena Formoso and Birgitta R. Knudsen and Cinzia Tesauro and Maria Fuertes and Concepcion Alonso},

doi = {10.1002/cmdc.202500751},

issn = {1860-7187},

year  = {2026},

date = {2026-03-13},

urldate = {2026-03-13},

journal = {ChemMedChem},

volume = {21},

number = {5},

publisher = {Wiley},

abstract = {<jats:p>

                    The topoisomerase 1 (TOP1) enzymatic inhibition and antiproliferative activity of phosphorated indenoquinoline derivatives were investigated. First, the preparation of new hybrid quinoline and tetrahydroquinoline structures with a phosphine oxide group was performed by a two‐step Povarov type [4 + 2]‐cycloaddition reaction between the corresponding phosphorated aldimines with indene in the presence of BF

                    <jats:sub>3</jats:sub>

                    ·Et

                    <jats:sub>2</jats:sub>

                    O, affording corresponding 1,2,3,4‐tetrahydroindeno[2,1‐c]quinolinylphosphine oxides

                    <jats:bold>9</jats:bold>

                    , 7H‐indeno[2,1‐c]quinolinylphosphine oxides

                    <jats:bold>10</jats:bold>

                    and 7‐oxoindeno[2,1‐c]quinolinylphosphine oxides

                    <jats:bold>11</jats:bold>

                    with good yields. The synthesized derivatives were evaluated as TOP1 inhibitors, showing that some derivatives (

                    <jats:bold>9f</jats:bold>

                    ,

                    <jats:bold>9g</jats:bold>

                    ,

                    <jats:bold>9l</jats:bold>

                    , and

                    <jats:bold>11m</jats:bold>

                    ) show better or similar activity to the reference compound (CPT) at 1 min. The synthesized derivatives were screened for their antiproliferative activity in different cancerous cell lines, and all of them present a higher selective cytotoxicity in the human lung adenocarcinoma cell line (A549), than in the others. In contrast, almost none of the synthesized phosphorated compounds exhibited antiproliferative activity toward nonmalignant lung fibroblasts MCR5. These results suggest that phosphine oxide‐substituted quinoline derivatives have important properties as TOP1 inhibitors and show an interesting cytotoxicity against six different cancerous cell lines.

                  </jats:p>},

keywords = {Bio-KT, IT2067},

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{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},

volume = {22},

issue = {6},

pages = {2799-2807},

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{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 = {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 = {2026-02-18},

urldate = {2026-02-18},

journal = {The Journal of Chemical Physics},

volume = {164},

issue = {7},

pages = {072501},

publisher = {AIP Publishing},

abstract = {In this work, we present the second version of the Donostia natural orbital functional software, an open-source program for natural orbital functional calculations. The new release incorporates improved optimization algorithms, capabilities for excited-state computations, support for ab initio molecular dynamics, and integration with the libcint library. DoNOF 2.0 also extends its property toolbox by enabling the evaluation of nonlinear optical responses, including static polarizabilities and higher-order hyperpolarizabilities via a finite-field Romberg–Richardson scheme.},

keywords = {IT2067, NOFT},

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 = {IT2067, 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 = {IT2067, 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}

}