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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
Pages: 124102
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
DOI: 10.1021/acs.jctc.4c01734
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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
Pages: e202413988
Year: 2025
DOI: 10.1002/anie.202413988
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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
