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Authors: J. F. H. Lew-Yee, I. Mitxelena, J. M. del Campo, M. Piris
Title: DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
Journal: J. Chem. Phys.
Volume: 164
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Year: 2026
DOI: 10.1063/5.0316927
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Authors: A. Rodríguez-Jiménez, J.P. Calupitan, D. Casanova
Title: Electronic structure origins of radical character in triangular fused acenes: sextet stabilization vs. antiaromaticity release
Journal: Org. Chem. Front.
Volume: 13
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Year: 2026
DOI: 10.1039/D5QO01343G
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Authors: A. Carreras, R. Orús, D. Casanova
Title: Limitations of quantum hardware for molecular energy estimation using VQE
Journal: Phys. Chem. Chem. Phys.
Volume: 28
Pages: 2834-2846
Year: 2026
DOI: 10.1039/D5CP03907J
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Authors: A. Omist, D. Casanova
Title: Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling
Journal: J. Chem. Theory Comput.
Volume: 22
Pages: 963-971
Year: 2026
DOI: 10.1021/acs.jctc.5c01904
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Author: S.J. Grabowski
Title: Are there specific sub-classes of halogen bonds? A statistical analysis of the interactions in crystal structures
Journal: CrystEngComm.
Volume: 28
Pages: 649-662
Year: 2026
DOI: 10.1039/d5ce00826c
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Authors: A. Manjanath, D. Casanova, R. Sahara, C-P. Hsu
Title: Localized Molecular Orbitals for Single Excitation Theories
Journal: J. Comput. Chem.
Volume: 47
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Year: 2026
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