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    Title: Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
    Journal: Future Gener. Comput. Syst.
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    Title: Doping effects on ethane/ethylene dehydrogenation catalyzed by Pt2X nanoclusters
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    Title: Physically Motivated Improvements of Variational Quantum Eigensolvers
    Journal: J. Chem. Theory Comput.
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    Title: Hydrogen bond types which do not fit accepted definitions
    Journal: Chem. Commun.
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  • Authors: Alba Fernandez-Calvo, Antonio Reifs, Laura Saa, Aitziber L. Cortajarena, David De Sancho, Raul Perez-Jimenez
    Title: The strongest protein binder is surprisingly labile
    Journal: Protein Science
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    Title: APOST-3D: Chemical Concepts from Wavefunction Analysis
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  • Authors: X. Gastearena, J. M. Ugalde, G. E. Pieslinger, E. San Sebastian, E. Jiménez-Izal
    Title: Unveiling the electronic origin of lanthanide based Metal Organic Framework with ideal spin filtering capacity.
    Journal: Communications Physics
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  • Authors: Javier Echeverría, Jesus M. Ugalde
    Title: Foreword: Large Techno Social Systems. Emergence of Social Welfare Techno Systems
    Journal: Revista Internacional de los Estudios Vascos (RIEV)
    Volume: 68
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    URL: https://www.eusko-ikaskuntza.eus/es/riev/foreword-large-techno-social-systems-emergence-of-social-welfare-techno-systemshitzaurrea-sistema-teknosozial-handiak/rart-24859/
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    Title: Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
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    Title: Electronic Couplings for Triplet–Triplet Annihilation Upconversion in Crystal Rubrene
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  • Authors: I. Mitxelena, M. Piris
    Title: Assessing the global natural orbital functional approximation on model systems with strong correlation
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    Title: Advances in Approximate Natural Orbital Functionals: From Historical Perspectives to Contemporary Developments
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  • Authors: P. Preethalayam, J. C. Roldao, F. Castet, D. Casanova, S. Radenković and H. Ottosson
    Title: 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States
    Journal: Chem. Eur. J.
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  • Authors: S. Agrawal, B. Wang, Y. Wu, D. Casanova, and O. Prezhdo
    Title: Photocatalytic activity of dual defect modified graphitic carbon nitride is robust to tautomerism: machine learning assisted ab initio quantum dynamics
    Journal: Nanoscale
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    Title: High-throughput virtual search of small molecules for controlling the mechanical stability of human CD4
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    Title: Deciphering the chemical bond of trivalent oxygen atom in oxygen doped graphene
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  • Authors: Silvia Escayola, Elisa Jimenez-Izal, Jesus M. Ugalde, Eduard Matito, Rafael Grande-Aztatzi, Jose M. Mercero
    Title: Unveiling the Quantum Secrets of Triel Metal Triangles: A Tale of Stability, Aromaticity, and Relativistic Effects
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    Title: Spurious Oscillations Caused by Density Functional Appproximations: Who is to blame, Exchange or Correlation?
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    Title: Reverse intersystem crossing mechanisms in doped triangulenes
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    Title: Excited states by coupling Piris natural orbital functionals with extended random phase approximation
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    Title: Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis
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    Title: Understanding Aromaticity in [5]Helicene-Bridged Cyclophanes: A Comprehensive Study.
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    Title: Theoretical Insights into Bifurcated Intramolecular Dihydrogen Bonds (The Cover Feature)
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    Title: Time evolution of natural orbitals in ab initio molecular dynamics
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    Title: Small-occupation density functional correlation energy correction to wave function approximations
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  • Authors: Andoni Ugartemendia, Jose M. Mercero, Abel de Cózar, Marko M. Melander, Jaakko Akola, Elisa Jimenez-Izal
    Title: Deposited PtGe clusters as active and durable catalysts for COoxidation
    Journal: ChemCatChem
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  • Authors: X. Xu, L. Soriano-Agueda, X. Lopez, E. Ramos-Cordoba, E. Matito
    Title: An All-Purpose Measure of Electron Correlation for Multireference Diagnostics
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  • Authors: V. Postils, Z. Burešová, D. Casanova, B. Champagne, F. Bureš, V. Rodriguez, F. Castet
    Title: Second-order nonlinear optical properties of X-shaped pyrazine derivatives
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  • Authors: Julen Aduriz-Arrizabalaga, Xabier Lopez, David De Sancho
    Title: Atomistic molecular simulations of Aβ-Zn conformational ensembles
    Journal: Proteins
    Volume: 92 (1)
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