Publications

@article{ding-2026-chemical-bonding-concepts-emerge,
  title = {Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals},
  author = {Lexin Ding and Eduard Matito and Christian Schilling},
  journal = {Nature Communications},
  year = {2026},
  volume = {17},
  number = {1},
  pages = {4732},
  doi = {10.1038/s41467-026-73527-w},
  url = {https://doi.org/10.1038/s41467-026-73527-w},
}

@article{cioslowski-2026-refractory-to-improvement-a,
  title = {Refractory to Improvement: A Cautionary Tale of Two-Electron
Densities Computed with One-Electron Basis Sets and of Their Employment
in Quantum-Chemical Formalisms},
  author = {Jerzy Cioslowski and Javier Domin and Eduard Matito},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  number = {15},
  pages = {7609-7623},
  doi = {10.1021/acs.jctc.6c00413},
  url = {https://doi.org/10.1021/acs.jctc.6c00413},
}

@article{chuiko-2026-toward-more-accurate-natural,
  title = {Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions},
  author = {Valerii Chuiko and Paul W. Ayers and Eduard Matito},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  volume = {165},
  number = {5},
  pages = {054105},
  doi = {10.1063/5.0326054},
  url = {https://doi.org/10.1063/5.0326054},
}

@article{irigoyen-2026-quantum-chemical-study-for,
  title = {Quantum-Chemical Study for Understanding the Low Incorporation
of 2-Methylen-1,3-Dioxepane (MDO) in Radical Ring-Opening Copolymerization
with Vinyl Monomers},
  author = {Mikel Irigoyen and Alice Marchand and Xabier Lopez de Pariza and Timo Melchin and Aitor Barquero and Jon M. Matxain and Haritz Sardón and Jose R. Leiza and Fernando Ruipérez},
  journal = {Macromolecules},
  year = {2026},
  volume = {59},
  number = {14},
  pages = {8509-8521},
  doi = {10.1021/acs.macromol.6c00681},
  url = {https://doi.org/10.1021/acs.macromol.6c00681},
}

@article{armentia-2026-molecular-determinants-of-arginine,
  title = {Molecular determinants of arginine versus lysine cation–π interactions in biomolecular condensates},
  author = {Lydia Armentia and Xabier López and David De Sancho},
  journal = {Communications Chemistry},
  year = {2026},
  volume = {9},
  number = {1},
  pages = {279},
  doi = {10.1038/s42004-026-02075-7},
  url = {https://doi.org/10.1038/s42004-026-02075-7},
}

@article{loizate-2026-hydrogen-bond-networks-and,
  title = {Hydrogen-bond networks and proton transfer in choline geranate: insights from IR spectroscopy},
  author = {Mikel Loizate and Trân Ngọc Khanh Lê and Matias L. Picchio and Jon Zubeltzu and Elena Formoso and Tom Frömbgen and Barbara Kirchner and Thierry Tassaing and Elixabete Rezabal},
  journal = {Physical Chemistry Chemical Physics},
  year = {2026},
  volume = {28},
  number = {28},
  pages = {17605-17614},
  doi = {10.1039/d6cp01217e},
  url = {https://doi.org/10.1039/d6cp01217e},
}

@article{richards-2026-open-and-closed-shell,
  title = {Open- and Closed-Shell
Roles of Sensitizer and Annihilator
in Pseudo-Single Component Mixtures for Upconversion},
  author = {Kieran D. Richards and Wenzhao Wang and Philipp Thielert and James D. Green and John M. Hudson and Claire Tonnelé and David Casanova and Yoann Olivier and Timothy J. H. Hele and Sabine Richert and Feng Li and Emrys W. Evans},
  journal = {Journal of the American
Chemical Society},
  year = {2026},
  volume = {148},
  number = {33},
  pages = {35375-35385},
  doi = {10.1021/jacs.6c04090},
  url = {https://doi.org/10.1021/jacs.6c04090},
}

@article{noguchi-2026-elucidating-the-mechanism-of,
  title = {Elucidating
the Mechanism of Photoinduced Sulfur Monoxide
Extrusion from Dianthryl Sulfoxide},
  author = {Hikaru Noguchi and Clàudia Climent and Ka-Ming Tong and Jennifer Yuan and Charles J. Walsby and David Casanova and Michael O. Wolf},
  journal = {Journal of the American
Chemical Society},
  year = {2026},
  volume = {148},
  number = {32},
  pages = {34678-34686},
  doi = {10.1021/jacs.6c09333},
  url = {https://doi.org/10.1021/jacs.6c09333},
}

@article{ricci-2026-tuning-the-spin-component,
  title = {Tuning the spin-component scaling scheme for inverted singlet–triplet (INVEST) systems: improving CC2 and ADC(2) from excited-state energies to topological features},
  author = {Gaetano Ricci},
  journal = {Theoretical Chemistry Accounts},
  year = {2026},
  volume = {145},
  number = {8},
  pages = {71},
  doi = {10.1007/s00214-026-03323-8},
  url = {https://doi.org/10.1007/s00214-026-03323-8},
}

@article{chithra-2026-electron-transfer-from-singlet,
  title = {Electron transfer from singlet fission dimers: possibilities and limitations},
  author = {Sree Chithra and Corentin Pigot and Claire Tonnelé and Ashley J. Redman and Sabine Richert and David Casanova and Victor Gray},
  journal = {Chemical Science},
  year = {2026},
  volume = {17},
  number = {26},
  pages = {12970-12980},
  doi = {10.1039/d6sc00259e},
  url = {https://doi.org/10.1039/d6sc00259e},
}

@article{wu-2026-efficient-nonadiabatic-molecular-dynamics,
  title = {Efficient Nonadiabatic Molecular Dynamics with Machine Learning Hamiltonian Interpolation},
  author = {Yifan Wu and Bipeng Wang and Mohit Chaudhary and David Casanova and Oleg V. Prezhdo},
  journal = {The Journal of Physical Chemistry Letters},
  year = {2026},
  volume = {17},
  number = {26},
  pages = {7328-7335},
  doi = {10.1021/acs.jpclett.6c01666},
  url = {https://doi.org/10.1021/acs.jpclett.6c01666},
}

@article{santamar-a-2026-anharmonic-effects-revealed-by,
  title = {Anharmonic Effects Revealed by Temperature-Dependent Phonon Lifetimes and Thermal Conductivities in a π-Conjugated Molecular Crystal},
  author = {Guillermo Santamaría and Francesco Siddi and Abel Carreras and Riccardo Dettori and Michele Simoncelli and Claudio Melis and David Casanova and David Beljonne},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  number = {11},
  pages = {5742-5751},
  doi = {10.1021/acs.jctc.6c00412},
  url = {https://doi.org/10.1021/acs.jctc.6c00412},
}

@article{sun-2026-spin-dependent-fluorescence-mediated,
  title = {Spin-Dependent Fluorescence Mediated by Antisymmetric Exchange in Triplet Exciton Pairs},
  author = {Yan Sun and G. Ricci and M. Monteverde and V. Derkach and T. Chanelière and E. Aldridge and D. Casanova and D. Beljonne and J. E. Anthony and A. D. Chepelianskii},
  journal = {Physical Review Letters},
  year = {2026},
  volume = {136},
  number = {21},
  pages = {216903},
  doi = {10.1103/7mt2-968k},
  url = {https://doi.org/10.1103/7mt2-968k},
}

@article{verdugo-2026-reshaping-ru-polypyridyl-photochemistry,
  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},
  journal = {Chemical Communications},
  year = {2026},
  volume = {62},
  number = {55},
  pages = {13757-13761},
  doi = {10.1039/d6cc02290a},
  url = {https://doi.org/10.1039/d6cc02290a},
}

@article{lew-yee-2026-a-python-based-module,
  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},
  journal = {Journal of Chemical Education},
  year = {2026},
  volume = {103},
  number = {7},
  pages = {3929-3937},
  doi = {10.1021/acs.jchemed.5c01470},
  url = {https://doi.org/10.1021/acs.jchemed.5c01470},
}

@article{churchill-2026-a-new-cr10ni4-seahorse,
  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},
  journal = {Inorganic Chemistry Communications},
  year = {2026},
  volume = {190},
  pages = {116828},
  doi = {10.1016/j.inoche.2026.116828},
  url = {https://doi.org/10.1016/j.inoche.2026.116828},
}

@article{teotonico-2026-dynamic-exchange-in-vinylogous,
  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},
  journal = {Polymer Chemistry},
  year = {2026},
  volume = {17},
  number = {23},
  pages = {2479-2490},
  doi = {10.1039/d6py00217j},
  url = {https://doi.org/10.1039/d6py00217j},
}

@article{jime-nez-garci-a-2026-martinisurf-automated-simulations-of,
  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},
  journal = {Journal of Chemical Information
and Modeling},
  year = {2026},
  volume = {66},
  number = {15},
  pages = {8683-8690},
  doi = {10.1021/acs.jcim.6c00953},
  url = {https://doi.org/10.1021/acs.jcim.6c00953},
}

@article{loirette-pelous-2026-addressing-intramolecular-vibrational-redistribution,
  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},
  journal = {ACS Photonics},
  year = {2026},
  volume = {13},
  number = {11},
  pages = {3088-3101},
  doi = {10.1021/acsphotonics.6c00030},
  url = {https://doi.org/10.1021/acsphotonics.6c00030},
}

@article{10-1016-j-freeradbiomed-2026-02-007,
  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},
  journal = {Free Radical Biology and Medicine},
  year = {2026},
  volume = {247},
  pages = {139--156},
  doi = {10.1016/j.freeradbiomed.2026.02.007},
  url = {https://doi.org/10.1016/j.freeradbiomed.2026.02.007},
}

@article{10-1002-cmdc-202500751,
  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},
  journal = {ChemMedChem},
  year = {2026},
  volume = {21},
  number = {5},
  doi = {10.1002/cmdc.202500751},
  url = {https://doi.org/10.1002/cmdc.202500751},
}

@article{10-1021-acs-jctc-5c01904,
  title = {Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling},
  author = {Alicia Omist and David Casanova},
  journal = {J. Chem. Theory Comput.},
  year = {2026},
  volume = {22},
  number = {2},
  pages = {963--971},
  doi = {10.1021/acs.jctc.5c01904},
  url = {https://doi.org/10.1021/acs.jctc.5c01904},
}

@article{10-1016-j-resconrec-2025-108686,
  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},
  journal = {Resources, Conservation and Recycling},
  year = {2026},
  volume = {226},
  doi = {10.1016/j.resconrec.2025.108686},
  url = {https://doi.org/10.1016/j.resconrec.2025.108686},
}

@article{10-1002-jcc-70371,
  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},
  journal = {J Comput Chem},
  year = {2026},
  volume = {47},
  number = {10},
  doi = {10.1002/jcc.70371},
  url = {https://doi.org/10.1002/jcc.70371},
}

@article{10-1039-d5cp04030b,
  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},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2026},
  volume = {28},
  number = {10},
  pages = {6636--6648},
  doi = {10.1039/d5cp04030b},
  url = {https://doi.org/10.1039/d5cp04030b},
}

@article{10-1039-d5ra09279e,
  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},
  journal = {RSC Adv.},
  year = {2026},
  volume = {16},
  number = {10},
  pages = {9167--9179},
  doi = {10.1039/d5ra09279e},
  url = {https://doi.org/10.1039/d5ra09279e},
}

@article{10-1039-d6sc00251j,
  title = {Photochemical reduction of aryl chlorides, bromides, and iodides 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},
  journal = {Chem. Sci.},
  year = {2026},
  doi = {10.1039/d6sc00251j},
  url = {https://doi.org/10.1039/d6sc00251j},
}

@article{10-1021-acs-jpclett-5c03753,
  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},
  journal = {J. Phys. Chem. Lett.},
  year = {2026},
  volume = {17},
  number = {7},
  pages = {2094--2102},
  doi = {10.1021/acs.jpclett.5c03753},
  url = {https://doi.org/10.1021/acs.jpclett.5c03753},
}

@article{10-1002-jcc-70293,
  title = {Localized Molecular Orbitals for Single Excitation Theories},
  author = {Aaditya Manjanath and David Casanova and Ryoji Sahara and Chao‐Ping Hsu},
  journal = {J Comput Chem},
  year = {2026},
  volume = {47},
  number = {1},
  doi = {10.1002/jcc.70293},
  url = {https://doi.org/10.1002/jcc.70293},
}

@article{10-1039-d5cp03907j,
  title = {Limitations of quantum hardware for molecular energy estimation using VQE},
  author = {Abel Carreras and Román Orús and David Casanova},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2026},
  volume = {28},
  number = {4},
  pages = {2834--2846},
  doi = {10.1039/d5cp03907j},
  url = {https://doi.org/10.1039/d5cp03907j},
}

@article{10-1039-d5sc05918f,
  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},
  journal = {Chem. Sci.},
  year = {2026},
  volume = {17},
  number = {10},
  pages = {5125--5144},
  doi = {10.1039/d5sc05918f},
  url = {https://doi.org/10.1039/d5sc05918f},
}

@article{10-1039-d5qo01343g,
  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},
  journal = {ORGANIC CHEMISTRY FRONTIERS},
  year = {2026},
  volume = {13},
  number = {3},
  pages = {794-802},
  doi = {10.1039/d5qo01343g},
  url = {https://doi.org/10.1039/d5qo01343g},
}

@article{10-1063-5-0316927,
  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},
  journal = {The Journal of Chemical Physics},
  year = {2026},
  volume = {164},
  pages = {072501},
  doi = {10.1063/5.0316927},
  url = {https://doi.org/10.1063/5.0316927},
}

@article{10-1039-d5sc09067a,
  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},
  journal = {Chem. Sci.},
  year = {2026},
  volume = {17},
  number = {10},
  pages = {5029--5037},
  doi = {10.1039/d5sc09067a},
  url = {https://doi.org/10.1039/d5sc09067a},
}

@article{10-1021-acs-jcim-5c01654,
  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},
  journal = {J. Chem. Inf. Model.},
  year = {2026},
  volume = {66},
  number = {1},
  pages = {668--683},
  doi = {10.1021/acs.jcim.5c01654},
  url = {https://doi.org/10.1021/acs.jcim.5c01654},
}

@article{maceiras-2026-glycidol-polymerization,
  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},
  journal = {Polymer},
  year = {2026},
  volume = {350},
  number = {129792},
  doi = {10.1016/j.polymer.2026.129792},
  url = {https://doi.org/10.1016/j.polymer.2026.129792},
}

@article{10-1016-j-saa-2025-126772,
  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},
  journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
  year = {2026},
  volume = {345},
  doi = {10.1016/j.saa.2025.126772},
  url = {https://doi.org/10.1016/j.saa.2025.126772},
}

@article{https-doi-org-10-1021-acs-jctc-5c01861,
  title = {5- and 6-Membered Rings: A Natural Orbital Functional Study},
  author = {Ion Mitxelena and Juan Felipe Huan Lew-Yee and Mario Piris},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  volume = {22},
  pages = {2799-2807},
  doi = {10.1021/acs.jctc.5c01861},
  url = {https://doi.org/10.1021/acs.jctc.5c01861},
}

@article{10-1039-d4cp04022h,
  title = {Using an aromatic linker to optimize charge-resonance states, photodimerization and reversibility in covalent anthracene dimers},
  author = {Kevin Lam and Robert J. Dillon and Abel Carreras and Tomohiko Nishiuchi and Takashi Kubo and Rabih O. Al-Kaysi and David Casanova and Christopher J. Bardeen},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2025},
  volume = {27},
  number = {10},
  pages = {5305-5316},
  doi = {10.1039/d4cp04022h},
  url = {https://doi.org/10.1039/d4cp04022h},
}

@article{berti-2025-pt-graphene,
  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},
  journal = {ACS Nano},
  year = {2025},
  volume = {19},
  number = {40},
  pages = {35921--35932},
  doi = {10.1021/acsnano.5c13305},
  url = {https://doi.org/10.1021/acsnano.5c13305},
}

@article{10-1021-acs-cgd-5c00466,
  title = {Triel Bonds─Interactions without Borders, Similarly as Hydrogen Bonds},
  author = {Sławomir J. Grabowski},
  journal = {Crystal Growth & Design},
  year = {2025},
  volume = {25},
  number = {12},
  pages = {4539--4552},
  doi = {10.1021/acs.cgd.5c00466},
  url = {https://doi.org/10.1021/acs.cgd.5c00466},
}

@article{10-1063-5-0272982,
  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},
  journal = {The Journal of Chemical Physics},
  year = {2025},
  volume = {163},
  number = {12},
  doi = {10.1063/5.0272982},
  url = {https://doi.org/10.1063/5.0272982},
}

@article{10-1002-cphc-202400713,
  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},
  journal = {ChemPhysChem},
  year = {2025},
  volume = {26},
  number = {3},
  doi = {10.1002/cphc.202400713},
  url = {https://doi.org/10.1002/cphc.202400713},
}

@article{10-1038-s42004-025-01572-5,
  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},
  journal = {Commun Chem},
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}

@article{10-1021-acsapm-4c00840,
  title = {Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection},
  author = {Fermin Elizalde and Vincent Pertici and Robert Aguirresarobe and Marta Ximenis and Giulia Vozzolo and Luis Lezama and Fernando Ruipérez and Didier Gigmes and Haritz Sardon},
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}

@article{10-1021-acs-jpclett-4c03010,
  title = {Time-Resolved Chemical Bonding Structure Evolution by Direct-Dynamics Chemical Simulations},
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}

@article{10-1063-5-0188491,
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}

@article{10-1002-cphc-202300849,
  title = {Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds},
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}

@article{10-1002-pro-5030,
  title = {The strongest protein binder is surprisingly labile},
  author = {Alba Fernandez‐Calvo and Antonio Reifs and Laura Saa and Aitziber L. Cortajarena and David De Sancho and Raul Perez‐Jimenez},
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}

@article{10-1039-d4cp03233k,
  title = {Structural insights into carboxylic-acid based DES across H-bond donor ratios: impact of CL&Pol refinement},
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}

@article{10-1021-acs-jctc-3c01339,
  title = {Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?},
  author = {Sebastian P. Sitkiewicz and Ruben R. Ferradas and Eloy Ramos-Cordoba and Robert Zalesny and Eduard Matito and Josep M. Luis},
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}

@article{10-1063-5-0213719,
  title = {Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches},
  author = {Lizeth Franco and Iván A. Bonfil-Rivera and Juan Felipe Huan Lew-Yee and Mario Piris and Jorge M. del Campo and Rodrigo A. Vargas-Hernández},
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}

@article{10-1021-acs-jctc-3c01067,
  title = {Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations},
  author = {Jose Aaron Rodriguez-Jimenez and Abel Carreras and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
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  number = {3},
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}

@article{10-1039-d3cp04516a,
  title = {Second-order nonlinear optical properties of X-shaped pyrazine derivatives},
  author = {Veronica Postils and Zuzana Buresova and David Casanova and Benoit Champagne and Filip Bures and Vincent Rodriguez and Frederic Castet},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
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  number = {3},
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  url = {https://doi.org/10.1039/d3cp04516a},
}

@article{10-1039-d4cp00304g,
  title = {Reverse intersystem crossing mechanisms in doped triangulenes},
  author = {Asier E. Izu and Jon M. Matxain and David Casanova},
  journal = {Phys. Chem. Chem. Phys.},
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  volume = {26},
  number = {15},
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}

@article{10-1016-j-future-2024-04-060,
  title = {Quantum-centric supercomputing for materials science: A perspective on challenges and future directions},
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  journal = {FUTURE GENERATION COMPUTER SYSTEMS-THE INTERNATIONAL JOURNAL OF ESCIENCE},
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  volume = {160},
  pages = {666-710},
  doi = {10.1016/j.future.2024.04.060},
  url = {https://doi.org/10.1016/j.future.2024.04.060},
}

@article{10-1039-d4cc03025g,
  title = {Promoting exchange coupling in (Cp iPr 5 ) 2 Gd 2 X 3 complexes},
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  number = {83},
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}

@article{10-1021-acs-jpclett-4c01616,
  title = {Predictive Guidelines for Electrocyclization of Dithienylethenes},
  author = {Claudia Climent and Zhen Xu and Michael O. Wolf and David Casanova},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2024},
  volume = {15},
  number = {31},
  pages = {8042-8048},
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  url = {https://doi.org/10.1021/acs.jpclett.4c01616},
}

@article{10-1016-j-ijsolstr-2024-113014,
  title = {Prediction of long-term creep modulus of thermoplastics using brief tests and interpretable machine learning},
  author = {Héctor Lobato and Carlos Cernuda and Kepa Zulueta and Aitor Arriaga and Jon M. Matxain and Aizeti Burgoa},
  journal = {International Journal of Solids and Structures},
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  url = {https://doi.org/10.1016/j.ijsolstr.2024.113014},
}

@article{10-1021-acs-jctc-4c00329,
  title = {Physically Motivated Improvements of Variational Quantum Eigensolvers},
  author = {Nonia Vaquero-Sabater and Abel Carreras and Roman Orus and Nicholas J. Mayhall and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {12},
  pages = {5133-5144},
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  url = {https://doi.org/10.1021/acs.jctc.4c00329},
}

@article{10-1039-d4nr00606b,
  title = {Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics},
  author = {Sraddha Agrawal and Bipeng Wang and Yifan Wu and David Casanova and Oleg V. Prezhdo},
  journal = {NANOSCALE},
  year = {2024},
  volume = {16},
  number = {18},
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}

@article{10-1039-d4sc90232g,
  title = {Perylene-derivative singlet exciton fission in water solution (vol 15, pg 17831, 2024)},
  author = {Chloe Magne and Simona Streckaite and Roberto A. Boto and Eduardo Dominguez-Ojeda and Marina Gromova and Andrea Echeverri and Flavio Siro Brigiano and Minh-Huong Ha-Thi and Marius Franckevicius and Vidmantas Jasinskas and Annamaria Quaranta and Andrew A. Pascal and Matthieu Koepf and David Casanova and Thomas Pino and Bruno Robert and Julia Contreras-Garcia and Daniel Finkelstein-Shapiro and Vidmantas Gulbinas and Manuel J. Llansola-Portoles},
  journal = {CHEMICAL SCIENCE},
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  url = {https://doi.org/10.1039/d4sc90232g},
}

@article{10-1039-d4sc04732j,
  title = {Perylene-derivative singlet exciton fission in water solution},
  author = {Chloe Magne and Simona Streckaite and Roberto A. Boto and Eduardo Dominguez-Ojeda and Marina Gromova and Andrea Echeverri and Flavio Siro Brigiano and Minh-Huong Ha-Thi and Marius Fanckevicius and Vidmantas Jasinskas and Annamaria Quaranta and Andrew A. Pascal and Matthieu Koepf and David Casanova and Thomas Pino and Bruno Robert and Julia Contreras-Garcia and Daniel Finkelstein-Shapiro and Vidmantas Gulbinas and Manuel J. Llansola-Portoles},
  journal = {CHEMICAL SCIENCE},
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}

@article{10-1016-j-apsusc-2024-160798,
  title = {PdTi alloys as an excellent catalyst for semi-hydrogenation reactions},
  author = {Ramon M. Bergua and Theodoros Pavloudis and Andoni Ugartemendia and Richard E. Palmer and Elisa Jimenez-Izal},
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}

@article{10-1039-d4dt00629a,
  title = {Modulated spin dynamics of [Co 2 ] coordination helicates via differential strand composition},
  author = {Leoní A. Barrios and Nuria Capó and Hanae Boulehjour and Daniel Reta and Inés Tejedor and Olivier Roubeau and Guillem Aromí},
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}

@article{10-1039-d4tc02550d,
  title = {Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals},
  author = {Josianne Owona and David Casanova and Lionel Truflandier and Frederic Castet and Claire Tonnele},
  journal = {JOURNAL OF MATERIALS CHEMISTRY C},
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  number = {34},
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}

@article{10-1021-jacs-4c05378,
  title = {Mixed Stereochemistry Macrocycle Acts as a Helix-Stabilizing Peptide N-Cap},
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}

@article{10-3390-biom14080951,
  title = {Metabolites from Marine Macroorganisms of the Red Sea Acting as Promoters or Inhibitors of Amylin Aggregation},
  author = {Mawadda Alghrably and Mohamed A. Tammam and Aikaterini Koutsaviti and Vassilios Roussis and Xabier Lopez and Giulia Bennici and Abeer Sharfalddin and Hanan Almahasheer and Carlos M. Duarte and Abdul-Hamid Emwas and Efstathia Ioannou and Mariusz Jaremko},
  journal = {Biomolecules},
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}

@article{10-1016-j-mtchem-2024-101993,
  title = {Kinetics of heterogeneous polymerization of glycidol with B(C6F5)3 in toluene in the absence and presence of water},
  author = {Eric Gómez Urreizti and Xuban Gastearena and Anabel Lam and Estibaliz González de San Román and José I. Miranda and Jon M. Matxain and Fabienne Barroso-Bujans},
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}

@article{10-1039-d4cc01769b,
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}

@article{10-1016-j-jbc-2024-107133,
  title = {High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4},
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  journal = {Journal of Biological Chemistry},
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}

@article{10-1002-chem-202304050,
  title = {Gold‐Promoted Biocompatible Selenium Arylation of Small Molecules, Peptides and Proteins},
  author = {Douglas H. Nakahata and Ioannis Kanavos and Maria Zubiria‐Ulacia and Alex Inague and Luca Salassa and Ryszard Lobinski and Sayuri Miyamoto and Jon Mattin Matxain and Luisa Ronga and Raphael E. F. de Paiva},
  journal = {Chemistry A European J},
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}

@article{10-1021-acs-inorgchem-4c03139,
  title = {From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV-Vis Absorption Spectra},
  author = {Silva Escayola and Jorge Labella and Dariusz W. Szczepanik and Albert Poater and Tomas Torres and Miquel Sola and Eduard Matito},
  journal = {INORGANIC CHEMISTRY},
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  volume = {63},
  number = {39},
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  url = {https://doi.org/10.1021/acs.inorgchem.4c03139},
}

@article{10-1039-d4sc05810k,
  title = {Exploring the potential of natural orbital functionals},
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  number = {42},
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}

@article{10-1021-acs-jctc-3c01194,
  title = {Excited States by Coupling Piris Natural Orbital Functionals with the Extended Random-Phase Approximation},
  author = {Juan Felipe Huan Lew-Yee and Iván Alejandro Bonfil-Rivera and Mario Piris and Jorge M. del Campo},
  journal = {J. Chem. Theory Comput.},
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}

@article{10-1021-acs-jpclett-3c03621,
  title = {Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis},
  author = {Sraddha Agrawal and David Casanova and Dhara J. Trivedi and Oleg V. Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2024},
  volume = {15},
  number = {8},
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  url = {https://doi.org/10.1021/acs.jpclett.3c03621},
}

@article{10-1021-acs-jctc-4c00185,
  title = {Electronic Couplings for Triplet-Triplet Annihilation Upconversion in Crystal Rubrene},
  author = {Aitor Diaz-Andres and Claire Tonnele and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {10},
  pages = {4288-4297},
  doi = {10.1021/acs.jctc.4c00185},
  url = {https://doi.org/10.1021/acs.jctc.4c00185},
}

@article{10-1021-acs-jctc-4c00933,
  title = {Electron-Spin Relaxation in Boron-Doped Graphene Nanoribbons},
  author = {Roberto A. Boto and Antonio Cebreiro-Gallardo and Rodrigo E. Menchon and David Casanova},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2024},
  volume = {20},
  number = {22},
  pages = {9906-9916},
  doi = {10.1021/acs.jctc.4c00933},
  url = {https://doi.org/10.1021/acs.jctc.4c00933},
}

@article{10-1038-s41566-024-01458-3,
  title = {Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons},
  author = {Hwan-Hee Cho and Sebastian Gorgon and Giacomo Londi and Samuele Giannini and Changsoon Cho and Pratyush Ghosh and Claire Tonnele and David Casanova and Yoann Olivier and Tomi K. Baikie and Feng Li and David Beljonne and Neil C. Greenham and Richard H. Friend and Emrys W. Evans},
  journal = {NATURE PHOTONICS},
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  volume = {18},
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  doi = {10.1038/s41566-024-01458-3},
  url = {https://doi.org/10.1038/s41566-024-01458-3},
}

@article{10-1002-cphc-202400095,
  title = {Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt 2 X Nanoclusters},
  author = {Andoni Ugartemendia and José M. Mercero and Elisa Jimenez‐Izal and Abel de Cózar},
  journal = {ChemPhysChem},
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  volume = {25},
  number = {12},
  doi = {10.1002/cphc.202400095},
  url = {https://doi.org/10.1002/cphc.202400095},
}

@article{ugartemendia-2024-ptge-co-oxidation,
  title = {Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**},
  author = {Andoni Ugartemendia and Jose M. Mercero and Abel de Cózar and Marko M. Melander and Jaakko Akola and Elisa Jimenez‐Izal},
  journal = {ChemCatChem},
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  volume = {16},
  number = {3},
  doi = {10.1002/cctc.202301137},
  url = {https://doi.org/10.1002/cctc.202301137},
}

@article{ugartemendia-2024-trivalent-oxygen-graphene,
  title = {Deciphering the chemical bonding of the trivalent oxygen atom in oxygen doped graphene},
  author = {Andoni Ugartemendia and Irene Casademont-Reig and Lili Zhao and Zuxian Zhang and Gernot Frenking and Jesus M. Ugalde and Aran Garcia-Lekue and Elisa Jimenez-Izal},
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  number = {16},
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}

@article{10-1039-d4sc02269f,
  title = {Core-electron contributions to the magnetic response of molecules with heavy elements and their significance in aromaticity assessments},
  author = {Mesias Orozco-Ic and Luis Soriano-Agueda and Dage Sundholm and Eduard Matito and Gabriel Merino},
  journal = {CHEMICAL SCIENCE},
  year = {2024},
  volume = {15},
  number = {32},
  pages = {12906-12921},
  doi = {10.1039/d4sc02269f},
  url = {https://doi.org/10.1039/d4sc02269f},
}

@article{10-1002-chem-202401282,
  title = {Can Aromaticity Be Evaluated Using Atomic Partitions Based on the Hilbert-Space?},
  author = {Joan Grebol-Tomas and Eduard Matito and Pedro Salvador},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2024},
  volume = {30},
  number = {44},
  doi = {10.1002/chem.202401282},
  url = {https://doi.org/10.1002/chem.202401282},
}

@article{ugartemendia-2024-ptge-pemfc,
  title = {Boosting synergistic effects between PtGe nanoalloys and 2D materials for PEMFC applications},
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}

@article{10-1093-brain-awae046,
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}

@article{10-1063-5-0207325,
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}

@article{10-1002-adfm-202406097,
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}

@article{10-1039-d3ra07675j,
  title = {An integrated experimental and theoretical approach to probe Cr( vi ) uptake using decorated halloysite nanotubes for efficient water treatment},
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@article{10-1063-5-0208809,
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}

@article{10-1021-acs-inorgchem-4c02314,
  title = {Alloxazine-Based Ligands and Their Ruthenium Complexes as NADH Oxidation Catalysts and G4 Binders},
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}

@article{10-1016-bs-aiq-2024-04-002,
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}

@article{10-1039-d3py01047c,
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}

@article{10-1002-chem-202303549,
  title = {3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States},
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@article{10-1039-d4fd90034k,
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@article{10-1039-d4fd90037e,
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@article{uranga-2023-the-catalytic-mechanism-of,
  title = {The Catalytic Mechanism of Acetoacetate Decarboxylase: A Detailed Study of Schiff Base Formation, Protonation States, and Their Impact on Catalysis},
  author = {Jon Uranga and Ricardo A. Mata},
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}

@article{l-ce-2023-modulating-secondary-structure-motifs,
  title = {Modulating Secondary Structure Motifs Through Photo‐Labile Peptide Staples},
  author = {Ilze Lāce and Sophia Bazzi and Jon Uranga and Anastasiya Schirmacher and Ulf Diederichsen and Ricardo A. Mata and Nadja A. Simeth},
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@article{ye-2023-mechanisms-of-cysteine-lysine,
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  author = {Jin Ye and Sophia Bazzi and Tobias Fritz and Kai Tittmann and Ricardo A. Mata and Jon Uranga},
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@article{uranga-2023-dynamic-protonation-states-underlie,
  title = {Dynamic Protonation States Underlie Carbene Formation in ThDP-Dependent Enzymes: A Theoretical Study},
  author = {Jon Uranga and Fabian Rabe von Pappenheim and Kai Tittmann and Ricardo A. Mata},
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@article{10-1021-jacs-3c06916,
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@article{10-1021-jacs-3c02027,
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@article{10-1039-d3tc02151c,
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@article{10-1016-j-celrep-2023-113490,
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@article{10-1002-anie-202217124,
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@article{10-1016-j-bpj-2022-11-1077,
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@article{10-1021-acs-jpca-3c04134,
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@article{10-1021-acs-jpcc-2c08231,
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@article{10-1039-d2cs00705c,
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@article{10-1016-j-eurpolymj-2023-112410,
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@article{10-1039-d3cp02070c,
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@article{10-1021-acs-joc-2c02403,
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@article{10-1038-s41586-023-06222-1,
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@article{10-1039-d3sc00405h,
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@article{10-1002-chem-202202264,
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@article{10-1002-cctc-202201533,
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@article{10-1039-d3cp04276f,
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@article{10-1063-5-0137378,
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@article{10-1002-cphc-202300091,
  title = {One‐ and Two‐Electron Reductions in MiniSOG and their Implication in Catalysis**},
  author = {Oksana Azpitarte and Ane Zudaire and Jon Uranga and Xabier Lopez and Luca Salassa and Elena Formoso and Elixabete Rezabal},
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@article{10-1002-anie-202307884,
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@article{10-1016-bs-aiq-2023-02-006,
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@article{10-1088-1367-2630-acd5f6,
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@article{10-1021-acs-jpclett-1c01908,
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@article{10-3390-molecules26175175,
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@article{10-1002-anie-202104294,
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  author = {Samara Medina Rivero and Javier Urieta-Mora and Agustin Molina-Ontoria and Cristina Martin-Fuentes and Jose I. Urgel and Maria Zubiria-Ulacia and Vega Lloveras and David Casanova and Jose I. Martinez and Jaume Veciana and David Ecija and Nazario Martin and Juan Casado},
  journal = {ANGEWANDTE CHEMIE-INTERNATIONAL EDITION},
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@article{10-1039-d1nj01725j,
  title = {A size-selective method for increasing the performance of Pt supported on tungstated zirconia catalysts for alkane isomerization: a combined experimental and theoretical DFT study},
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}

@article{10-1039-d0py00126k,
  title = {Understanding the emulsion copolymerization kinetics of vinyl acetate and vinyl silanes},
  author = {A. Barquero and F. Ruiperez and M. J. Barandiaran and J. R. Leiza},
  journal = {Polymer Chemistry},
  year = {2020},
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@article{10-1016-j-ccr-2019-213171,
  title = {Triel bond and coordination of triel centres - Comparison with hydrogen bond interaction},
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@article{10-1016-j-bpj-2020-05-006,
  title = {Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin},
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@article{10-1021-acs-macromol-9b02648,
  title = {Thioxanthone-Based Photobase Generators for the Synthesis of Polyurethanes via the Photopolymerization of Polyols and Polyisocyanates},
  author = {N. Zivic and N. Sadaba and N. Almandoz and F. Ruiperez and D. Mecerreyes and H. Sardon},
  journal = {Macromolecules},
  year = {2020},
  volume = {53},
  number = {6},
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@article{10-1016-j-jinorgbio-2020-111169,
  title = {Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation},
  author = {R. Grande-Aztatzi and E. Formoso and J. I. Mujika and D. Sancho and X. Lopez},
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@article{10-1039-d0cp02344b,
  title = {The role of CT excitations in PDI aggregates},
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  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
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@article{10-3390-molecules25112703,
  title = {The Nature of Triel Bonds, a Case of B and Al Centres Bonded with Electron Rich Sites},
  author = {S. J. Grabowski},
  journal = {Molecules},
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@article{10-1021-acsmacrolett-0c00164,
  title = {Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling},
  author = {C. Jehanno and J. Demarteau and D. Mantione and M. C. Arno and F. Ruiperez and J. L. Hedrick and A. P. Dove and H. Sardon},
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@article{10-1039-c9cp06507e,
  title = {Spin-flip methods in quantum chemistry},
  author = {David Casanova and Anna I Krylov},
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@article{10-1021-acs-jpcb-0c05976,
  title = {Slow Folding of a Helical Protein: Large Barriers, Strong Internal Friction, or a Shallow, Bumpy Landscape?},
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@article{10-1021-acscatal-0c00689,
  title = {Selective Organocatalytic Preparation of Trimethylene Carbonate from Oxetane and Carbon Dioxide},
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@article{10-1002-cphc-202000131,
  title = {S-H ... O and O-H ... O Hydrogen Bonds-Comparison of Dimers of Thiocarboxylic and Carboxylic Acids},
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@article{10-1021-acs-organomet-0c00032,
  title = {Proton-responsive Ruthenium(II) Catalysts for the Solvolysis of Ammonia-Borane},
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@article{10-1039-d0se00531b,
  title = {Proton trap effect on catechol-pyridine redox polymer nanoparticles as organic electrodes for lithium batteries},
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  journal = {Sustainable Energy & Fuels},
  year = {2020},
  volume = {4},
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@article{10-1039-d0cp02992k,
  title = {Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines},
  author = {Laurie Lescos and Sebastian P. Sitkiewicz and Pierre Beaujean and Mireille Blanchard-Desce and Benoit Champagne and Eduard Matito and Frederic Castet},
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@article{10-1021-acs-joc-0c01816,
  title = {On the Mechanism of Cross-Dehydrogenative Couplings between N-aryl Glycinates and Indoles: A Computational Study},
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@article{10-1021-acsapm-0c00799,
  title = {Nearly Perfect 3D Structures Obtained by Assembly of Printed Parts of Polyamide lonene Self-Healing Elastomer},
  author = {K. O'Harra and N. Sadaba and M. Irigoyen and F. Ruiperez and R. Aguirresarobe and H. Sardon and J. Bara},
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@article{10-3390-molecules25143294,
  title = {Molecular Hydrogen as a Lewis Base in Hydrogen Bonds and Other Interactions},
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@article{10-1039-c9dt04545g,
  title = {Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents},
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@article{10-1021-acs-jpclett-0c01467,
  title = {MAI Termination Favors Efficient Hole Extraction and Slow Charge Recombination at the MAPbI3/CuSCN Heterojunction},
  author = {Jinlu He and David Casanova and Wei-Hai Fang and Run Long and Oleg V Prezhdo},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2020},
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  url = {https://doi.org/10.1021/acs.jpclett.0c01467},
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@article{10-1016-j-molliq-2020-112588,
  title = {Lignin solvation by ionic liquids: The role of cation},
  author = {J. Zubeltzu and E. Formoso and E. Rezabal},
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  volume = {303},
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  url = {https://doi.org/10.1016/j.molliq.2020.112588},
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@article{10-1021-acs-jpca-0c01239,
  title = {Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods},
  author = {Giovanna Salvitti and Fabrizia Negri and Angel J. Perez-Jimenez and Emilio San-Fabian and David Casanova and Juan Carlos Sancho-Garcia},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2020},
  volume = {124},
  number = {18},
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  url = {https://doi.org/10.1021/acs.jpca.0c01239},
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@article{10-3390-cryst10020130,
  title = {Interactions Steering Arrangement of Molecules in Crystals},
  author = {S. J. Grabowski},
  journal = {Crystals},
  year = {2020},
  volume = {10},
  number = {2},
  doi = {10.3390/cryst10020130},
  url = {https://doi.org/10.3390/cryst10020130},
}