Multi-scale simulations of complexation behavior of lanthanides and actinides with soft-hard donor-based ligands

Key Points

• Complexation behavior is influenced by both soft and hard donor-based ligands, enhancing our understanding of these interactions.
• High-level simulations provide insights into the binding affinities of lanthanides and actinides in complex systems.
• Employing multi-scale simulations allowed for detailed analysis of ligand interactions and their effects on complexation.
• These findings emphasize the importance of ligand properties in designing systems for industrial and environmental applications.