EJ Publications

@article{Quintero2026,

title = {Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined                    <scp>G</scp>                    reen's Function and Density Functional Theory Study},

author = {Sergio Moles Quintero and Artur Brotons‐Rufes and Irene Casademont‐Reig and Albert Poater and Miquel Solà and Sergio Posada‐Pérez and Mercedes Alonso},

doi = {10.1002/jcc.70371},

issn = {1096-987X},

year  = {2026},

date = {2026-04-15},

urldate = {2026-04-15},

journal = {J Comput Chem},

volume = {47},

number = {10},

publisher = {Wiley},

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

                  <jats:p>

                    Molecular electronics provides a powerful platform to explore quantum transport phenomena at the single‐molecule level, where charge transport is governed by molecular structure, connectivity, and electronic delocalization. In this work, we present a comprehensive computational study of electron transport through triazine‐based molecular junctions inspired by graphitic carbon nitride motifs. Using a bottom‐up approach, we investigate a hierarchy of molecular models ranging from triazine monomers to heptazine and tri‐heptazine scaffolds. Electron transport properties are analyzed within the nonequilibrium Green's function formalism combined with density functional theory (DFT), focusing on transmission spectra, local transmission pathways, and quantum interference effects. We show that nitrogen‐rich conjugated frameworks exhibit a rich variety of interference patterns, including constructive, destructive, and shifted destructive quantum interference, which are highly sensitive to molecular connectivity and substitution patterns. Orbital selection rules and pathway analyses are employed to rationalize the emergence and position of interference features. Furthermore, we demonstrate that substituent effects modulate molecular conductance in a topology‐dependent manner, and that changes in electronic delocalization, quantified through aromaticity descriptors such as HOMA, MCI, AV1245, and AV

                    <jats:sub>min</jats:sub>

                    , correlate with transmission behavior. In extended triazine‐based architectures, the interplay between competing transmission pathways leads to nontrivial aromaticity–conductance relationships.

                  </jats:p>},

keywords = {},

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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jiménez-García2026,

title = {Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations},

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

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

issn = {1948-7185},

year  = {2026},

date = {2026-02-19},

urldate = {2026-02-19},

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

volume = {17},

number = {7},

pages = {2094--2102},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Guimarães2025,

title = {Computational Analysis of a Next-Generation Platinum-Based Chemotherapies that Induce DNA Double-Strand Breaks},

author = {Amanda R. Guimarães and Óscar R. Ballesteros and Iván Rivilla and Irene Olaizola and Mikel Odriozola-Gimeno and Abel de Cózar and David de Sancho and Xabier Lopez and Jesus M. Banales and Fernando P. Cossío},

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

issn = {1549-960X},

year  = {2026},

date = {2026-01-12},

urldate = {2026-01-12},

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

volume = {66},

number = {1},

pages = {668--683},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{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 = {},

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 = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{DeSancho2025,

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

author = {David De Sancho and Xabier Lopez},

doi = {10.7554/elife.104950},

issn = {2050-084X},

year  = {2025},

date = {2025-12-04},

urldate = {2025-12-04},

journal = {ELIFE},

volume = {14},

number = {RP104950},

publisher = {eLife Sciences Publications, Ltd},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001632000400001,

title = {Assessing Second-Order Perturbative Corrections to Restricted Active 

 Space CI for Valence Excitations in Organic Molecules},

author = {Janaarthana Babu Perumal Marisami and David Casanova},

doi = {10.1021/acs.jpca.5c06818},

issn = {1089-5639},

year  = {2025},

date = {2025-12-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY A},

volume = {129},

number = {50},

pages = {11736-11748},

keywords = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Olaizola2025,

title = {New platinum derivatives selectively cause double-strand DNA breaks and death in naïve and cisplatin-resistant cholangiocarcinomas},

author = {Irene Olaizola and Mikel Odriozola-Gimeno and Paula Olaizola and Francisco J. Caballero-Camino and Noelia Pastor-Toyos and Mireia Tena-Garitaonaindia and Ainhoa Lapitz and Beatriz Val and Amanda R. Guimaraes and Maitane Asensio and Maider Huici-Izagirre and Colin Rae and David de Sancho and Xabier Lopez and Pedro M. Rodrigues and Elisa Herraez and Oscar Briz and Laura Izquierdo-Sanchez and Aitziber Eleta-Lopez and Alexander M. Bittner and Ana Martinez-Amesti and Teresa Miranda and Sumera I. Ilyas and Chiara Braconi and Maria J. Perugorria and Luis Bujanda and Iván Rivilla and Jose J.G. Marin and Fernando P. Cossío and Jesus M. Banales},

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

issn = {0168-8278},

year  = {2025},

date = {2025-11-04},

journal = {Journal of Hepatology},

volume = {83},

number = {5},

pages = {1077--1091},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Anàlisi de la correlació electrònica mitjançant funcions intraculars Electronic correlation analysis using intracule functions},

author = {Ylla M. and Ramos-Cordoba E. and Matito E},

year  = {2025},

date = {2025-10-14},

journal = {Rev. Soc. Cat. Quim.},

volume = {24},

pages = {51},

keywords = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Urriolabeitia2025,

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

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

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

issn = {1549-960X},

year  = {2025},

date = {2025-10-13},

urldate = {2025-10-13},

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

volume = {65},

number = {19},

pages = {10613--10623},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001572286500001,

title = {Correlation-Driven Spin-Component-Scaled Second-Order Møller-Plesset 

 Perturbation Theory (CD-SCS-MP2)},

author = {A. Paulau and L. Soriano-Agueda and E. Matito},

doi = {10.1021/acs.jctc.5c01167},

issn = {1549-9618},

year  = {2025},

date = {2025-10-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {19},

pages = {9601-9611},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ludeña2025,

title = {Toward a formulation of a CISS theory with the inclusion of two-particle relativistic effects, electron–phonon coupling, and electron–electron correlation. An application to NMR-based chiral discrimination},

author = {Eduardo V. Ludeña and Jesus M. Ugalde and Xabier Lopez and Louis-S. Bouchard and Vladimiro Mujica},

doi = {10.1063/5.0272982},

issn = {1089-7690},

year  = {2025},

date = {2025-09-28},

urldate = {2025-09-28},

volume = {163},

number = {12},

publisher = {AIP Publishing},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001565514500001,

title = {Pruned-ADAPT-VQE: Compacting Molecular Ansatze by Removing Irrelevant 

 Operators},

author = {Nonia Vaquero-Sabater and Abel Carreras and David Casanova},

doi = {10.1021/acs.jctc.5c00535},

issn = {1549-9618},

year  = {2025},

date = {2025-09-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {18},

pages = {8720-8728},

keywords = {},

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 = {},

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},

journal = {Chem. Commun.},

volume = {61},

number = {65},

pages = {12167--12170},

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

abstract = {CAGE IL formulations significantly enhance the potency of platinum-based drugs in glioblastoma cells.},

keywords = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001518225800001,

title = {A New Class of Diarylethene Compounds that Exhibit Turn-On Emission: 

 From Aggregation-Induced Emission to Anti-Kasha Emission},

author = {Zhen Xu and Josianne Owona and Qian T. Liu and Sarrah Putwa and Lanting Jiang and Ka-Ming Tong and Duane Hean and Brian O. Patrick and Keng C. Chou and Claire Tonnele and Frederic Castet and David Casanova and Michael O. Wolf},

doi = {10.1002/adom.202500422},

issn = {2195-1071},

year  = {2025},

date = {2025-08-01},

journal = {ADVANCED OPTICAL MATERIALS},

volume = {13},

number = {24},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee_Piris_2025,

title = {Metal-Insulator Transition described by NOFT},

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

url = {https://www.revistacubanadefisica.org/index.php/rcf/article/view/53},

issn = {e-ISSN 2224-7939, p-ISSN 0253-9268},

year  = {2025},

date = {2025-07-15},

urldate = {2025-07-15},

journal = {Revista Cubana de Física},

volume = {42},

number = {1},

pages = {30-36},

abstract = {The metal–insulator transition (MIT) is a fundamental phenomenon in condensed matter physics and a hallmark of strong electronic correlations. Hydrogen-based systems offer a simple yet powerful model for investigating the MIT, as their insulating behavior arises purely from electron–electron interactions. In this work, we study finite hydrogen clusters with cubic geometries using Natural Orbital Functional Theory (NOFT), a method capable of accurately describing correlated systems beyond mean-field approaches. We focus on two key signatures of the MIT: the fundamental energy gap and the harmonic average of the atomic one-particle reduced density matrix. Our results show that NOFT captures the transition from insulating to metallic behavior as the interatomic distance decreases. By extrapolating the energy gap to the thermodynamic limit, we estimate a critical distance rc ~1.2 Å, in excellent agreement with quantum Monte Carlo benchmarks. These findings demonstrate the reliability of NOFT for describing strong correlation effects in large-scale models.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001527379100001,

title = {Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide 

 Doping: Machine Learning and Ab Initio Analyses},

author = {Yifan Wu and Bipeng Wang and David Casanova and Oleg V. Prezhdo},

doi = {10.1021/acs.chemmater.5c01353},

issn = {0897-4756},

year  = {2025},

date = {2025-07-01},

journal = {CHEMISTRY OF MATERIALS},

volume = {37},

number = {14},

pages = {5387-5395},

keywords = {},

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 = {},

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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{Balahoju2025,

title = {Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases},

author = {Shivaprasad Achary Balahoju and Nicholus Bhattacharjee and Luis Lezama and Xabier Lopez and Pablo Salcedo-Abraira and Antonio Rodríguez-Diéguez and Daniel Reta},

doi = {10.1021/acsomega.5c02989},

issn = {2470-1343},

year  = {2025},

date = {2025-06-10},

journal = {ACS Omega},

volume = {10},

number = {22},

pages = {23798--23807},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001516944700001,

title = {State-Interaction Approach for g-Matrix Calculations in TDDFT: 

 Ground-Excited State Couplings and beyond First-Order Spin-Orbit Effects},

author = {Antonio Cebreiro-Gallardo and David Casanova},

doi = {10.1021/acs.jctc.5c00514},

issn = {1549-9618},

year  = {2025},

date = {2025-06-01},

journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},

volume = {21},

number = {13},

pages = {6528-6544},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001493129400001,

title = {Isolable monoatomic monovalent bismuth complexes with a redox 

 non-innocent bis-silylenyl carborane ligand},

author = {Jian Xu and Shenglai Yao and Veronica Postils and Eduard Matito and Christian Lorent and Matthias Driess},

doi = {10.1039/d5sc02644j},

issn = {2041-6520},

year  = {2025},

date = {2025-06-01},

journal = {CHEMICAL SCIENCE},

volume = {16},

number = {24},

pages = {10826-10832},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lew-Yee2025b,

title = {Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems},

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

doi = {10.1103/physrevlett.134.206401},

issn = {1079-7114},

year  = {2025},

date = {2025-05-20},

urldate = {2025-05-20},

journal = {Phys. Rev. Lett.},

volume = {134},

pages = {206401},

publisher = {American Physical Society (APS)},

abstract = {Natural orbital functional (NOF) theory provides a valuable framework for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wave-function-based methods. However, its widespread adoption in cases involving a large number of correlated electrons has been limited by the extensive iterations required for convergence. In this Letter, we present an approach that integrates the techniques used for optimization in deep learning into NOF calculations, enabling a substantial expansion in the scale of accessible systems. The proposed procedure employs an adaptive momentum-based technique for orbital optimization, alternated with the optimization of occupation numbers, significantly improving the computational feasibility of challenging calculations. We illustrate the capabilities of our approach through three challenging test cases: (i) the symmetric dissociation of a large hydrogen cluster with 1000 electrons, (ii) an analysis of occupancy distributions in fullerenes, and (iii) a study of the singlet-triplet energy gap in linear acenes. These examples demonstrate the method’s applicability to large-scale systems and strongly correlated electron phenomena, extending the reach of NOF theory to increasingly complex systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001500118100001,

title = {Optical Addressability of the Arylnitrene Spin Triplet},

author = {Gaetano Ricci and Claire Tonnele and David Casanova},

doi = {10.1021/acs.jpclett.5c01024},

issn = {1948-7185},

year  = {2025},

date = {2025-05-01},

journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},

volume = {16},

number = {23},

pages = {5659-5665},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001432913400001,

title = {A carnitine-based BODIPY photosensitizer},

author = {Larissa Maierhofer and Ruth Prieto-Montero and Tamara Cubiella and Aitor Diaz-Andres and Noelia Morales-Benitez and David Casanova and Virginia Martinez-Martinez and Maria-Dolores Chiara and Enrique Mann and Jose Luis Chiara},

doi = {10.1039/d4tb02782e},

issn = {2050-750X},

year  = {2025},

date = {2025-04-01},

journal = {JOURNAL OF MATERIALS CHEMISTRY B},

volume = {13},

number = {14},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{WOS:001448562200001,

title = {Efficient state-interaction approach for the g-matrix analysis in 

 high-spin molecules},

author = {Antonio Cebreiro-Gallardo and David Casanova},

doi = {10.1039/d4cp04511d},

issn = {1463-9076},

year  = {2025},

date = {2025-04-01},

journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},

volume = {27},

number = {14},

pages = {7093-7103},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xu2025,

title = {How many distinct and reliable multireference diagnostics are there?},

author = {Xiang Xu and Luis Soriano-Agueda and Xabier López and Eloy Ramos-Cordoba and Eduard Matito},

doi = {10.1063/5.0250636},

issn = {1089-7690},

year  = {2025},

date = {2025-03-28},

volume = {162},

number = {12},

publisher = {AIP Publishing},

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

keywords = {},

pubstate = {published},

tppubtype = {article}

}