2025/05/08 by Gianluca Regni, Lorenzo Baldinelli, Giovanni Bistoni · 1 voice · 10 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Cold Atom Physics and Bose-Einstein Condensates #Computational science #Computer science #Dispersion (optics) #Energy (signal processing) #Materials science #Molecule #Nanotechnology #Optics #Physics #Quantum #Quantum chemical #Quantum mechanics
paper · pdf · doi:10.1021/acscentsci.5c00356
published in ACS Central Science 11(6), 890-898 (American Chemical Society)
openalex publication_date 2025/05/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22
High Resolution Image Download MS PowerPoint Slide London dispersion (LD) forces are ubiquitous in chemistry and biology, governing processes such as binding of drugs to protein targets, the formation and stability of reaction intermediates, and the selectivity of enantioselective transformations. Developing an experimental or quantum chemical method to quantify atomic contributions to LD energy could open up new pathways for controlling reaction selectivity and guiding molecular design. Herein, we initially introduce Atomic Decomposition of London Dispersion energy (ADLD), a computational method that provides atomic-level resolution in quantifying LD energy at the “gold standard” level of quantum chemistry. Through a series of case studies, we reveal that LD is highly sensitive to variations in the electronic structure, including spin state, charge, and valence bond resonance effects─key factors often overlooked. Furthermore, we uncover the fundamental origin of the recently proposed gravitational-like relationship describing the distance dependence of LD energy in molecular systems. In doing so, we reconcile these recent findings with Fritz London’s original formulation in 1930, offering a unified perspective on the fundamental nature of LD forces.