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Authors: Janaarthana Babu P. M., D. Casanova
Title: Assessing Second-Order Perturbative Corrections to Restricted Active Space CI for Valence Excitations in Organic Molecules
Journal: J. Phys. Chem. A
Volume: 129
Pages: 11736-11748
Year: 2025
DOI: 10.1021/acs.jpca.5c06818
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Authors: Andrea Berti, Ramón M Bergua, Jose M Mercero, Deborah Perco, Paolo Lacovig, Silvano Lizzit, Elisa Jimenez-Izal, Alessandro Baraldi
Title: Ultra-Low Atomic Diffusion Barrier on Two-Dimensional Materials: The Case of Pt on Epitaxial Graphene
Journal: ACS Nano
Volume: 19
Pages: 35921-35932
Year: 2025
DOI: 10.1021/acsnano.5c13305
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Authors: Eline Desmedt, Katarzyna Zator, Tatiana Woller, Roberto A. Boto, Mercedes Alonso, Julia Contreras-García
Title: Energy and real space characteristics of non-covalent interactions across the periodic table
Journal: J. Comput. Chem.
Volumen: 46
Pages: e70268
Year: 2025
DOI: 10.1002/jcc.70268
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Authors: Alicia Omist, Roberto A. Boto
Title: Electronic spin relaxation in triangulene-based nanographenes
Journal: Theor. Chem. Acc.
Volumen: 144
Pages: 70
Year: 2025
DOI: 10.1007/s00214-025-03223-3
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Authors: Lukas A. Jakob, Adrián Juan-Delgado, Niclas S. Mueller, Shu Hu, Rakesh Arul, Roberto A. Boto, Ruben Esteban, Javier Aizpurua, Jeremy J. Baumberg
Title: Optomechanical pumping of collective molecular vibrations in plasmonic nanocavities
Journal: ACS Nano
Volumen: 19
Pages: 10977-10988
Year: 2025
DOI: 10.1021/acsnano.4c16535
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Authors: J. Zubeltzu, F. Bresme, M. Dawber, M. Fernandez-Serra, E. Artacho
Title: Redefining the dielectric response of nanoconfined liquids: Insights from water
Journal: Phys. Rev. Research
Volume: 7
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DOI: 10.1103/qp52-s5d5
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Authors: A. Paulau, L. Soriano-Agueda, E. Matito
Title: Correlation-driven spin-component-scaled second-order Møller-Plesset perturbation theory (CD-SCS-MP2).
Journal: J. Chem. Theory Comput.
Volumen: 21
Pages: 9601-9611
Year: 2025
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Authors: Marta Costa Verdugo, Giulia Sierri, Laura Hernandez-Fernandez, Elena Formoso, José I. Miranda, Francesco Saverio Sica, Alejandro Herrera Orrego, Alba González, Elixabete Rezabal, Francesca Re, Luca Salassa
Title: Choline-Geranate (CAGE) Ionic Liquids Potentiate The Anticancer Activity Of Platinum-Based Drugs
Journal: ChemComm
Volume: 61
Pages: 12167-12170
Year: 2025
DOI: 10.1039/D5CC02226F
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Authors: N. Vaquero-Sabater, A. Carreras, D. Casanova
Title: Pruned-ADAPT-VQE: Compacting Molecular Ansätze by Removing Irrelevant Operators
Journal: J. Chem. Theory Comput.
Volume: 21
Pages: 8720-8728
Year: 2025
DOI: 10.1021/acs.jctc.5c00535
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Authors: I. Casademont-Reig, R. Monreal-Corona, E. Desmedt, F. De Vleeschouwer, M. Alonso
Title: Pursuit of singlet fission fulvene candidates using inverse design
Journal: Digital Discovery
Volume: 4
Pages: 2156-2174
Year: 2025
DOI: 10.1039/D4DD00389F
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Authors: Z. Xu, J. Owona, Q. T. Liu, S. Putwa, L. Jiang, K-M. Tong, D. Hean, B. O. Patrick, K. C. Chou, C. Tonnelé, F. Castet, D. Casanova, M. O. Wolf
Title: A New Class of Diarylethene Compounds that Exhibit Turn-On Emission: From Aggregation-Induced Emission to Anti-Kasha Emission
Journal: Adv. Opt. Mater.
Volume: 13
Pages: 00422
Year: 2025
DOI: 10.1002/adom.202500422
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Authors: Y. Wu, B. Wang, D. Casanova, O. V. Prezhdo
Title: Atomistic Mechanism of Perovskite Grain Boundary Healing by Halide Doping: Machine Learning and Ab Initio Analyses
Journal: Chem. Mater.
Volume: 14
Pages: 5387-5395
Year: 2025
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Authors: J. F. H. Lew-Yee, M. Piris
Title: Metal-Insulator Transition described by Natural Orbital Functional Theory
Journal: Revista Cubana de Física
Volume: 42
Pages: 30-36
Year: 2025
URL: https://www.revistacubanadefisica.org/index.php/rcf/article/view/53
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Authors: A. Cebreiro-Gallardo, D. Casanova
Title: State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects
Journal: J. Chem. Theory Comput.
Volume: 21
Pages: 6528-6544
Year: 2025
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Authors: E. Boutou, J. F. H. Lew-Yee, J. M. Mercero, M. Piris,
Title: Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
Journal: Adv. Quantum Chem.
Volumen: 91
Pages: 169-189
Year: 2025
DOI: 10.1016/bs.aiq.2025.03.001
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Authors: J. Xu, S. Yao, V. Postils, E. Matito, C. Lorent, M. Driess
Title: Isolable Mono-Valent Bismuth Complexes with a Redox Non-Innocent Bis(silylenyl)carborane Ligand
Journal: Chem. Sci.
Volumen: 16
Pages: 10826-10832
Year: 2025
DOI: 10.1039/D5SC02644J
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Authors: G. Ricci, C. Tonnelé, D. Casanova
Title: Optical Addressability of the Arylnitrene Spin Triplet
Journal: J. Phys. Chem. Lett.
Volume: 16
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Year: 2025
DOI: 10.1021/acs.jpclett.5c01024
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Authors: Y. Yu, A. Izu, J. M. Marín, S Rana, Kunal S. Mali, S. De Feyter, D. Casanova, J. Casado, J. Liu
Title: Piercing Molecular Graphenes: Precision Synthesis and Photophysics of NBN-Edged Porous Molecular Carbons
Journal: J. Am. Chem. Soc.
Volume: 147
Pages: 20098-20108
Year: 2025
DOI: 10.1021/jacs.5c06175
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Authors: R. Grande‐Aztazi, E. Matito, J. M. Ugalde, J. M. Mercero
Title: The Aromaticity of Osmapentalenes Derivatives – An Analysis Based on Electron‐Delocalization Indices
Journal: ChemPhysChem
Volume: 26
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Year: 2025
DOI: 10.1002/cphc.202400713
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Authors: J. F. H. Lew-Yee, J. M. del Campo, M. Piris
Title: Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
Journal: Phys. Rev. Lett.
Volume: 134
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Year: 2025
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Authors: A. Dellai, L. Muccioli, F. Castet, C. Tonnelé
Title: Second Harmonic Response of Azobenzene Self-Assembled Monolayers: the Effect of Push/Pull Substitution
Journal: J. Phys. Chem. C
Volume: 129
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Year: 2025
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Authors: A. I. Aranburu, M. Elorza, P. R. G. Valle, A. Pazos, A. Brodolin, P. Herrero-Gómez, J. E. Barcelon, G. Molina-Terriza, F. Monrabal, C. Rogero, F. P. Cossío, J. J. Gómez-Cadenas, C. Tonnelé, Z. Freixa, and the NEXT Collaboration
Title: Iridium-Based Time-Resolved Luminescent Sensor for Ba2+ Detection
Journal: ACS Sensors
Volume: 10
Pages: 2487-2498
Year: 2025
DOI: 10.1021/acssensors.4c01892
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Authors: A. Cebreiro-Gallardo, D. Casanova
Title: Efficient state-interaction approach for the g-matrix analysis in high-spin molecules
Journal: Phys. Chem. Chem. Phys.
Volume: 27
Pages: 7093-7103
Year: 2025
DOI: 10.1039/D4CP04511D
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Authors: L. Maierhofer, R. Prieto-Montero, T. Cubiella, A. Díaz-Andrés, N. Morales-Benítez, D. Casanova, V. Martínez-Martínez, M.-D. Chiara, E. Mann, J. L. Chiara
Title: A carnitine-based BODIPY photosensitizer
Journal: J. Mater. Chem. B
Volume: 13
Pages: 4330-4340
Year: 2025
DOI: 10.1039/D4TB02782E
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Authors: X. Xu, L. Soriano-Agueda, X. López, E. Ramos-Cordoba, E. Matito
Title: How Many Distinct and Reliable Multireference Diagnostics Are There?
Journal: J. Chem. Phys.
Volumen: 162
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Year: 2025
DOI: 10.1063/5.0250636
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Authors: J. F. H. Lew Yee, M. Piris
Title: Efficient Energy Measurement of Chemical Systems via One-Particle Reduced Density Matrix: A NOF-VQE Approach for Optimized Sampling.
Journal: J. Chem. Theory Comput.
Volume: 21
Pages: 2402–2413
Year: 2025
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Authors: K. Lam, R. J. Dillon, A. Carreras, T. Nishiuchi, T. Kubo, R. O. Al-Kaysi, D. Casanova, C. J. Bardeen
Title: Using an aromatic linker to optimize charge-resonance states, photodimerization and reversibility in covalent anthracene dimers
Journal: Phys. Chem. Chem. Phys.
Volume: 27
Pages: 5305-5316
Year: 2025
DOI: 10.1039/D4CP04022H
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Authors: A. Omist, A. Cebreiro-Gallardo, M. Hugget, R. A. Boto, D. Casanova
Title: Magnetic Properties, Spin-Vibration Couplings, and Temperature Effects in Phenalenyl and Triangulene
Journal: J. Chem. Theory Comput.
Volume: 21
Pages: 1153-1162
Year: 2025
DOI: 10.1021/acs.jctc.4c01255
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Authors: A. Cárdenas, F. Lirette, J. M. Marín-Beloqui, A. Carreras, D. Casanova, J. Boismenu-Lavoie, J-F. Morin, J. Casado
Title: Folded–twisted mechanisms control dynamic redox properties, photophysics and electron transfer of anthanthrene-quinodimethanes
Journal: Chem. Sci.
Volume: 16
Pages: 1925-1931
Year: 2025
DOI: 10.1039/D4SC06442A
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Authors: M. Privado, S. Moles Quintero, M. Barrejón, P. de La Cruz, Janaarthana Babu P. M., D. Casanova, F. Langa, J. Casado
Title: Dibenzoquinone Cyclopentadithiophene Diradicaloids Show Optical Transitions of Different Spin States and Anomalous Near-Infrared Emission
Journal: Angew. Chem. Int. Ed.
Volume: 64
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Year: 2025
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Authors: D. Silva-Brea, J. Aduriz-Arrizabalaga, D. De Sancho, X. Lopez
Title: Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations
Journal: Journal of Inorganic Biochemistry
Volume: 264
Pages: 112807
Year: 2025
DOI: 10.1016/j.jinorgbio.2024.112807
