Reply to the 'Comment on "Designing potentially singlet fission materials with an anti-Kasha behaviour"' by K. Jindal, A. Majumdar and R. Ramakrishnan, , 2025, , DOI: 10.1039/D4CP02863E.

In this reply to the preceding paper by K. Jindal, A. Majumdar, and R.

Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour.

Correction for 'Designing potentially singlet fission materials with an anti-Kasha behaviour' by Ricardo Pino-Rios , , 2024, , 15386-15392, https://doi.org/10.1039/D4CP01284D.

Exploring Local Reactivity of Large Systems through Combining Conceptual DFT and the GFN2-xTB Method.

This study evaluates the ability of the GFN2-xTB method and Conceptual Density Functional Theory-derived tools to predict local reactivity in large systems. Carbon-based systems such as C, C, Li@C, C, C, C, and C have been used as test sets, and the orbital-weighted dual descriptor was employed to identify nucleophilic and electrophilic regions, providing a comprehensive analysis of their reactivity patterns. The results confirm that the GFN2-xTB method accurately reproduces reactivity profiles observed experimentally and at the DFT level, particularly in well-known fullerenes like C and C.

Exploring the potential energy surface of BH: an exception of the Wade-Mingos rules.

An analysis of the potential energy surface of BH which, according to Wade-Mingos rules should have a tetrahedral structure, is presented. Our results indicate that the global minimum has a planar diamond-like boron skeleton and that the nearest local minimum lies 7.8 kcal mol above it.

Aromatic stabilization energies in excited states at the multiconfigurational level: assessment in archetypal organic rings.

In this study, the excited state (anti)aromaticity of archetypal rings: benzene, cyclobutadiene, and cyclooctatetraene, was investigated using the energetic criterion by calculating aromatic stabilization energies. Calculations were performed at the multiconfigurational level, including dynamic correlation effect corrections using the N-electron valence state perturbation theory (NEVPT2) method. Results were compared with previously published data based on the magnetic and delocalization criteria.