The development of advanced methodologies in theoretical chemistry has been crucial to improve our microscopic understanding of molecular processes, not only enhancing our ability to model and predict chemical phenomena with greater accuracy but also opening new avenues for research and application across various scientific disciplines. Methodological advances in theoretical modelling and computational implementations can further extend the scale and resolution of systems under study and drive progress in areas such as materials science, drug discovery, and environmental chemistry.

This Collection aims to highlight innovative research that advances our understanding of electronic structure and chemical dynamics and the application of computational methodologies. We welcome submissions that introduce novel approaches, sophisticated algorithms, and comprehensive theoretical frameworks with broad applicability across the field.